id
stringlengths 64
64
| smiles
stringlengths 1
171
| xyz
stringlengths 36
1.1k
| mol2000
stringlengths 160
4.08k
| mol3000
stringlengths 222
3.06k
| charge
int64 -8
6
| dft_energy
float64 -21,127.45
0
| xtb1_energy
float64 -147.55
0.24
⌀ |
|---|---|---|---|---|---|---|---|
6fb6d8e8513c3181aab93535d494157a9e8cf6e216e0356c0c4c4a3cb15bffbd | [H]OC([H])([H])C([H])([H])C([H])([H])N1([H])C([H])([H])C([H])([H])N([H])(C([H])([H])C2C([H])NC([H])C([H])C2[H])C([H])([H])C1([H])[H] | [XYZ]
40
H23 C13 N3 O1
O 0.954 1.790 -0.244
C 2.400 1.967 -0.240
C 3.047 0.741 -0.864
C 2.985 -0.594 -0.152
N 1.700 -1.406 -0.195
C 0.713 -1.031 0.841
C -0.566 -1.807 0.609
N -1.200 -1.565 -0.714
C -2.569 -0.936 -0.510
C -2.462 0.323 0.329
C -3.127 0.435 1.625
C -3.061 1.660 2.260
C -2.093 2.708 1.700
N -1.540 2.594 0.495
C -1.747 1.457 -0.188
C -0.187 -0.898 -1.591
C 1.075 -1.620 -1.537
H 0.605 2.627 0.226
H 2.547 2.843 -0.854
H 2.682 2.138 0.791
H 2.630 0.657 -1.909
H 4.118 1.025 -0.911
H 3.726 -1.365 -0.584
H 3.185 -0.406 0.913
H 1.956 -2.397 0.158
H 0.573 0.109 0.814
H 1.134 -1.303 1.831
H -1.247 -1.402 1.406
H -0.408 -2.846 0.834
H -1.420 -2.464 -1.157
H -3.073 -0.779 -1.512
H -3.080 -1.662 0.191
H -3.665 -0.314 2.220
H -3.627 1.802 3.275
H -1.986 3.652 2.194
H -1.279 1.470 -1.217
H -0.484 -0.873 -2.676
H -0.078 0.169 -1.367
H 0.912 -2.672 -1.624
H 1.702 -1.193 -2.324[\XYZ] | [V2000]
ChemNLP 3D
40 41 0 0 0 0 0 0 0 0999 V2000
0.9537 1.7904 -0.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 1.9669 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0467 0.7407 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9853 -0.5938 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6999 -1.4064 -0.1947 N 0 0 0 0 0 4 0 0 0 0 0 0
0.7127 -1.0309 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5659 -1.8069 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2002 -1.5648 -0.7140 N 0 0 0 0 0 4 0 0 0 0 0 0
-2.5694 -0.9356 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4616 0.3234 0.3288 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.1272 0.4349 1.6246 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.0613 1.6598 2.2600 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.0932 2.7083 1.6996 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.5400 2.5942 0.4950 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.7471 1.4571 -0.1879 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1868 -0.8980 -1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0753 -1.6199 -1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6046 2.6271 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5470 2.8427 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6818 2.1377 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6299 0.6570 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1177 1.0248 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7263 -1.3649 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 -0.4055 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9558 -2.3968 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5734 0.1087 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1339 -1.3033 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2467 -1.4025 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4084 -2.8462 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4202 -2.4637 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0731 -0.7791 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0802 -1.6624 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6655 -0.3143 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6269 1.8024 3.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9861 3.6523 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2788 1.4696 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4842 -0.8726 -2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0775 0.1690 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9120 -2.6715 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7022 -1.1928 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 18 1 0
2 3 1 0
2 19 1 0
2 20 1 0
3 4 1 0
3 21 1 0
3 22 1 0
4 5 1 0
4 23 1 0
4 24 1 0
5 6 1 0
5 17 1 0
5 25 1 0
6 7 1 0
6 26 1 0
6 27 1 0
7 8 1 0
7 28 1 0
7 29 1 0
8 9 1 0
8 16 1 0
8 30 1 0
9 10 1 0
9 31 1 0
9 32 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 33 1 0
12 13 1 0
12 34 1 0
13 14 1 0
13 35 1 0
14 15 1 0
15 36 1 0
16 17 1 0
16 37 1 0
16 38 1 0
17 39 1 0
17 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 41 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.953716 1.790403 -0.244063 0
M V30 2 C 2.399588 1.966902 -0.239822 0
M V30 3 C 3.046727 0.740693 -0.864134 0
M V30 4 C 2.985254 -0.593805 -0.152139 0
M V30 5 N 1.699918 -1.406431 -0.194667 0 VAL=4
M V30 6 C 0.712665 -1.030907 0.841115 0
M V30 7 C -0.565898 -1.806935 0.608729 0
M V30 8 N -1.200184 -1.564841 -0.714035 0 VAL=4
M V30 9 C -2.569375 -0.935565 -0.509950 0
M V30 10 C -2.461553 0.323368 0.328796 0 VAL=3
M V30 11 C -3.127192 0.434898 1.624606 0 VAL=3
M V30 12 C -3.061252 1.659845 2.260037 0 VAL=3
M V30 13 C -2.093241 2.708287 1.699578 0 VAL=3
M V30 14 N -1.539981 2.594176 0.494963 0 VAL=2
M V30 15 C -1.747139 1.457104 -0.187880 0 VAL=3
M V30 16 C -0.186815 -0.898016 -1.590981 0
M V30 17 C 1.075281 -1.619900 -1.537068 0
M V30 18 H 0.604576 2.627117 0.225764 0
M V30 19 H 2.546982 2.842669 -0.853554 0
M V30 20 H 2.681806 2.137712 0.790831 0
M V30 21 H 2.629865 0.656980 -1.909056 0
M V30 22 H 4.117670 1.024817 -0.911378 0
M V30 23 H 3.726300 -1.364879 -0.583711 0
M V30 24 H 3.185429 -0.405543 0.913047 0
M V30 25 H 1.955756 -2.396813 0.157604 0
M V30 26 H 0.573360 0.108654 0.813627 0
M V30 27 H 1.133917 -1.303272 1.831059 0
M V30 28 H -1.246685 -1.402484 1.405521 0
M V30 29 H -0.408403 -2.846163 0.833743 0
M V30 30 H -1.420244 -2.463735 -1.156529 0
M V30 31 H -3.073150 -0.779123 -1.512151 0
M V30 32 H -3.080219 -1.662357 0.190677 0
M V30 33 H -3.665475 -0.314302 2.219996 0
M V30 34 H -3.626948 1.802362 3.274964 0
M V30 35 H -1.986067 3.652285 2.194489 0
M V30 36 H -1.278846 1.469587 -1.216902 0
M V30 37 H -0.484167 -0.872557 -2.675889 0
M V30 38 H -0.077540 0.168988 -1.366949 0
M V30 39 H 0.912036 -2.671503 -1.623635 0
M V30 40 H 1.702181 -1.192794 -2.324061 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 18
M V30 3 1 2 3
M V30 4 1 2 19
M V30 5 1 2 20
M V30 6 1 3 4
M V30 7 1 3 21
M V30 8 1 3 22
M V30 9 1 4 5
M V30 10 1 4 23
M V30 11 1 4 24
M V30 12 1 5 6
M V30 13 1 5 17
M V30 14 1 5 25
M V30 15 1 6 7
M V30 16 1 6 26
M V30 17 1 6 27
M V30 18 1 7 8
M V30 19 1 7 28
M V30 20 1 7 29
M V30 21 1 8 9
M V30 22 1 8 16
M V30 23 1 8 30
M V30 24 1 9 10
M V30 25 1 9 31
M V30 26 1 9 32
M V30 27 1 10 11
M V30 28 1 10 15
M V30 29 1 11 12
M V30 30 1 11 33
M V30 31 1 12 13
M V30 32 1 12 34
M V30 33 1 13 14
M V30 34 1 13 35
M V30 35 1 14 15
M V30 36 1 15 36
M V30 37 1 16 17
M V30 38 1 16 37
M V30 39 1 16 38
M V30 40 1 17 39
M V30 41 1 17 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -748.114671 | -53.096257 |
7a2ba934c04142b95b626f8506eb0ceba4fc7a383446052b144d108a6ca73a4b | [H]OC([H])([H])C([H])([H])C([H])([H])N1([H])C([H])([H])C([H])([H])N([H])(C([H])([H])C2C([H])NC([H])C([H])C2[H])C([H])([H])C1([H])[H] | [XYZ]
40
H23 C13 N3 O1
O 0.902 1.733 -0.181
C 2.283 2.059 -0.342
C 2.906 0.802 -0.972
C 2.898 -0.422 0.068
N 1.689 -1.433 -0.038
C 0.543 -1.166 0.900
C -0.631 -2.057 0.528
N -1.252 -1.655 -0.771
C -2.542 -0.757 -0.647
C -2.443 0.394 0.234
C -2.790 0.418 1.593
C -2.618 1.591 2.335
C -2.029 2.736 1.731
N -1.654 2.688 0.467
C -1.888 1.589 -0.240
C -0.168 -0.972 -1.603
C 1.164 -1.664 -1.399
H 0.423 2.546 -0.021
H 2.332 2.991 -1.005
H 2.723 2.298 0.673
H 2.431 0.592 -1.913
H 3.949 1.036 -1.210
H 3.819 -1.029 -0.141
H 3.057 -0.027 1.079
H 2.045 -2.348 0.231
H 0.310 -0.123 0.804
H 0.894 -1.360 1.912
H -1.394 -1.977 1.346
H -0.293 -3.098 0.476
H -1.585 -2.542 -1.191
H -2.775 -0.518 -1.703
H -3.303 -1.477 -0.361
H -3.291 -0.467 2.055
H -3.017 1.619 3.378
H -1.821 3.573 2.381
H -1.603 1.701 -1.315
H -0.423 -1.026 -2.665
H -0.058 0.052 -1.309
H 1.148 -2.755 -1.507
H 1.827 -1.326 -2.150[\XYZ] | [V2000]
ChemNLP 3D
40 41 0 0 0 0 0 0 0 0999 V2000
0.9017 1.7328 -0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2831 2.0587 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9055 0.8025 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8984 -0.4217 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 -1.4332 -0.0383 N 0 0 0 0 0 4 0 0 0 0 0 0
0.5432 -1.1663 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6309 -2.0573 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2516 -1.6553 -0.7712 N 0 0 0 0 0 4 0 0 0 0 0 0
-2.5425 -0.7571 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4429 0.3938 0.2344 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.7896 0.4182 1.5928 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6180 1.5912 2.3351 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.0287 2.7359 1.7309 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.6543 2.6880 0.4672 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.8880 1.5885 -0.2395 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1684 -0.9719 -1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1639 -1.6641 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4226 2.5464 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3317 2.9907 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7235 2.2980 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4314 0.5917 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9487 1.0361 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8192 -1.0285 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0566 -0.0273 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0455 -2.3479 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3096 -0.1226 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8939 -1.3600 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3941 -1.9772 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2933 -3.0984 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5846 -2.5424 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7752 -0.5176 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3026 -1.4771 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2911 -0.4672 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0168 1.6188 3.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8209 3.5726 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6033 1.7014 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4231 -1.0259 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0577 0.0523 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1482 -2.7547 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8272 -1.3255 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 18 1 0
2 3 1 0
2 19 1 0
2 20 1 0
3 4 1 0
3 21 1 0
3 22 1 0
4 5 1 0
4 23 1 0
4 24 1 0
5 6 1 0
5 17 1 0
5 25 1 0
6 7 1 0
6 26 1 0
6 27 1 0
7 8 1 0
7 28 1 0
7 29 1 0
8 9 1 0
8 16 1 0
8 30 1 0
9 10 1 0
9 31 1 0
9 32 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 33 1 0
12 13 1 0
12 34 1 0
13 14 1 0
13 35 1 0
14 15 1 0
15 36 1 0
16 17 1 0
16 37 1 0
16 38 1 0
17 39 1 0
17 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 41 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.901685 1.732796 -0.180993 0
M V30 2 C 2.283051 2.058657 -0.341811 0
M V30 3 C 2.905516 0.802489 -0.971679 0
M V30 4 C 2.898446 -0.421653 0.067856 0
M V30 5 N 1.688677 -1.433238 -0.038265 0 VAL=4
M V30 6 C 0.543196 -1.166336 0.899936 0
M V30 7 C -0.630906 -2.057255 0.527942 0
M V30 8 N -1.251620 -1.655346 -0.771173 0 VAL=4
M V30 9 C -2.542492 -0.757129 -0.647309 0
M V30 10 C -2.442882 0.393820 0.234380 0 VAL=3
M V30 11 C -2.789596 0.418242 1.592827 0 VAL=3
M V30 12 C -2.618026 1.591168 2.335096 0 VAL=3
M V30 13 C -2.028746 2.735861 1.730889 0 VAL=3
M V30 14 N -1.654347 2.688049 0.467189 0 VAL=2
M V30 15 C -1.887953 1.588517 -0.239524 0 VAL=3
M V30 16 C -0.168420 -0.971925 -1.602778 0
M V30 17 C 1.163904 -1.664121 -1.399009 0
M V30 18 H 0.422616 2.546387 -0.021398 0
M V30 19 H 2.331689 2.990694 -1.005169 0
M V30 20 H 2.723472 2.298006 0.673396 0
M V30 21 H 2.431423 0.591747 -1.912983 0
M V30 22 H 3.948656 1.036090 -1.209673 0
M V30 23 H 3.819194 -1.028547 -0.140706 0
M V30 24 H 3.056633 -0.027291 1.078860 0
M V30 25 H 2.045460 -2.347889 0.231019 0
M V30 26 H 0.309642 -0.122630 0.803938 0
M V30 27 H 0.893896 -1.360011 1.912160 0
M V30 28 H -1.394115 -1.977237 1.345814 0
M V30 29 H -0.293338 -3.098418 0.476151 0
M V30 30 H -1.584635 -2.542352 -1.191435 0
M V30 31 H -2.775227 -0.517630 -1.702922 0
M V30 32 H -3.302640 -1.477073 -0.361065 0
M V30 33 H -3.291131 -0.467245 2.054682 0
M V30 34 H -3.016794 1.618788 3.378283 0
M V30 35 H -1.820871 3.572582 2.380706 0
M V30 36 H -1.603308 1.701376 -1.315423 0
M V30 37 H -0.423126 -1.025917 -2.665217 0
M V30 38 H -0.057729 0.052294 -1.308865 0
M V30 39 H 1.148153 -2.754748 -1.506593 0
M V30 40 H 1.827200 -1.325508 -2.149723 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 18
M V30 3 1 2 3
M V30 4 1 2 19
M V30 5 1 2 20
M V30 6 1 3 4
M V30 7 1 3 21
M V30 8 1 3 22
M V30 9 1 4 5
M V30 10 1 4 23
M V30 11 1 4 24
M V30 12 1 5 6
M V30 13 1 5 17
M V30 14 1 5 25
M V30 15 1 6 7
M V30 16 1 6 26
M V30 17 1 6 27
M V30 18 1 7 8
M V30 19 1 7 28
M V30 20 1 7 29
M V30 21 1 8 9
M V30 22 1 8 16
M V30 23 1 8 30
M V30 24 1 9 10
M V30 25 1 9 31
M V30 26 1 9 32
M V30 27 1 10 11
M V30 28 1 10 15
M V30 29 1 11 12
M V30 30 1 11 33
M V30 31 1 12 13
M V30 32 1 12 34
M V30 33 1 13 14
M V30 34 1 13 35
M V30 35 1 14 15
M V30 36 1 15 36
M V30 37 1 16 17
M V30 38 1 16 37
M V30 39 1 16 38
M V30 40 1 17 39
M V30 41 1 17 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -748.159558 | -53.134027 |
d59ebc9dd48cf619298c14facccb142bc9f5eea38be93a36f865c21cd2446934 | [H]OC([H])([H])C([H])([H])C([H])([H])N1([H])C([H])([H])C([H])([H])N([H])(C([H])([H])C2C([H])NC([H])C([H])C2[H])C([H])([H])C1([H])[H] | [XYZ]
40
H23 C13 N3 O1
O 6.471 -0.322 -1.728
C 5.542 -0.712 -0.770
C 4.121 -0.363 -1.300
C 3.087 -0.329 -0.183
N 1.820 0.358 -0.650
C 1.018 -0.453 -1.622
C -0.133 -1.162 -0.929
N -1.112 -0.175 -0.386
C -1.986 -0.792 0.692
C -3.105 0.156 1.042
C -3.299 0.598 2.350
C -4.375 1.433 2.606
C -5.203 1.811 1.556
N -5.004 1.398 0.308
C -3.999 0.579 0.056
C -0.439 1.081 0.071
C 0.987 0.803 0.511
H 6.847 -1.062 -2.224
H 5.724 -0.136 0.149
H 5.603 -1.783 -0.533
H 3.840 -1.076 -2.078
H 4.194 0.627 -1.761
H 3.456 0.262 0.660
H 2.814 -1.326 0.173
H 2.140 1.196 -1.150
H 0.651 0.221 -2.399
H 1.679 -1.190 -2.084
H -0.662 -1.797 -1.644
H 0.227 -1.783 -0.105
H -1.762 0.087 -1.137
H -1.349 -1.018 1.550
H -2.368 -1.726 0.269
H -2.635 0.279 3.146
H -4.568 1.784 3.613
H -6.052 2.466 1.718
H -3.886 0.241 -0.973
H -0.464 1.799 -0.753
H -1.020 1.485 0.905
H 1.438 1.713 0.912
H 1.018 0.025 1.277[\XYZ] | [V2000]
ChemNLP 3D
40 41 0 0 0 0 0 0 0 0999 V2000
6.4715 -0.3223 -1.7283 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5418 -0.7118 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1214 -0.3630 -1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 -0.3294 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8203 0.3585 -0.6497 N 0 0 0 0 0 4 0 0 0 0 0 0
1.0185 -0.4533 -1.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1326 -1.1624 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1122 -0.1750 -0.3861 N 0 0 0 0 0 4 0 0 0 0 0 0
-1.9864 -0.7924 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1047 0.1561 1.0420 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.2986 0.5985 2.3499 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.3751 1.4335 2.6063 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.2025 1.8113 1.5563 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.0044 1.3976 0.3079 N 0 0 0 0 0 2 0 0 0 0 0 0
-3.9985 0.5785 0.0562 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4394 1.0809 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9869 0.8028 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8468 -1.0621 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7244 -0.1359 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6035 -1.7828 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8399 -1.0765 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1938 0.6271 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4560 0.2619 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8141 -1.3256 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 1.1955 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6511 0.2215 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 -1.1899 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6620 -1.7974 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2267 -1.7835 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7618 0.0866 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3493 -1.0176 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 -1.7262 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6350 0.2793 3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5681 1.7838 3.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0522 2.4661 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8864 0.2412 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4641 1.7987 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0204 1.4854 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4384 1.7132 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0179 0.0251 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 18 1 0
2 3 1 0
2 19 1 0
2 20 1 0
3 4 1 0
3 21 1 0
3 22 1 0
4 5 1 0
4 23 1 0
4 24 1 0
5 6 1 0
5 17 1 0
5 25 1 0
6 7 1 0
6 26 1 0
6 27 1 0
7 8 1 0
7 28 1 0
7 29 1 0
8 9 1 0
8 16 1 0
8 30 1 0
9 10 1 0
9 31 1 0
9 32 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 33 1 0
12 13 1 0
12 34 1 0
13 14 1 0
13 35 1 0
14 15 1 0
15 36 1 0
16 17 1 0
16 37 1 0
16 38 1 0
17 39 1 0
17 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 41 0 0 0
M V30 BEGIN ATOM
M V30 1 O 6.471471 -0.322252 -1.728291 0
M V30 2 C 5.541787 -0.711790 -0.769580 0
M V30 3 C 4.121442 -0.363007 -1.300108 0
M V30 4 C 3.086589 -0.329405 -0.182682 0
M V30 5 N 1.820326 0.358499 -0.649740 0 VAL=4
M V30 6 C 1.018496 -0.453285 -1.621930 0
M V30 7 C -0.132562 -1.162435 -0.928913 0
M V30 8 N -1.112158 -0.175026 -0.386069 0 VAL=4
M V30 9 C -1.986376 -0.792418 0.691746 0
M V30 10 C -3.104746 0.156072 1.042039 0 VAL=3
M V30 11 C -3.298588 0.598461 2.349858 0 VAL=3
M V30 12 C -4.375065 1.433477 2.606345 0 VAL=3
M V30 13 C -5.202528 1.811321 1.556253 0 VAL=3
M V30 14 N -5.004360 1.397590 0.307932 0 VAL=2
M V30 15 C -3.998533 0.578502 0.056193 0 VAL=3
M V30 16 C -0.439415 1.080939 0.070810 0
M V30 17 C 0.986937 0.802802 0.510558 0
M V30 18 H 6.846753 -1.062116 -2.223557 0
M V30 19 H 5.724411 -0.135941 0.149073 0
M V30 20 H 5.603461 -1.782809 -0.532639 0
M V30 21 H 3.839925 -1.076489 -2.077809 0
M V30 22 H 4.193831 0.627132 -1.760751 0
M V30 23 H 3.455992 0.261873 0.660002 0
M V30 24 H 2.814125 -1.325606 0.172820 0
M V30 25 H 2.139520 1.195540 -1.149735 0
M V30 26 H 0.651120 0.221497 -2.399381 0
M V30 27 H 1.679165 -1.189917 -2.084045 0
M V30 28 H -0.661955 -1.797366 -1.643717 0
M V30 29 H 0.226721 -1.783485 -0.105133 0
M V30 30 H -1.761782 0.086622 -1.136633 0
M V30 31 H -1.349334 -1.017589 1.549719 0
M V30 32 H -2.368296 -1.726179 0.269159 0
M V30 33 H -2.635042 0.279264 3.146478 0
M V30 34 H -4.568090 1.783847 3.612679 0
M V30 35 H -6.052158 2.466116 1.718059 0
M V30 36 H -3.886383 0.241164 -0.973374 0
M V30 37 H -0.464101 1.798706 -0.753030 0
M V30 38 H -1.020379 1.485403 0.905150 0
M V30 39 H 1.438425 1.713190 0.912265 0
M V30 40 H 1.017945 0.025123 1.276970 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 18
M V30 3 1 2 3
M V30 4 1 2 19
M V30 5 1 2 20
M V30 6 1 3 4
M V30 7 1 3 21
M V30 8 1 3 22
M V30 9 1 4 5
M V30 10 1 4 23
M V30 11 1 4 24
M V30 12 1 5 6
M V30 13 1 5 17
M V30 14 1 5 25
M V30 15 1 6 7
M V30 16 1 6 26
M V30 17 1 6 27
M V30 18 1 7 8
M V30 19 1 7 28
M V30 20 1 7 29
M V30 21 1 8 9
M V30 22 1 8 16
M V30 23 1 8 30
M V30 24 1 9 10
M V30 25 1 9 31
M V30 26 1 9 32
M V30 27 1 10 11
M V30 28 1 10 15
M V30 29 1 11 12
M V30 30 1 11 33
M V30 31 1 12 13
M V30 32 1 12 34
M V30 33 1 13 14
M V30 34 1 13 35
M V30 35 1 14 15
M V30 36 1 15 36
M V30 37 1 16 17
M V30 38 1 16 37
M V30 39 1 16 38
M V30 40 1 17 39
M V30 41 1 17 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -748.169123 | -53.144996 |
5e490bd48e9a478fbb40241f2b63fdb76acda6b2a11d5da14e31797418928607 | [H]OC([H])([H])C([H])([H])C([H])([H])N1([H])C([H])([H])C([H])([H])N([H])(C([H])([H])C2C([H])NC([H])C([H])C2[H])C([H])([H])C1([H])[H] | [XYZ]
40
H23 C13 N3 O1
O 5.725 -1.385 -2.157
C 5.694 -0.650 -0.952
C 4.314 0.323 -1.138
C 3.341 0.604 0.062
N 1.842 0.501 -0.264
C 1.443 -0.818 -0.884
C -0.019 -0.694 -1.426
N -1.060 -0.033 -0.536
C -2.161 -0.853 0.263
C -3.195 0.046 0.756
C -3.005 0.635 2.024
C -3.973 1.574 2.384
C -5.138 1.786 1.545
N -5.405 1.089 0.470
C -4.463 0.165 0.177
C -0.363 1.073 0.308
C 0.897 0.619 1.017
H 6.389 -2.083 -2.073
H 6.574 -0.016 -0.779
H 5.522 -1.364 -0.123
H 3.763 0.035 -2.063
H 4.795 1.220 -1.532
H 3.496 1.656 0.358
H 3.501 -0.034 0.939
H 1.542 1.257 -0.835
H 2.099 -0.871 -1.774
H 1.670 -1.687 -0.208
H 0.084 -0.047 -2.287
H -0.443 -1.629 -1.806
H -1.645 0.549 -1.198
H -1.621 -1.469 0.979
H -2.457 -1.607 -0.392
H -2.109 0.230 2.547
H -3.706 2.240 3.204
H -5.968 2.490 1.825
H -4.724 -0.424 -0.631
H -0.245 1.888 -0.390
H -1.153 1.343 1.013
H 1.253 1.255 1.786
H 0.893 -0.274 1.586[\XYZ] | [V2000]
ChemNLP 3D
40 41 0 0 0 0 0 0 0 0999 V2000
5.7247 -1.3848 -2.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6937 -0.6500 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3142 0.3232 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3411 0.6038 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8425 0.5012 -0.2636 N 0 0 0 0 0 4 0 0 0 0 0 0
1.4431 -0.8176 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0194 -0.6945 -1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0602 -0.0329 -0.5355 N 0 0 0 0 0 4 0 0 0 0 0 0
-2.1610 -0.8534 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1954 0.0457 0.7559 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.0051 0.6350 2.0237 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.9730 1.5743 2.3837 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.1376 1.7862 1.5453 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.4053 1.0889 0.4704 N 0 0 0 0 0 2 0 0 0 0 0 0
-4.4630 0.1645 0.1774 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3631 1.0730 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8967 0.6194 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3886 -2.0831 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5740 -0.0164 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5222 -1.3642 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7626 0.0352 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7945 1.2199 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4965 1.6556 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5013 -0.0344 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5418 1.2570 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0994 -0.8712 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6697 -1.6866 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 -0.0468 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4426 -1.6290 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6446 0.5485 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6206 -1.4691 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4571 -1.6074 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1089 0.2300 2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7063 2.2403 3.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9677 2.4899 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7239 -0.4240 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2451 1.8875 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1528 1.3433 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2530 1.2554 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8930 -0.2744 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 18 1 0
2 3 1 0
2 19 1 0
2 20 1 0
3 4 1 0
3 21 1 0
3 22 1 0
4 5 1 0
4 23 1 0
4 24 1 0
5 6 1 0
5 17 1 0
5 25 1 0
6 7 1 0
6 26 1 0
6 27 1 0
7 8 1 0
7 28 1 0
7 29 1 0
8 9 1 0
8 16 1 0
8 30 1 0
9 10 1 0
9 31 1 0
9 32 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 33 1 0
12 13 1 0
12 34 1 0
13 14 1 0
13 35 1 0
14 15 1 0
15 36 1 0
16 17 1 0
16 37 1 0
16 38 1 0
17 39 1 0
17 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 41 0 0 0
M V30 BEGIN ATOM
M V30 1 O 5.724729 -1.384797 -2.157012 0
M V30 2 C 5.693679 -0.650049 -0.952498 0
M V30 3 C 4.314207 0.323242 -1.138244 0
M V30 4 C 3.341050 0.603824 0.061693 0
M V30 5 N 1.842476 0.501173 -0.263631 0 VAL=4
M V30 6 C 1.443060 -0.817573 -0.883845 0
M V30 7 C -0.019385 -0.694458 -1.426366 0
M V30 8 N -1.060182 -0.032902 -0.535508 0 VAL=4
M V30 9 C -2.161036 -0.853353 0.262985 0
M V30 10 C -3.195352 0.045725 0.755902 0 VAL=3
M V30 11 C -3.005050 0.635029 2.023662 0 VAL=3
M V30 12 C -3.973023 1.574281 2.383733 0 VAL=3
M V30 13 C -5.137573 1.786233 1.545304 0 VAL=3
M V30 14 N -5.405316 1.088929 0.470377 0 VAL=2
M V30 15 C -4.462958 0.164532 0.177377 0 VAL=3
M V30 16 C -0.363080 1.073029 0.308130 0
M V30 17 C 0.896662 0.619371 1.016953 0
M V30 18 H 6.388598 -2.083108 -2.073081 0
M V30 19 H 6.574044 -0.016413 -0.779422 0
M V30 20 H 5.522214 -1.364164 -0.123301 0
M V30 21 H 3.762576 0.035235 -2.062743 0
M V30 22 H 4.794527 1.219870 -1.532336 0
M V30 23 H 3.496468 1.655649 0.357632 0
M V30 24 H 3.501350 -0.034441 0.939117 0
M V30 25 H 1.541831 1.257006 -0.835110 0
M V30 26 H 2.099391 -0.871225 -1.773892 0
M V30 27 H 1.669744 -1.686554 -0.207524 0
M V30 28 H 0.083575 -0.046770 -2.287495 0
M V30 29 H -0.442561 -1.628976 -1.806190 0
M V30 30 H -1.644572 0.548542 -1.197890 0
M V30 31 H -1.620637 -1.469131 0.979135 0
M V30 32 H -2.457121 -1.607418 -0.391592 0
M V30 33 H -2.108910 0.229996 2.547094 0
M V30 34 H -3.706315 2.240259 3.204313 0
M V30 35 H -5.967718 2.489877 1.825181 0
M V30 36 H -4.723893 -0.424049 -0.631387 0
M V30 37 H -0.245108 1.887535 -0.389872 0
M V30 38 H -1.152835 1.343326 1.013478 0
M V30 39 H 1.253038 1.255406 1.786039 0
M V30 40 H 0.892999 -0.274379 1.585615 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 18
M V30 3 1 2 3
M V30 4 1 2 19
M V30 5 1 2 20
M V30 6 1 3 4
M V30 7 1 3 21
M V30 8 1 3 22
M V30 9 1 4 5
M V30 10 1 4 23
M V30 11 1 4 24
M V30 12 1 5 6
M V30 13 1 5 17
M V30 14 1 5 25
M V30 15 1 6 7
M V30 16 1 6 26
M V30 17 1 6 27
M V30 18 1 7 8
M V30 19 1 7 28
M V30 20 1 7 29
M V30 21 1 8 9
M V30 22 1 8 16
M V30 23 1 8 30
M V30 24 1 9 10
M V30 25 1 9 31
M V30 26 1 9 32
M V30 27 1 10 11
M V30 28 1 10 15
M V30 29 1 11 12
M V30 30 1 11 33
M V30 31 1 12 13
M V30 32 1 12 34
M V30 33 1 13 14
M V30 34 1 13 35
M V30 35 1 14 15
M V30 36 1 15 36
M V30 37 1 16 17
M V30 38 1 16 37
M V30 39 1 16 38
M V30 40 1 17 39
M V30 41 1 17 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -748.069094 | -53.053359 |
088d1fae444313c0566f0135c7d940bb60925bced8419f73bb5b6c410803e78a | [H]OC([H])([H])C([H])([H])C([H])([H])N1([H])C([H])([H])C([H])([H])N([H])(C([H])([H])C2C([H])NC([H])C([H])C2[H])C([H])([H])C1([H])[H] | [XYZ]
40
H23 C13 N3 O1
O 6.396 -1.074 -2.024
C 5.642 -0.691 -0.927
C 4.141 -0.703 -1.332
C 3.369 0.179 -0.366
N 1.944 0.566 -0.695
C 1.245 -0.489 -1.490
C 0.003 -0.969 -0.665
N -0.910 0.114 -0.238
C -1.998 -0.458 0.795
C -3.265 0.304 0.981
C -3.733 0.312 2.310
C -4.879 0.973 2.577
C -5.569 1.460 1.542
N -5.264 1.350 0.266
C -4.086 0.861 -0.050
C -0.101 1.257 0.337
C 1.320 0.963 0.641
H 6.221 -0.498 -2.779
H 5.999 0.283 -0.549
H 5.749 -1.399 -0.151
H 3.832 -1.748 -1.374
H 4.121 -0.306 -2.355
H 3.889 1.111 -0.277
H 3.357 -0.447 0.498
H 2.046 1.398 -1.277
H 0.983 -0.116 -2.455
H 1.880 -1.358 -1.529
H -0.485 -1.755 -1.209
H 0.272 -1.536 0.267
H -1.306 0.565 -1.120
H -1.534 -0.495 1.741
H -2.168 -1.503 0.431
H -3.250 -0.244 3.123
H -5.386 0.645 3.501
H -6.569 1.825 1.794
H -3.814 0.667 -1.075
H -0.077 1.977 -0.524
H -0.612 1.700 1.156
H 1.916 1.843 0.952
H 1.601 0.198 1.361[\XYZ] | [V2000]
ChemNLP 3D
40 41 0 0 0 0 0 0 0 0999 V2000
6.3962 -1.0738 -2.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6417 -0.6913 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1407 -0.7028 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3691 0.1786 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9440 0.5657 -0.6953 N 0 0 0 0 0 4 0 0 0 0 0 0
1.2452 -0.4887 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0033 -0.9685 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 0.1144 -0.2382 N 0 0 0 0 0 4 0 0 0 0 0 0
-1.9978 -0.4578 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2653 0.3040 0.9813 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.7330 0.3119 2.3102 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.8792 0.9732 2.5767 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.5685 1.4603 1.5419 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.2637 1.3503 0.2659 N 0 0 0 0 0 2 0 0 0 0 0 0
-4.0864 0.8606 -0.0504 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1014 1.2568 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3203 0.9627 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2208 -0.4982 -2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9989 0.2828 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7486 -1.3990 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8322 -1.7484 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1215 -0.3059 -2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8886 1.1105 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3573 -0.4472 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 1.3978 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9834 -0.1162 -2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8797 -1.3581 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4850 -1.7551 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2722 -1.5364 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3059 0.5652 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5343 -0.4952 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1682 -1.5025 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2496 -0.2441 3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3859 0.6451 3.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5688 1.8246 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8136 0.6671 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0772 1.9770 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 1.7001 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9157 1.8432 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6010 0.1983 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 18 1 0
2 3 1 0
2 19 1 0
2 20 1 0
3 4 1 0
3 21 1 0
3 22 1 0
4 5 1 0
4 23 1 0
4 24 1 0
5 6 1 0
5 17 1 0
5 25 1 0
6 7 1 0
6 26 1 0
6 27 1 0
7 8 1 0
7 28 1 0
7 29 1 0
8 9 1 0
8 16 1 0
8 30 1 0
9 10 1 0
9 31 1 0
9 32 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 33 1 0
12 13 1 0
12 34 1 0
13 14 1 0
13 35 1 0
14 15 1 0
15 36 1 0
16 17 1 0
16 37 1 0
16 38 1 0
17 39 1 0
17 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 41 0 0 0
M V30 BEGIN ATOM
M V30 1 O 6.396235 -1.073826 -2.024334 0
M V30 2 C 5.641675 -0.691283 -0.927489 0
M V30 3 C 4.140722 -0.702825 -1.332003 0
M V30 4 C 3.369092 0.178639 -0.365680 0
M V30 5 N 1.943970 0.565730 -0.695308 0 VAL=4
M V30 6 C 1.245226 -0.488686 -1.489984 0
M V30 7 C 0.003341 -0.968548 -0.664635 0
M V30 8 N -0.909729 0.114374 -0.238194 0 VAL=4
M V30 9 C -1.997756 -0.457806 0.795005 0
M V30 10 C -3.265280 0.304002 0.981317 0 VAL=3
M V30 11 C -3.733050 0.311914 2.310188 0 VAL=3
M V30 12 C -4.879241 0.973213 2.576707 0 VAL=3
M V30 13 C -5.568501 1.460314 1.541885 0 VAL=3
M V30 14 N -5.263706 1.350307 0.265926 0 VAL=2
M V30 15 C -4.086423 0.860602 -0.050439 0 VAL=3
M V30 16 C -0.101436 1.256786 0.337382 0
M V30 17 C 1.320302 0.962743 0.640713 0
M V30 18 H 6.220764 -0.498216 -2.779270 0
M V30 19 H 5.998921 0.282777 -0.548901 0
M V30 20 H 5.748567 -1.398980 -0.150887 0
M V30 21 H 3.832239 -1.748405 -1.373642 0
M V30 22 H 4.121454 -0.305928 -2.355010 0
M V30 23 H 3.888637 1.110511 -0.277471 0
M V30 24 H 3.357280 -0.447248 0.497648 0
M V30 25 H 2.045709 1.397809 -1.277401 0
M V30 26 H 0.983354 -0.116234 -2.455277 0
M V30 27 H 1.879729 -1.358092 -1.528650 0
M V30 28 H -0.484972 -1.755079 -1.209218 0
M V30 29 H 0.272238 -1.536417 0.266765 0
M V30 30 H -1.305915 0.565167 -1.119502 0
M V30 31 H -1.534317 -0.495245 1.741030 0
M V30 32 H -2.168166 -1.502516 0.430738 0
M V30 33 H -3.249650 -0.244115 3.122507 0
M V30 34 H -5.385852 0.645104 3.501171 0
M V30 35 H -6.568774 1.824586 1.793892 0
M V30 36 H -3.813558 0.667115 -1.074834 0
M V30 37 H -0.077213 1.976983 -0.523731 0
M V30 38 H -0.611874 1.700061 1.155980 0
M V30 39 H 1.915723 1.843210 0.951534 0
M V30 40 H 1.601035 0.198274 1.360667 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 18
M V30 3 1 2 3
M V30 4 1 2 19
M V30 5 1 2 20
M V30 6 1 3 4
M V30 7 1 3 21
M V30 8 1 3 22
M V30 9 1 4 5
M V30 10 1 4 23
M V30 11 1 4 24
M V30 12 1 5 6
M V30 13 1 5 17
M V30 14 1 5 25
M V30 15 1 6 7
M V30 16 1 6 26
M V30 17 1 6 27
M V30 18 1 7 8
M V30 19 1 7 28
M V30 20 1 7 29
M V30 21 1 8 9
M V30 22 1 8 16
M V30 23 1 8 30
M V30 24 1 9 10
M V30 25 1 9 31
M V30 26 1 9 32
M V30 27 1 10 11
M V30 28 1 10 15
M V30 29 1 11 12
M V30 30 1 11 33
M V30 31 1 12 13
M V30 32 1 12 34
M V30 33 1 13 14
M V30 34 1 13 35
M V30 35 1 14 15
M V30 36 1 15 36
M V30 37 1 16 17
M V30 38 1 16 37
M V30 39 1 16 38
M V30 40 1 17 39
M V30 41 1 17 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -748.090142 | -53.074681 |
4847f9eb963c00311e06b1320f63407962586050d7d5dc684f07ff87ffa3e83c | [H]OC([H])([H])C([H])([H])C([H])([H])N1([H])C([H])([H])C([H])([H])N([H])(C([H])([H])C2C([H])NC([H])C([H])C2[H])C([H])([H])C1([H])[H] | [XYZ]
40
H23 C13 N3 O1
O 6.281 -1.158 -1.579
C 5.025 -1.332 -1.069
C 4.433 0.118 -0.784
C 2.924 -0.334 -0.621
N 1.924 0.832 -0.814
C 0.709 0.386 -1.752
C -0.016 -0.788 -1.065
N -0.987 -0.013 -0.142
C -1.789 -0.799 0.977
C -3.079 -0.056 1.180
C -3.205 0.825 2.249
C -4.264 1.718 2.245
C -5.155 1.649 1.169
N -5.143 0.628 0.254
C -4.131 -0.293 0.329
C -0.317 1.180 0.502
C 1.218 1.251 0.468
H 6.681 -0.451 -1.147
H 5.100 -2.021 -0.221
H 4.344 -1.628 -1.817
H 4.505 0.724 -1.645
H 4.775 0.777 0.050
H 2.894 -0.798 0.374
H 2.834 -1.075 -1.380
H 2.351 1.588 -1.368
H 0.137 1.236 -1.684
H 1.074 0.242 -2.737
H -0.476 -1.513 -1.702
H 0.542 -1.354 -0.360
H -1.759 0.402 -0.686
H -1.205 -0.952 1.935
H -1.916 -1.765 0.539
H -2.283 0.630 2.896
H -4.324 2.580 2.940
H -5.904 2.333 0.847
H -4.149 -1.049 -0.428
H -0.806 2.081 -0.022
H -0.467 1.250 1.560
H 1.532 2.281 0.693
H 1.544 0.454 1.175[\XYZ] | [V2000]
ChemNLP 3D
40 41 0 0 0 0 0 0 0 0999 V2000
6.2809 -1.1577 -1.5791 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0254 -1.3322 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 0.1184 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 -0.3345 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9240 0.8320 -0.8136 N 0 0 0 0 0 4 0 0 0 0 0 0
0.7089 0.3858 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0156 -0.7876 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9870 -0.0133 -0.1418 N 0 0 0 0 0 4 0 0 0 0 0 0
-1.7891 -0.7986 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0793 -0.0558 1.1795 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.2046 0.8246 2.2488 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.2644 1.7181 2.2448 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.1548 1.6485 1.1686 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.1431 0.6284 0.2538 N 0 0 0 0 0 2 0 0 0 0 0 0
-4.1313 -0.2926 0.3286 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3168 1.1804 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2176 1.2507 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6806 -0.4514 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1002 -2.0211 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3440 -1.6277 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5048 0.7242 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7747 0.7766 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8936 -0.7980 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8336 -1.0749 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3508 1.5881 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1365 1.2364 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0744 0.2418 -2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4761 -1.5132 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5421 -1.3537 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7590 0.4024 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2046 -0.9516 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 -1.7649 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2828 0.6302 2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3239 2.5797 2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9037 2.3334 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1487 -1.0493 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8058 2.0809 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 1.2500 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5316 2.2814 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5441 0.4543 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 18 1 0
2 3 1 0
2 19 1 0
2 20 1 0
3 4 1 0
3 21 1 0
3 22 1 0
4 5 1 0
4 23 1 0
4 24 1 0
5 6 1 0
5 17 1 0
5 25 1 0
6 7 1 0
6 26 1 0
6 27 1 0
7 8 1 0
7 28 1 0
7 29 1 0
8 9 1 0
8 16 1 0
8 30 1 0
9 10 1 0
9 31 1 0
9 32 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 33 1 0
12 13 1 0
12 34 1 0
13 14 1 0
13 35 1 0
14 15 1 0
15 36 1 0
16 17 1 0
16 37 1 0
16 38 1 0
17 39 1 0
17 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 41 0 0 0
M V30 BEGIN ATOM
M V30 1 O 6.280870 -1.157670 -1.579110 0
M V30 2 C 5.025403 -1.332248 -1.068534 0
M V30 3 C 4.432651 0.118441 -0.783700 0
M V30 4 C 2.924379 -0.334475 -0.621432 0
M V30 5 N 1.923989 0.832005 -0.813608 0 VAL=4
M V30 6 C 0.708889 0.385754 -1.751544 0
M V30 7 C -0.015615 -0.787579 -1.064784 0
M V30 8 N -0.987037 -0.013296 -0.141802 0 VAL=4
M V30 9 C -1.789143 -0.798627 0.976664 0
M V30 10 C -3.079311 -0.055778 1.179526 0 VAL=3
M V30 11 C -3.204581 0.824554 2.248821 0 VAL=3
M V30 12 C -4.264419 1.718059 2.244820 0 VAL=3
M V30 13 C -5.154795 1.648501 1.168607 0 VAL=3
M V30 14 N -5.143063 0.628439 0.253794 0 VAL=2
M V30 15 C -4.131273 -0.292632 0.328631 0 VAL=3
M V30 16 C -0.316844 1.180386 0.502390 0
M V30 17 C 1.217582 1.250715 0.468439 0
M V30 18 H 6.680588 -0.451357 -1.146885 0
M V30 19 H 5.100233 -2.021077 -0.221007 0
M V30 20 H 4.343966 -1.627691 -1.816602 0
M V30 21 H 4.504842 0.724202 -1.645403 0
M V30 22 H 4.774724 0.776600 0.050281 0
M V30 23 H 2.893627 -0.798014 0.373961 0
M V30 24 H 2.833577 -1.074853 -1.379857 0
M V30 25 H 2.350794 1.588082 -1.368472 0
M V30 26 H 0.136538 1.236354 -1.683871 0
M V30 27 H 1.074405 0.241763 -2.737192 0
M V30 28 H -0.476069 -1.513225 -1.702411 0
M V30 29 H 0.542093 -1.353733 -0.360011 0
M V30 30 H -1.758991 0.402359 -0.685729 0
M V30 31 H -1.204642 -0.951624 1.934903 0
M V30 32 H -1.916392 -1.764935 0.539176 0
M V30 33 H -2.282799 0.630230 2.895746 0
M V30 34 H -4.323883 2.579731 2.939834 0
M V30 35 H -5.903666 2.333394 0.846792 0
M V30 36 H -4.148679 -1.049317 -0.428308 0
M V30 37 H -0.805751 2.080897 -0.022186 0
M V30 38 H -0.467172 1.250006 1.559625 0
M V30 39 H 1.531647 2.281384 0.692953 0
M V30 40 H 1.544118 0.454271 1.175323 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 18
M V30 3 1 2 3
M V30 4 1 2 19
M V30 5 1 2 20
M V30 6 1 3 4
M V30 7 1 3 21
M V30 8 1 3 22
M V30 9 1 4 5
M V30 10 1 4 23
M V30 11 1 4 24
M V30 12 1 5 6
M V30 13 1 5 17
M V30 14 1 5 25
M V30 15 1 6 7
M V30 16 1 6 26
M V30 17 1 6 27
M V30 18 1 7 8
M V30 19 1 7 28
M V30 20 1 7 29
M V30 21 1 8 9
M V30 22 1 8 16
M V30 23 1 8 30
M V30 24 1 9 10
M V30 25 1 9 31
M V30 26 1 9 32
M V30 27 1 10 11
M V30 28 1 10 15
M V30 29 1 11 12
M V30 30 1 11 33
M V30 31 1 12 13
M V30 32 1 12 34
M V30 33 1 13 14
M V30 34 1 13 35
M V30 35 1 14 15
M V30 36 1 15 36
M V30 37 1 16 17
M V30 38 1 16 37
M V30 39 1 16 38
M V30 40 1 17 39
M V30 41 1 17 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -748.04112 | -53.030441 |
fef61d0320138aedd95674525f7d007dc12ccb379d0a55cab0d37e63929cae93 | [H].[H].[H]C1NC([H])C(C([H])([H])N2([H])C([H])([H])C([H])([H])N([H])(C([H])([H])C([H])([H])C([H])O)C([H])([H])C2([H])[H])C([H])C1[H] | [XYZ]
40
H23 C13 N3 O1
O 6.769 -1.017 -1.382
C 5.507 -0.653 -0.435
C 4.195 -0.080 -1.186
C 2.960 -0.087 -0.240
N 1.733 0.616 -0.916
C 0.938 -0.329 -1.821
C -0.137 -1.170 -1.056
N -1.177 -0.256 -0.574
C -1.952 -0.847 0.543
C -3.040 0.064 1.119
C -3.129 0.474 2.433
C -4.220 1.312 2.823
C -5.084 1.766 1.762
N -5.018 1.327 0.494
C -4.052 0.509 0.230
C -0.657 1.196 -0.286
C 0.864 1.182 0.128
H 6.292 -2.030 -2.058
H 5.744 0.245 0.257
H 5.122 -1.680 0.301
H 4.029 -0.704 -2.113
H 4.411 0.985 -1.452
H 3.261 0.430 0.643
H 2.647 -1.071 0.068
H 2.016 1.374 -1.601
H 0.466 0.225 -2.595
H 1.666 -0.953 -2.285
H -0.561 -1.871 -1.729
H 0.350 -1.650 -0.147
H -1.968 -0.175 -1.236
H -1.325 -1.249 1.348
H -2.420 -1.757 0.112
H -2.460 0.173 3.187
H -4.447 1.562 3.848
H -5.939 2.392 1.909
H -3.924 0.245 -0.847
H -0.986 1.830 -1.123
H -1.295 1.519 0.547
H 1.160 2.200 0.439
H 0.899 0.600 1.080[\XYZ] | [V2000]
ChemNLP 3D
40 39 0 0 0 0 0 0 0 0999 V2000
6.7685 -1.0167 -1.3821 O 0 0 0 0 0 1 0 0 0 0 0 0
5.5073 -0.6532 -0.4352 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1951 -0.0795 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9602 -0.0867 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7325 0.6156 -0.9157 N 0 0 0 0 0 4 0 0 0 0 0 0
0.9382 -0.3291 -1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1366 -1.1705 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1770 -0.2556 -0.5743 N 0 0 0 0 0 4 0 0 0 0 0 0
-1.9521 -0.8471 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0398 0.0642 1.1187 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.1287 0.4737 2.4332 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.2198 1.3122 2.8228 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.0840 1.7660 1.7624 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.0181 1.3268 0.4939 N 0 0 0 0 0 2 0 0 0 0 0 0
-4.0524 0.5093 0.2304 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.6574 1.1961 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8640 1.1823 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2919 -2.0298 -2.0581 H 0 0 0 0 0 15 0 0 0 0 0 0
5.7442 0.2445 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1221 -1.6801 0.3006 H 0 0 0 0 0 15 0 0 0 0 0 0
4.0292 -0.7042 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4106 0.9853 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2610 0.4296 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6467 -1.0714 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0160 1.3738 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4660 0.2250 -2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6661 -0.9526 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5613 -1.8708 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3496 -1.6502 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9683 -0.1752 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3252 -1.2486 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4200 -1.7573 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4597 0.1730 3.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4470 1.5619 3.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9390 2.3923 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9236 0.2455 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9856 1.8305 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 1.5186 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1603 2.2003 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8987 0.5996 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 19 1 0
3 4 1 0
3 21 1 0
3 22 1 0
4 5 1 0
4 23 1 0
4 24 1 0
5 6 1 0
5 17 1 0
5 25 1 0
6 7 1 0
6 26 1 0
6 27 1 0
7 8 1 0
7 28 1 0
7 29 1 0
8 9 1 0
8 16 1 0
8 30 1 0
9 10 1 0
9 31 1 0
9 32 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 33 1 0
12 13 1 0
12 34 1 0
13 14 1 0
13 35 1 0
14 15 1 0
15 36 1 0
16 17 1 0
16 37 1 0
16 38 1 0
17 39 1 0
17 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 39 0 0 0
M V30 BEGIN ATOM
M V30 1 O 6.768509 -1.016655 -1.382051 0 VAL=1
M V30 2 C 5.507335 -0.653224 -0.435171 0 VAL=3
M V30 3 C 4.195117 -0.079542 -1.185830 0
M V30 4 C 2.960234 -0.086749 -0.239686 0
M V30 5 N 1.732531 0.615641 -0.915735 0 VAL=4
M V30 6 C 0.938212 -0.329117 -1.821413 0
M V30 7 C -0.136574 -1.170452 -1.056054 0
M V30 8 N -1.177029 -0.255632 -0.574276 0 VAL=4
M V30 9 C -1.952056 -0.847147 0.542588 0
M V30 10 C -3.039762 0.064155 1.118750 0 VAL=3
M V30 11 C -3.128735 0.473736 2.433240 0 VAL=3
M V30 12 C -4.219753 1.312151 2.822778 0 VAL=3
M V30 13 C -5.084047 1.766017 1.762449 0 VAL=3
M V30 14 N -5.018057 1.326789 0.493945 0 VAL=2
M V30 15 C -4.052419 0.509318 0.230358 0 VAL=3
M V30 16 C -0.657352 1.196072 -0.285632 0
M V30 17 C 0.864043 1.182285 0.127828 0
M V30 18 H 6.291934 -2.029780 -2.058143 0 VAL=-1
M V30 19 H 5.744188 0.244510 0.256562 0
M V30 20 H 5.122126 -1.680067 0.300610 0 VAL=-1
M V30 21 H 4.029197 -0.704197 -2.112777 0
M V30 22 H 4.410559 0.985300 -1.452052 0
M V30 23 H 3.260971 0.429637 0.643090 0
M V30 24 H 2.646665 -1.071361 0.068287 0
M V30 25 H 2.015982 1.373846 -1.601300 0
M V30 26 H 0.465953 0.225027 -2.595056 0
M V30 27 H 1.666125 -0.952580 -2.284823 0
M V30 28 H -0.561306 -1.870795 -1.728594 0
M V30 29 H 0.349558 -1.650236 -0.146593 0
M V30 30 H -1.968322 -0.175242 -1.235637 0
M V30 31 H -1.325196 -1.248638 1.348295 0
M V30 32 H -2.419985 -1.757312 0.111998 0
M V30 33 H -2.459732 0.172973 3.187339 0
M V30 34 H -4.447025 1.561908 3.848404 0
M V30 35 H -5.939001 2.392258 1.909484 0
M V30 36 H -3.923563 0.245489 -0.847376 0
M V30 37 H -0.985602 1.830456 -1.123031 0
M V30 38 H -1.295454 1.518640 0.546518 0
M V30 39 H 1.160313 2.200284 0.439050 0
M V30 40 H 0.898674 0.599625 1.080198 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 19
M V30 4 1 3 4
M V30 5 1 3 21
M V30 6 1 3 22
M V30 7 1 4 5
M V30 8 1 4 23
M V30 9 1 4 24
M V30 10 1 5 6
M V30 11 1 5 17
M V30 12 1 5 25
M V30 13 1 6 7
M V30 14 1 6 26
M V30 15 1 6 27
M V30 16 1 7 8
M V30 17 1 7 28
M V30 18 1 7 29
M V30 19 1 8 9
M V30 20 1 8 16
M V30 21 1 8 30
M V30 22 1 9 10
M V30 23 1 9 31
M V30 24 1 9 32
M V30 25 1 10 11
M V30 26 1 10 15
M V30 27 1 11 12
M V30 28 1 11 33
M V30 29 1 12 13
M V30 30 1 12 34
M V30 31 1 13 14
M V30 32 1 13 35
M V30 33 1 14 15
M V30 34 1 15 36
M V30 35 1 16 17
M V30 36 1 16 37
M V30 37 1 16 38
M V30 38 1 17 39
M V30 39 1 17 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -748.007601 | -52.989242 |
c5a11dbcf569bbe9f6f2609a0fdb2e443eb2932d7d7d55efc36c0e8df7a5336b | [H].[H].[H].[H]C1NC([H])C(C([H])([H])N2([H])C([H])([H])C([H])([H])N([H])(C([H])([H])C([H])([H])CO)C([H])([H])C2([H])[H])C([H])C1[H] | [XYZ]
40
H23 C13 N3 O1
O 6.663 -1.119 -1.602
C 5.512 -0.767 -0.595
C 4.216 0.075 -1.200
C 3.127 0.089 -0.109
N 1.744 0.521 -0.737
C 1.025 -0.411 -1.741
C -0.113 -1.123 -1.090
N -1.115 -0.151 -0.529
C -1.815 -0.695 0.753
C -3.075 0.089 1.054
C -3.304 0.473 2.359
C -4.467 1.211 2.757
C -5.297 1.688 1.750
N -5.024 1.340 0.448
C -3.994 0.549 0.152
C -0.516 1.170 -0.300
C 0.874 1.019 0.301
H 5.780 -2.024 -2.775
H 6.051 0.095 0.113
H 4.940 -1.823 -0.059
H 3.765 -0.450 -2.102
H 4.566 1.078 -1.466
H 3.334 0.722 0.756
H 2.903 -0.945 0.253
H 2.076 1.325 -1.254
H 0.840 0.264 -2.564
H 1.718 -1.148 -2.150
H -0.710 -1.697 -1.747
H 0.223 -1.743 -0.228
H -1.789 -0.020 -1.280
H -1.141 -0.561 1.702
H -2.004 -1.785 0.528
H -2.572 0.394 3.161
H -4.644 1.448 3.838
H -6.164 2.371 1.903
H -3.895 0.250 -0.934
H -0.505 1.661 -1.322
H -1.260 1.824 0.347
H 1.355 1.920 0.709
H 0.846 0.391 1.207[\XYZ] | [V2000]
ChemNLP 3D
40 38 0 0 0 0 0 0 0 0999 V2000
6.6633 -1.1188 -1.6016 O 0 0 0 0 0 1 0 0 0 0 0 0
5.5120 -0.7666 -0.5947 C 0 0 0 0 0 2 0 0 0 0 0 0
4.2163 0.0752 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1266 0.0891 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7439 0.5213 -0.7371 N 0 0 0 0 0 4 0 0 0 0 0 0
1.0249 -0.4109 -1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1125 -1.1233 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1148 -0.1512 -0.5288 N 0 0 0 0 0 4 0 0 0 0 0 0
-1.8154 -0.6949 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0748 0.0894 1.0539 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.3038 0.4733 2.3595 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.4671 1.2115 2.7568 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.2967 1.6883 1.7501 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.0236 1.3405 0.4482 N 0 0 0 0 0 2 0 0 0 0 0 0
-3.9938 0.5494 0.1521 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.5160 1.1702 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8736 1.0194 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7796 -2.0239 -2.7746 H 0 0 0 0 0 15 0 0 0 0 0 0
6.0507 0.0946 0.1126 H 0 0 0 0 0 15 0 0 0 0 0 0
4.9402 -1.8231 -0.0593 H 0 0 0 0 0 15 0 0 0 0 0 0
3.7652 -0.4502 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5665 1.0776 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3338 0.7216 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9025 -0.9446 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0760 1.3249 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8398 0.2640 -2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7182 -1.1478 -2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7101 -1.6973 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2226 -1.7433 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7885 -0.0201 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1412 -0.5612 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0043 -1.7845 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5716 0.3944 3.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6443 1.4475 3.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1643 2.3708 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8950 0.2497 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5055 1.6606 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2598 1.8237 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3551 1.9203 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8465 0.3914 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 21 1 0
3 22 1 0
4 5 1 0
4 23 1 0
4 24 1 0
5 6 1 0
5 17 1 0
5 25 1 0
6 7 1 0
6 26 1 0
6 27 1 0
7 8 1 0
7 28 1 0
7 29 1 0
8 9 1 0
8 16 1 0
8 30 1 0
9 10 1 0
9 31 1 0
9 32 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 33 1 0
12 13 1 0
12 34 1 0
13 14 1 0
13 35 1 0
14 15 1 0
15 36 1 0
16 17 1 0
16 37 1 0
16 38 1 0
17 39 1 0
17 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 38 0 0 0
M V30 BEGIN ATOM
M V30 1 O 6.663257 -1.118846 -1.601645 0 VAL=1
M V30 2 C 5.511971 -0.766607 -0.594714 0 VAL=2
M V30 3 C 4.216277 0.075216 -1.199984 0
M V30 4 C 3.126618 0.089104 -0.108705 0
M V30 5 N 1.743860 0.521259 -0.737114 0 VAL=4
M V30 6 C 1.024906 -0.410928 -1.741186 0
M V30 7 C -0.112514 -1.123344 -1.089745 0
M V30 8 N -1.114801 -0.151222 -0.528849 0 VAL=4
M V30 9 C -1.815431 -0.694923 0.753235 0
M V30 10 C -3.074784 0.089437 1.053884 0 VAL=3
M V30 11 C -3.303776 0.473313 2.359485 0 VAL=3
M V30 12 C -4.467064 1.211485 2.756811 0 VAL=3
M V30 13 C -5.296689 1.688326 1.750071 0 VAL=3
M V30 14 N -5.023553 1.340456 0.448171 0 VAL=2
M V30 15 C -3.993825 0.549380 0.152120 0 VAL=3
M V30 16 C -0.516012 1.170192 -0.299952 0
M V30 17 C 0.873580 1.019374 0.300807 0
M V30 18 H 5.779576 -2.023880 -2.774595 0 VAL=-1
M V30 19 H 6.050721 0.094588 0.112628 0 VAL=-1
M V30 20 H 4.940164 -1.823055 -0.059265 0 VAL=-1
M V30 21 H 3.765185 -0.450164 -2.102282 0
M V30 22 H 4.566472 1.077552 -1.465934 0
M V30 23 H 3.333802 0.721596 0.755777 0
M V30 24 H 2.902537 -0.944592 0.252982 0
M V30 25 H 2.076005 1.324940 -1.254127 0
M V30 26 H 0.839760 0.263954 -2.564281 0
M V30 27 H 1.718248 -1.147842 -2.150463 0
M V30 28 H -0.710130 -1.697340 -1.746949 0
M V30 29 H 0.222555 -1.743283 -0.228451 0
M V30 30 H -1.788529 -0.020080 -1.279517 0
M V30 31 H -1.141228 -0.561209 1.701714 0
M V30 32 H -2.004295 -1.784516 0.528000 0
M V30 33 H -2.571558 0.394442 3.161223 0
M V30 34 H -4.644308 1.447510 3.837509 0
M V30 35 H -6.164255 2.370834 1.902732 0
M V30 36 H -3.895003 0.249659 -0.933556 0
M V30 37 H -0.505475 1.660642 -1.321843 0
M V30 38 H -1.259753 1.823654 0.347041 0
M V30 39 H 1.355124 1.920308 0.709356 0
M V30 40 H 0.846471 0.391367 1.206504 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 3 4
M V30 4 1 3 21
M V30 5 1 3 22
M V30 6 1 4 5
M V30 7 1 4 23
M V30 8 1 4 24
M V30 9 1 5 6
M V30 10 1 5 17
M V30 11 1 5 25
M V30 12 1 6 7
M V30 13 1 6 26
M V30 14 1 6 27
M V30 15 1 7 8
M V30 16 1 7 28
M V30 17 1 7 29
M V30 18 1 8 9
M V30 19 1 8 16
M V30 20 1 8 30
M V30 21 1 9 10
M V30 22 1 9 31
M V30 23 1 9 32
M V30 24 1 10 11
M V30 25 1 10 15
M V30 26 1 11 12
M V30 27 1 11 33
M V30 28 1 12 13
M V30 29 1 12 34
M V30 30 1 13 14
M V30 31 1 13 35
M V30 32 1 14 15
M V30 33 1 15 36
M V30 34 1 16 17
M V30 35 1 16 37
M V30 36 1 16 38
M V30 37 1 17 39
M V30 38 1 17 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -747.904546 | -52.892431 |
4db05557dd236ce88602fd77f66bfc701dbac5a81f75851908f396cc1963ab9c | [H].[H]C1NC([H])C(C([H])([H])N2([H])C([H])([H])C([H])([H])N([H])(C([H])([H])C([H])([H])C([H])([H])O)C([H])([H])C2([H])[H])C([H])C1[H] | [XYZ]
40
H23 C13 N3 O1
O 6.622 -0.871 -1.514
C 5.367 -1.053 -0.739
C 4.103 -0.296 -1.409
C 3.020 -0.127 -0.357
N 1.765 0.673 -0.819
C 0.953 -0.008 -1.785
C -0.074 -0.908 -1.093
N -1.055 -0.071 -0.215
C -1.730 -0.772 0.970
C -3.026 0.083 1.173
C -3.293 0.689 2.405
C -4.476 1.434 2.535
C -5.312 1.588 1.408
N -5.078 1.021 0.256
C -3.944 0.340 0.101
C -0.466 1.247 0.220
C 1.029 0.983 0.446
H 6.263 -1.668 -2.433
H 5.586 -0.647 0.228
H 5.257 -2.143 -0.531
H 3.767 -0.811 -2.290
H 4.507 0.730 -1.707
H 3.410 0.492 0.466
H 2.728 -1.108 -0.055
H 2.159 1.542 -1.188
H 0.468 0.786 -2.331
H 1.587 -0.664 -2.458
H -0.641 -1.415 -1.891
H 0.425 -1.678 -0.450
H -1.855 0.164 -0.815
H -1.039 -0.736 1.870
H -1.910 -1.818 0.635
H -2.808 0.424 3.359
H -4.673 1.901 3.495
H -6.208 2.152 1.476
H -3.664 -0.077 -0.904
H -0.757 2.048 -0.511
H -0.889 1.365 1.251
H 1.447 1.862 0.936
H 1.133 0.133 1.116[\XYZ] | [V2000]
ChemNLP 3D
40 40 0 0 0 0 0 0 0 0999 V2000
6.6223 -0.8706 -1.5138 O 0 0 0 0 0 1 0 0 0 0 0 0
5.3669 -1.0527 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1025 -0.2962 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0204 -0.1267 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7647 0.6727 -0.8188 N 0 0 0 0 0 4 0 0 0 0 0 0
0.9526 -0.0081 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0744 -0.9084 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0554 -0.0707 -0.2155 N 0 0 0 0 0 4 0 0 0 0 0 0
-1.7304 -0.7717 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0262 0.0829 1.1728 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.2926 0.6890 2.4055 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.4760 1.4344 2.5351 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.3116 1.5883 1.4078 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.0785 1.0212 0.2561 N 0 0 0 0 0 2 0 0 0 0 0 0
-3.9444 0.3403 0.1014 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4661 1.2470 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0288 0.9826 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2629 -1.6682 -2.4334 H 0 0 0 0 0 15 0 0 0 0 0 0
5.5860 -0.6470 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2567 -2.1431 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7672 -0.8111 -2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5068 0.7297 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4100 0.4921 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7283 -1.1082 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1588 1.5416 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4677 0.7863 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5868 -0.6635 -2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6414 -1.4145 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4253 -1.6775 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8549 0.1641 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 -0.7356 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9096 -1.8182 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8075 0.4244 3.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6729 1.9013 3.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2080 2.1518 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6643 -0.0766 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7572 2.0485 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8891 1.3646 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4471 1.8622 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1326 0.1327 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 19 1 0
2 20 1 0
3 4 1 0
3 21 1 0
3 22 1 0
4 5 1 0
4 23 1 0
4 24 1 0
5 6 1 0
5 17 1 0
5 25 1 0
6 7 1 0
6 26 1 0
6 27 1 0
7 8 1 0
7 28 1 0
7 29 1 0
8 9 1 0
8 16 1 0
8 30 1 0
9 10 1 0
9 31 1 0
9 32 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 33 1 0
12 13 1 0
12 34 1 0
13 14 1 0
13 35 1 0
14 15 1 0
15 36 1 0
16 17 1 0
16 37 1 0
16 38 1 0
17 39 1 0
17 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 40 0 0 0
M V30 BEGIN ATOM
M V30 1 O 6.622294 -0.870586 -1.513831 0 VAL=1
M V30 2 C 5.366920 -1.052711 -0.738661 0
M V30 3 C 4.102503 -0.296246 -1.409429 0
M V30 4 C 3.020368 -0.126716 -0.356589 0
M V30 5 N 1.764728 0.672715 -0.818786 0 VAL=4
M V30 6 C 0.952617 -0.008137 -1.784561 0
M V30 7 C -0.074381 -0.908424 -1.093447 0
M V30 8 N -1.055399 -0.070659 -0.215468 0 VAL=4
M V30 9 C -1.730432 -0.771651 0.970125 0
M V30 10 C -3.026187 0.082936 1.172807 0 VAL=3
M V30 11 C -3.292630 0.688992 2.405451 0 VAL=3
M V30 12 C -4.476031 1.434395 2.535091 0 VAL=3
M V30 13 C -5.311613 1.588283 1.407809 0 VAL=3
M V30 14 N -5.078470 1.021151 0.256100 0 VAL=2
M V30 15 C -3.944371 0.340348 0.101435 0 VAL=3
M V30 16 C -0.466055 1.246951 0.220122 0
M V30 17 C 1.028834 0.982600 0.445640 0
M V30 18 H 6.262942 -1.668191 -2.433387 0 VAL=-1
M V30 19 H 5.586010 -0.646962 0.227783 0
M V30 20 H 5.256669 -2.143123 -0.531316 0
M V30 21 H 3.767180 -0.811103 -2.289675 0
M V30 22 H 4.506794 0.729718 -1.707232 0
M V30 23 H 3.409975 0.492060 0.465984 0
M V30 24 H 2.728317 -1.108155 -0.055098 0
M V30 25 H 2.158822 1.541635 -1.188057 0
M V30 26 H 0.467747 0.786309 -2.330580 0
M V30 27 H 1.586766 -0.663521 -2.457516 0
M V30 28 H -0.641421 -1.414541 -1.890699 0
M V30 29 H 0.425276 -1.677507 -0.450464 0
M V30 30 H -1.854927 0.164143 -0.815210 0
M V30 31 H -1.038759 -0.735558 1.869843 0
M V30 32 H -1.909579 -1.818248 0.634855 0
M V30 33 H -2.807515 0.424433 3.358954 0
M V30 34 H -4.672882 1.901316 3.494850 0
M V30 35 H -6.208022 2.151849 1.475964 0
M V30 36 H -3.664277 -0.076581 -0.904456 0
M V30 37 H -0.757213 2.048493 -0.510721 0
M V30 38 H -0.889075 1.364587 1.250977 0
M V30 39 H 1.447116 1.862162 0.936341 0
M V30 40 H 1.132633 0.132724 1.116256 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 19
M V30 4 1 2 20
M V30 5 1 3 4
M V30 6 1 3 21
M V30 7 1 3 22
M V30 8 1 4 5
M V30 9 1 4 23
M V30 10 1 4 24
M V30 11 1 5 6
M V30 12 1 5 17
M V30 13 1 5 25
M V30 14 1 6 7
M V30 15 1 6 26
M V30 16 1 6 27
M V30 17 1 7 8
M V30 18 1 7 28
M V30 19 1 7 29
M V30 20 1 8 9
M V30 21 1 8 16
M V30 22 1 8 30
M V30 23 1 9 10
M V30 24 1 9 31
M V30 25 1 9 32
M V30 26 1 10 11
M V30 27 1 10 15
M V30 28 1 11 12
M V30 29 1 11 33
M V30 30 1 12 13
M V30 31 1 12 34
M V30 32 1 13 14
M V30 33 1 13 35
M V30 34 1 14 15
M V30 35 1 15 36
M V30 36 1 16 17
M V30 37 1 16 37
M V30 38 1 16 38
M V30 39 1 17 39
M V30 40 1 17 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -748.062957 | -53.046918 |
8560022c90ab46e3e40a3bf8644ec744b4f964f0b895e13a950536c071ef2bda | [H]C1C([H])C([H])C2C(C1[H])C([H])C([H])C([H])C2C([H])([H])C1NC(SC([H])([H])C(O)C([H])([H])[H])NC(O)C1C([H])([H])[H] | [XYZ]
41
H17 C19 S1 N2 O2
C 1.394 1.871 -1.204
C 2.501 1.078 -1.851
O 2.812 1.226 -3.010
C 3.195 0.077 -0.965
S 3.684 0.786 0.633
C 2.312 0.305 1.657
N 2.420 0.710 2.890
C 1.411 0.404 3.782
O 1.454 0.760 4.963
C 0.295 -0.364 3.236
C -0.822 -0.711 4.190
C 0.319 -0.732 1.924
C -0.788 -1.558 1.272
C -1.550 -0.718 0.283
C -2.633 0.012 0.721
C -3.356 0.847 -0.145
C -2.994 0.958 -1.462
C -1.887 0.231 -1.959
C -1.492 0.340 -3.314
C -0.416 -0.360 -3.792
C 0.310 -1.204 -2.933
C -0.048 -1.327 -1.616
C -1.150 -0.617 -1.082
N 1.331 -0.395 1.092
H 1.848 2.645 -0.584
H 0.801 1.227 -0.554
H 0.769 2.335 -1.963
H 2.492 -0.737 -0.762
H 4.076 -0.319 -1.468
H -1.779 -0.294 3.862
H -0.941 -1.793 4.298
H -0.587 -0.294 5.172
H -1.476 -1.927 2.037
H -0.336 -2.425 0.785
H -2.943 -0.055 1.759
H -4.205 1.404 0.239
H -3.548 1.602 -2.138
H -2.057 0.995 -3.970
H -0.116 -0.266 -4.830
H 1.163 -1.750 -3.319
H 0.535 -1.967 -0.965[\XYZ] | [V2000]
ChemNLP 3D
41 43 0 0 0 0 0 0 0 0999 V2000
1.3944 1.8707 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5013 1.0778 -1.8513 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8120 1.2262 -3.0104 O 0 0 0 0 0 1 0 0 0 0 0 0
3.1946 0.0771 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6844 0.7863 0.6335 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3118 0.3054 1.6570 C 0 0 0 0 0 3 0 0 0 0 0 0
2.4204 0.7096 2.8901 N 0 0 0 0 0 2 0 0 0 0 0 0
1.4110 0.4045 3.7825 C 0 0 0 0 0 3 0 0 0 0 0 0
1.4541 0.7601 4.9627 O 0 0 0 0 0 1 0 0 0 0 0 0
0.2948 -0.3637 3.2358 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.8224 -0.7110 4.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3188 -0.7323 1.9239 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7885 -1.5577 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 -0.7175 0.2828 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6334 0.0125 0.7209 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.3565 0.8469 -0.1454 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9942 0.9575 -1.4624 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.8872 0.2313 -1.9588 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.4917 0.3398 -3.3140 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4162 -0.3603 -3.7923 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3097 -1.2037 -2.9330 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.0482 -1.3273 -1.6157 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.1505 -0.6168 -1.0818 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3313 -0.3954 1.0919 N 0 0 0 0 0 2 0 0 0 0 0 0
1.8479 2.6446 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 1.2273 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7688 2.3348 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4923 -0.7372 -0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0763 -0.3192 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 -0.2943 3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9408 -1.7934 4.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5871 -0.2935 5.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4757 -1.9266 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 -2.4251 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9425 -0.0551 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2050 1.4040 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5475 1.6023 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0572 0.9950 -3.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1157 -0.2665 -4.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1634 -1.7498 -3.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5355 -1.9669 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 28 1 0
4 29 1 0
5 6 1 0
6 7 1 0
6 24 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
11 30 1 0
11 31 1 0
11 32 1 0
12 13 1 0
12 24 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 43 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.394430 1.870655 -1.203594 0
M V30 2 C 2.501335 1.077750 -1.851330 0 VAL=3
M V30 3 O 2.812006 1.226209 -3.010403 0 VAL=1
M V30 4 C 3.194570 0.077092 -0.964501 0
M V30 5 S 3.684395 0.786263 0.633494 0
M V30 6 C 2.311787 0.305391 1.656987 0 VAL=3
M V30 7 N 2.420430 0.709632 2.890080 0 VAL=2
M V30 8 C 1.411021 0.404464 3.782472 0 VAL=3
M V30 9 O 1.454105 0.760067 4.962677 0 VAL=1
M V30 10 C 0.294758 -0.363748 3.235759 0 VAL=3
M V30 11 C -0.822365 -0.711039 4.190393 0
M V30 12 C 0.318767 -0.732348 1.923883 0 VAL=3
M V30 13 C -0.788460 -1.557722 1.272182 0
M V30 14 C -1.549604 -0.717541 0.282803 0 VAL=3
M V30 15 C -2.633440 0.012451 0.720901 0 VAL=3
M V30 16 C -3.356480 0.846909 -0.145354 0 VAL=3
M V30 17 C -2.994242 0.957533 -1.462408 0 VAL=3
M V30 18 C -1.887169 0.231286 -1.958758 0 VAL=3
M V30 19 C -1.491679 0.339850 -3.314035 0 VAL=3
M V30 20 C -0.416225 -0.360331 -3.792262 0 VAL=3
M V30 21 C 0.309722 -1.203726 -2.933009 0 VAL=3
M V30 22 C -0.048163 -1.327273 -1.615720 0 VAL=3
M V30 23 C -1.150487 -0.616808 -1.081766 0 VAL=3
M V30 24 N 1.331349 -0.395354 1.091919 0 VAL=2
M V30 25 H 1.847858 2.644557 -0.584328 0
M V30 26 H 0.801088 1.227262 -0.554394 0
M V30 27 H 0.768842 2.334754 -1.963306 0
M V30 28 H 2.492289 -0.737229 -0.762373 0
M V30 29 H 4.076350 -0.319215 -1.468135 0
M V30 30 H -1.778625 -0.294276 3.861503 0
M V30 31 H -0.940829 -1.793382 4.298167 0
M V30 32 H -0.587080 -0.293543 5.171694 0
M V30 33 H -1.475656 -1.926638 2.037080 0
M V30 34 H -0.335523 -2.425065 0.785465 0
M V30 35 H -2.942517 -0.055051 1.758821 0
M V30 36 H -4.204986 1.403997 0.239093 0
M V30 37 H -3.547520 1.602279 -2.138124 0
M V30 38 H -2.057232 0.995001 -3.969892 0
M V30 39 H -0.115695 -0.266454 -4.830290 0
M V30 40 H 1.163411 -1.749770 -3.319316 0
M V30 41 H 0.535468 -1.966886 -0.965161 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 26
M V30 4 1 1 27
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 28
M V30 9 1 4 29
M V30 10 1 5 6
M V30 11 1 6 7
M V30 12 1 6 24
M V30 13 1 7 8
M V30 14 1 8 9
M V30 15 1 8 10
M V30 16 1 10 11
M V30 17 1 10 12
M V30 18 1 11 30
M V30 19 1 11 31
M V30 20 1 11 32
M V30 21 1 12 13
M V30 22 1 12 24
M V30 23 1 13 14
M V30 24 1 13 33
M V30 25 1 13 34
M V30 26 1 14 15
M V30 27 1 14 23
M V30 28 1 15 16
M V30 29 1 15 35
M V30 30 1 16 17
M V30 31 1 16 36
M V30 32 1 17 18
M V30 33 1 17 37
M V30 34 1 18 19
M V30 35 1 18 23
M V30 36 1 19 20
M V30 37 1 19 38
M V30 38 1 20 21
M V30 39 1 20 39
M V30 40 1 21 22
M V30 41 1 21 40
M V30 42 1 22 23
M V30 43 1 22 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -1,392.603626 | -69.092562 |
8bf957ca75c9fbfde61121c742da66edc34ed55f741ae3695f9d255bcd0e9628 | [H]C1C([H])C([H])C2C(C1[H])C([H])C([H])C([H])C2C([H])([H])C1NC(SC([H])([H])C(O)C([H])([H])[H])NC(O)C1C([H])([H])[H] | [XYZ]
41
H17 C19 S1 N2 O2
C 1.264 2.003 -1.098
C 2.100 1.046 -1.912
O 2.055 0.959 -3.082
C 2.932 0.168 -0.982
S 3.551 0.803 0.519
C 2.196 0.343 1.621
N 2.225 0.967 2.813
C 1.244 0.573 3.738
O 1.120 0.993 4.896
C 0.249 -0.474 3.262
C -0.792 -0.974 4.235
C 0.345 -0.879 1.966
C -0.689 -1.770 1.243
C -1.396 -0.887 0.216
C -2.214 0.121 0.858
C -2.755 1.133 0.042
C -2.458 1.190 -1.306
C -1.625 0.284 -1.912
C -0.991 0.624 -3.207
C -0.146 -0.258 -3.749
C 0.385 -1.364 -2.988
C -0.136 -1.635 -1.768
C -1.153 -0.849 -1.155
N 1.391 -0.539 1.195
H 1.958 2.416 -0.374
H 0.461 1.346 -0.732
H 0.796 2.816 -1.674
H 2.523 -0.815 -0.657
H 3.881 0.081 -1.448
H -1.387 -0.173 4.670
H -1.561 -1.732 3.905
H -0.263 -1.383 5.082
H -1.441 -2.029 1.952
H -0.288 -2.688 0.764
H -2.323 0.028 1.939
H -3.463 1.836 0.475
H -2.820 2.085 -1.844
H -1.412 1.444 -3.832
H -0.005 -0.240 -4.821
H 1.163 -2.107 -3.467
H 0.347 -2.405 -1.172[\XYZ] | [V2000]
ChemNLP 3D
41 43 0 0 0 0 0 0 0 0999 V2000
1.2645 2.0026 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 1.0460 -1.9123 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0547 0.9592 -3.0821 O 0 0 0 0 0 1 0 0 0 0 0 0
2.9322 0.1675 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5515 0.8032 0.5185 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1961 0.3434 1.6211 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2250 0.9668 2.8134 N 0 0 0 0 0 2 0 0 0 0 0 0
1.2436 0.5730 3.7382 C 0 0 0 0 0 3 0 0 0 0 0 0
1.1196 0.9926 4.8957 O 0 0 0 0 0 1 0 0 0 0 0 0
0.2495 -0.4745 3.2623 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7916 -0.9737 4.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3452 -0.8795 1.9660 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.6895 -1.7704 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3961 -0.8869 0.2164 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.2140 0.1210 0.8579 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.7554 1.1327 0.0421 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.4583 1.1905 -1.3063 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.6251 0.2842 -1.9117 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9911 0.6236 -3.2066 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1460 -0.2577 -3.7489 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3848 -1.3644 -2.9880 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1360 -1.6354 -1.7684 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.1534 -0.8490 -1.1549 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3909 -0.5391 1.1951 N 0 0 0 0 0 2 0 0 0 0 0 0
1.9577 2.4156 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4609 1.3462 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7963 2.8163 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5232 -0.8153 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 0.0807 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3875 -0.1726 4.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5609 -1.7321 3.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2628 -1.3826 5.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4408 -2.0293 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2875 -2.6880 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3233 0.0281 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4633 1.8363 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8203 2.0851 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4122 1.4438 -3.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0054 -0.2401 -4.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1625 -2.1067 -3.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3471 -2.4051 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 28 1 0
4 29 1 0
5 6 1 0
6 7 1 0
6 24 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
11 30 1 0
11 31 1 0
11 32 1 0
12 13 1 0
12 24 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 43 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.264472 2.002580 -1.097712 0
M V30 2 C 2.099638 1.045988 -1.912266 0 VAL=3
M V30 3 O 2.054678 0.959161 -3.082121 0 VAL=1
M V30 4 C 2.932157 0.167542 -0.982266 0
M V30 5 S 3.551464 0.803212 0.518543 0
M V30 6 C 2.196115 0.343363 1.621135 0 VAL=3
M V30 7 N 2.225025 0.966752 2.813380 0 VAL=2
M V30 8 C 1.243580 0.572987 3.738225 0 VAL=3
M V30 9 O 1.119577 0.992617 4.895708 0 VAL=1
M V30 10 C 0.249453 -0.474494 3.262306 0 VAL=3
M V30 11 C -0.791591 -0.973750 4.235315 0
M V30 12 C 0.345206 -0.879489 1.965975 0 VAL=3
M V30 13 C -0.689451 -1.770394 1.243040 0
M V30 14 C -1.396150 -0.886920 0.216409 0 VAL=3
M V30 15 C -2.213997 0.120984 0.857896 0 VAL=3
M V30 16 C -2.755446 1.132683 0.042092 0 VAL=3
M V30 17 C -2.458292 1.190480 -1.306275 0 VAL=3
M V30 18 C -1.625075 0.284202 -1.911676 0 VAL=3
M V30 19 C -0.991084 0.623646 -3.206555 0 VAL=3
M V30 20 C -0.146044 -0.257670 -3.748906 0 VAL=3
M V30 21 C 0.384803 -1.364440 -2.987972 0 VAL=3
M V30 22 C -0.136002 -1.635371 -1.768444 0 VAL=3
M V30 23 C -1.153364 -0.849027 -1.154913 0 VAL=3
M V30 24 N 1.390936 -0.539053 1.195125 0 VAL=2
M V30 25 H 1.957705 2.415604 -0.374103 0
M V30 26 H 0.460881 1.346219 -0.732463 0
M V30 27 H 0.796319 2.816307 -1.673855 0
M V30 28 H 2.523248 -0.815333 -0.657089 0
M V30 29 H 3.881061 0.080661 -1.448460 0
M V30 30 H -1.387457 -0.172596 4.669964 0
M V30 31 H -1.560868 -1.732085 3.904902 0
M V30 32 H -0.262774 -1.382625 5.081795 0
M V30 33 H -1.440844 -2.029259 1.951526 0
M V30 34 H -0.287504 -2.688028 0.764050 0
M V30 35 H -2.323346 0.028141 1.938884 0
M V30 36 H -3.463286 1.836270 0.474709 0
M V30 37 H -2.820288 2.085063 -1.843573 0
M V30 38 H -1.412192 1.443813 -3.832083 0
M V30 39 H -0.005412 -0.240137 -4.820774 0
M V30 40 H 1.162538 -2.106714 -3.467218 0
M V30 41 H 0.347130 -2.405118 -1.172415 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 26
M V30 4 1 1 27
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 28
M V30 9 1 4 29
M V30 10 1 5 6
M V30 11 1 6 7
M V30 12 1 6 24
M V30 13 1 7 8
M V30 14 1 8 9
M V30 15 1 8 10
M V30 16 1 10 11
M V30 17 1 10 12
M V30 18 1 11 30
M V30 19 1 11 31
M V30 20 1 11 32
M V30 21 1 12 13
M V30 22 1 12 24
M V30 23 1 13 14
M V30 24 1 13 33
M V30 25 1 13 34
M V30 26 1 14 15
M V30 27 1 14 23
M V30 28 1 15 16
M V30 29 1 15 35
M V30 30 1 16 17
M V30 31 1 16 36
M V30 32 1 17 18
M V30 33 1 17 37
M V30 34 1 18 19
M V30 35 1 18 23
M V30 36 1 19 20
M V30 37 1 19 38
M V30 38 1 20 21
M V30 39 1 20 39
M V30 40 1 21 22
M V30 41 1 21 40
M V30 42 1 22 23
M V30 43 1 22 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -1,392.518402 | -69.014071 |
c340cad5c417c33fd5934436468cb6922c26556ba1825074c549f49df2116ff3 | [H]C1C([H])C([H])C2C(C1[H])C([H])C([H])C([H])C2C([H])([H])C1NC(SC([H])([H])C(O)C([H])([H])[H])NC(O)C1C([H])([H])[H] | [XYZ]
41
H17 C19 S1 N2 O2
C 0.909 1.724 -1.368
C 2.319 1.446 -1.779
O 3.050 2.183 -2.376
C 2.882 0.169 -1.154
S 3.525 0.609 0.466
C 2.297 0.129 1.685
N 2.608 0.403 2.871
C 1.697 0.219 3.841
O 1.853 0.371 5.054
C 0.410 -0.288 3.332
C -0.730 -0.244 4.347
C 0.272 -0.575 1.997
C -1.036 -1.252 1.423
C -1.604 -0.552 0.254
C -2.716 0.162 0.626
C -3.282 0.984 -0.365
C -2.954 0.859 -1.715
C -1.878 0.025 -2.156
C -1.371 0.030 -3.459
C -0.179 -0.629 -3.783
C 0.482 -1.485 -2.821
C -0.094 -1.556 -1.552
C -1.192 -0.686 -1.152
N 1.239 -0.395 1.189
H 0.821 2.772 -1.108
H 0.671 1.123 -0.470
H 0.259 1.567 -2.224
H 2.076 -0.554 -0.998
H 3.803 -0.125 -1.686
H -0.769 -1.114 5.018
H -0.735 0.671 4.866
H -1.701 -0.189 3.847
H -1.725 -1.524 2.174
H -0.767 -2.222 1.083
H -2.984 0.256 1.659
H -3.987 1.837 -0.073
H -3.199 1.579 -2.482
H -1.978 0.483 -4.244
H 0.172 -0.318 -4.756
H 1.451 -1.931 -2.983
H 0.270 -2.434 -0.858[\XYZ] | [V2000]
ChemNLP 3D
41 43 0 0 0 0 0 0 0 0999 V2000
0.9094 1.7245 -1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3189 1.4464 -1.7789 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0504 2.1832 -2.3759 O 0 0 0 0 0 1 0 0 0 0 0 0
2.8817 0.1686 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5247 0.6087 0.4656 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2972 0.1285 1.6853 C 0 0 0 0 0 3 0 0 0 0 0 0
2.6081 0.4035 2.8709 N 0 0 0 0 0 2 0 0 0 0 0 0
1.6968 0.2190 3.8414 C 0 0 0 0 0 3 0 0 0 0 0 0
1.8530 0.3713 5.0537 O 0 0 0 0 0 1 0 0 0 0 0 0
0.4104 -0.2876 3.3317 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7299 -0.2444 4.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2724 -0.5747 1.9967 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.0364 -1.2519 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6036 -0.5516 0.2544 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.7163 0.1618 0.6261 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.2818 0.9842 -0.3654 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9541 0.8595 -1.7145 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.8779 0.0252 -2.1555 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.3705 0.0300 -3.4588 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1786 -0.6295 -3.7834 C 0 0 0 0 0 3 0 0 0 0 0 0
0.4822 -1.4853 -2.8209 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.0938 -1.5557 -1.5515 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.1924 -0.6862 -1.1518 C 0 0 0 0 0 3 0 0 0 0 0 0
1.2393 -0.3950 1.1885 N 0 0 0 0 0 2 0 0 0 0 0 0
0.8205 2.7721 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6705 1.1233 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2588 1.5675 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0765 -0.5544 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8026 -0.1246 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7692 -1.1142 5.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7349 0.6710 4.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7014 -0.1888 3.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7249 -1.5244 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7671 -2.2215 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9836 0.2563 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9875 1.8367 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1992 1.5789 -2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9782 0.4828 -4.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1717 -0.3185 -4.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4510 -1.9307 -2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2703 -2.4342 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 28 1 0
4 29 1 0
5 6 1 0
6 7 1 0
6 24 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
11 30 1 0
11 31 1 0
11 32 1 0
12 13 1 0
12 24 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 43 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.909419 1.724488 -1.367785 0
M V30 2 C 2.318898 1.446422 -1.778868 0 VAL=3
M V30 3 O 3.050427 2.183209 -2.375924 0 VAL=1
M V30 4 C 2.881718 0.168616 -1.153713 0
M V30 5 S 3.524684 0.608724 0.465623 0
M V30 6 C 2.297183 0.128516 1.685273 0 VAL=3
M V30 7 N 2.608112 0.403468 2.870868 0 VAL=2
M V30 8 C 1.696844 0.218989 3.841369 0 VAL=3
M V30 9 O 1.852990 0.371325 5.053657 0 VAL=1
M V30 10 C 0.410352 -0.287605 3.331687 0 VAL=3
M V30 11 C -0.729908 -0.244355 4.347395 0
M V30 12 C 0.272448 -0.574677 1.996666 0 VAL=3
M V30 13 C -1.036359 -1.251933 1.423359 0
M V30 14 C -1.603597 -0.551639 0.254405 0 VAL=3
M V30 15 C -2.716270 0.161783 0.626116 0 VAL=3
M V30 16 C -3.281775 0.984212 -0.365403 0 VAL=3
M V30 17 C -2.954129 0.859500 -1.714533 0 VAL=3
M V30 18 C -1.877870 0.025186 -2.155545 0 VAL=3
M V30 19 C -1.370536 0.030049 -3.458830 0 VAL=3
M V30 20 C -0.178631 -0.629464 -3.783443 0 VAL=3
M V30 21 C 0.482206 -1.485274 -2.820867 0 VAL=3
M V30 22 C -0.093847 -1.555694 -1.551519 0 VAL=3
M V30 23 C -1.192394 -0.686221 -1.151772 0 VAL=3
M V30 24 N 1.239339 -0.395045 1.188530 0 VAL=2
M V30 25 H 0.820543 2.772145 -1.107541 0
M V30 26 H 0.670522 1.123342 -0.469945 0
M V30 27 H 0.258815 1.567465 -2.223763 0
M V30 28 H 2.076481 -0.554445 -0.997837 0
M V30 29 H 3.802614 -0.124601 -1.686074 0
M V30 30 H -0.769189 -1.114177 5.017932 0
M V30 31 H -0.734917 0.671011 4.865948 0
M V30 32 H -1.701375 -0.188809 3.846505 0
M V30 33 H -1.724891 -1.524399 2.173589 0
M V30 34 H -0.767061 -2.221528 1.083222 0
M V30 35 H -2.983561 0.256296 1.659076 0
M V30 36 H -3.987480 1.836724 -0.073365 0
M V30 37 H -3.199246 1.578922 -2.482480 0
M V30 38 H -1.978243 0.482841 -4.243642 0
M V30 39 H 0.171676 -0.318458 -4.756292 0
M V30 40 H 1.451033 -1.930673 -2.982588 0
M V30 41 H 0.270256 -2.434240 -0.858315 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 26
M V30 4 1 1 27
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 28
M V30 9 1 4 29
M V30 10 1 5 6
M V30 11 1 6 7
M V30 12 1 6 24
M V30 13 1 7 8
M V30 14 1 8 9
M V30 15 1 8 10
M V30 16 1 10 11
M V30 17 1 10 12
M V30 18 1 11 30
M V30 19 1 11 31
M V30 20 1 11 32
M V30 21 1 12 13
M V30 22 1 12 24
M V30 23 1 13 14
M V30 24 1 13 33
M V30 25 1 13 34
M V30 26 1 14 15
M V30 27 1 14 23
M V30 28 1 15 16
M V30 29 1 15 35
M V30 30 1 16 17
M V30 31 1 16 36
M V30 32 1 17 18
M V30 33 1 17 37
M V30 34 1 18 19
M V30 35 1 18 23
M V30 36 1 19 20
M V30 37 1 19 38
M V30 38 1 20 21
M V30 39 1 20 39
M V30 40 1 21 22
M V30 41 1 21 40
M V30 42 1 22 23
M V30 43 1 22 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -1,392.514744 | -69.010591 |
d62e2fa6ed86353fa7ae28e6220a7bd6bfac117b6940c29e0a7e6b2572cc0539 | [H]C1C([H])C([H])C2C(C1[H])C([H])C([H])C([H])C2C([H])([H])C1NC(SC([H])([H])C(O)C([H])([H])[H])NC(O)C1C([H])([H])[H] | [XYZ]
41
H17 C19 S1 N2 O2
C 1.016 1.851 -0.394
C 2.037 1.500 -1.458
O 2.121 1.951 -2.601
C 2.986 0.352 -1.049
S 3.825 0.490 0.625
C 2.324 0.101 1.653
N 2.412 0.633 2.831
C 1.393 0.535 3.658
O 1.238 1.085 4.750
C 0.218 -0.263 3.082
C -1.094 -0.285 3.901
C 0.398 -0.903 1.936
C -0.581 -1.752 1.132
C -1.248 -0.719 0.231
C -2.094 0.308 0.744
C -2.663 1.208 -0.116
C -2.591 1.008 -1.429
C -1.630 0.151 -1.989
C -1.406 0.244 -3.366
C -0.616 -0.736 -3.872
C -0.108 -1.799 -3.182
C -0.039 -1.767 -1.781
C -0.871 -0.775 -1.171
N 1.426 -0.657 1.132
H 1.426 2.263 0.467
H 0.530 0.909 -0.101
H 0.217 2.489 -0.738
H 2.398 -0.561 -0.953
H 3.814 0.310 -1.739
H -1.094 0.499 4.615
H -1.939 -0.164 3.210
H -1.261 -1.235 4.437
H -1.390 -2.187 1.724
H -0.245 -2.638 0.616
H -2.176 0.478 1.822
H -3.185 2.066 0.320
H -3.134 1.761 -1.991
H -1.835 1.063 -3.991
H -0.553 -0.853 -4.984
H 0.325 -2.636 -3.740
H 0.624 -2.466 -1.439[\XYZ] | [V2000]
ChemNLP 3D
41 43 0 0 0 0 0 0 0 0999 V2000
1.0161 1.8514 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 1.4997 -1.4585 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1213 1.9515 -2.6008 O 0 0 0 0 0 1 0 0 0 0 0 0
2.9856 0.3519 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8248 0.4901 0.6252 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3237 0.1014 1.6531 C 0 0 0 0 0 3 0 0 0 0 0 0
2.4117 0.6326 2.8308 N 0 0 0 0 0 2 0 0 0 0 0 0
1.3932 0.5348 3.6580 C 0 0 0 0 0 3 0 0 0 0 0 0
1.2378 1.0848 4.7503 O 0 0 0 0 0 1 0 0 0 0 0 0
0.2179 -0.2631 3.0816 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.0942 -0.2845 3.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3976 -0.9033 1.9359 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.5806 -1.7522 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2476 -0.7194 0.2307 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.0942 0.3079 0.7436 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6632 1.2079 -0.1162 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.5911 1.0080 -1.4288 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.6296 0.1514 -1.9888 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.4065 0.2438 -3.3658 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.6161 -0.7363 -3.8719 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1075 -1.7987 -3.1816 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.0390 -1.7667 -1.7808 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.8713 -0.7751 -1.1709 C 0 0 0 0 0 3 0 0 0 0 0 0
1.4262 -0.6566 1.1319 N 0 0 0 0 0 2 0 0 0 0 0 0
1.4264 2.2632 0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5300 0.9088 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 2.4892 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3980 -0.5611 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8139 0.3102 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0936 0.4993 4.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9394 -0.1643 3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2608 -1.2353 4.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3905 -2.1866 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2454 -2.6380 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1759 0.4784 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1854 2.0661 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1337 1.7610 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8346 1.0634 -3.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5533 -0.8526 -4.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3248 -2.6356 -3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6238 -2.4658 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 28 1 0
4 29 1 0
5 6 1 0
6 7 1 0
6 24 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
11 30 1 0
11 31 1 0
11 32 1 0
12 13 1 0
12 24 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 43 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.016080 1.851355 -0.394489 0
M V30 2 C 2.036876 1.499708 -1.458464 0 VAL=3
M V30 3 O 2.121277 1.951471 -2.600847 0 VAL=1
M V30 4 C 2.985636 0.351872 -1.049180 0
M V30 5 S 3.824786 0.490109 0.625225 0
M V30 6 C 2.323699 0.101369 1.653074 0 VAL=3
M V30 7 N 2.411676 0.632636 2.830778 0 VAL=2
M V30 8 C 1.393227 0.534832 3.658010 0 VAL=3
M V30 9 O 1.237772 1.084832 4.750323 0 VAL=1
M V30 10 C 0.217913 -0.263103 3.081600 0 VAL=3
M V30 11 C -1.094192 -0.284549 3.901461 0
M V30 12 C 0.397582 -0.903343 1.935893 0 VAL=3
M V30 13 C -0.580623 -1.752198 1.132313 0
M V30 14 C -1.247643 -0.719376 0.230676 0 VAL=3
M V30 15 C -2.094211 0.307906 0.743577 0 VAL=3
M V30 16 C -2.663233 1.207881 -0.116153 0 VAL=3
M V30 17 C -2.591067 1.007958 -1.428813 0 VAL=3
M V30 18 C -1.629611 0.151430 -1.988833 0 VAL=3
M V30 19 C -1.406494 0.243794 -3.365847 0 VAL=3
M V30 20 C -0.616093 -0.736254 -3.871923 0 VAL=3
M V30 21 C -0.107528 -1.798727 -3.181553 0 VAL=3
M V30 22 C -0.038973 -1.766679 -1.780759 0 VAL=3
M V30 23 C -0.871255 -0.775089 -1.170857 0 VAL=3
M V30 24 N 1.426180 -0.656598 1.131922 0 VAL=2
M V30 25 H 1.426352 2.263242 0.467158 0
M V30 26 H 0.529968 0.908831 -0.101349 0
M V30 27 H 0.216850 2.489195 -0.738363 0
M V30 28 H 2.397956 -0.561092 -0.952512 0
M V30 29 H 3.813932 0.310201 -1.739171 0
M V30 30 H -1.093570 0.499277 4.614595 0
M V30 31 H -1.939396 -0.164312 3.210367 0
M V30 32 H -1.260810 -1.235303 4.436635 0
M V30 33 H -1.390482 -2.186605 1.724390 0
M V30 34 H -0.245351 -2.638014 0.616045 0
M V30 35 H -2.175945 0.478435 1.822006 0
M V30 36 H -3.185427 2.066065 0.319746 0
M V30 37 H -3.133745 1.760969 -1.990795 0
M V30 38 H -1.834638 1.063426 -3.991234 0
M V30 39 H -0.553330 -0.852621 -4.984301 0
M V30 40 H 0.324819 -2.635582 -3.739795 0
M V30 41 H 0.623821 -2.465850 -1.438889 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 26
M V30 4 1 1 27
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 28
M V30 9 1 4 29
M V30 10 1 5 6
M V30 11 1 6 7
M V30 12 1 6 24
M V30 13 1 7 8
M V30 14 1 8 9
M V30 15 1 8 10
M V30 16 1 10 11
M V30 17 1 10 12
M V30 18 1 11 30
M V30 19 1 11 31
M V30 20 1 11 32
M V30 21 1 12 13
M V30 22 1 12 24
M V30 23 1 13 14
M V30 24 1 13 33
M V30 25 1 13 34
M V30 26 1 14 15
M V30 27 1 14 23
M V30 28 1 15 16
M V30 29 1 15 35
M V30 30 1 16 17
M V30 31 1 16 36
M V30 32 1 17 18
M V30 33 1 17 37
M V30 34 1 18 19
M V30 35 1 18 23
M V30 36 1 19 20
M V30 37 1 19 38
M V30 38 1 20 21
M V30 39 1 20 39
M V30 40 1 21 22
M V30 41 1 21 40
M V30 42 1 22 23
M V30 43 1 22 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -1,392.501261 | -69.00492 |
0a1515a561bd9a320d885fe6ed2a581c561d3fb8fead7e07df15619afb26b42b | [H]C1C([H])C([H])C2C(C1[H])C([H])C([H])C([H])C2C([H])([H])C1NC(SC([H])([H])C(O)C([H])([H])[H])NC(O)C1C([H])([H])[H] | [XYZ]
41
H17 C19 S1 N2 O2
C 1.239 1.856 -1.237
C 2.368 1.144 -1.922
O 2.636 1.215 -3.118
C 3.168 0.223 -0.987
S 3.570 0.920 0.616
C 2.226 0.380 1.655
N 2.464 0.604 2.945
C 1.549 0.195 3.882
O 1.695 0.485 5.081
C 0.368 -0.501 3.366
C -0.719 -0.967 4.346
C 0.238 -0.661 1.977
C -0.934 -1.399 1.304
C -1.602 -0.565 0.286
C -2.676 0.246 0.600
C -3.287 1.044 -0.352
C -2.855 1.042 -1.662
C -1.776 0.243 -2.050
C -1.341 0.186 -3.388
C -0.359 -0.695 -3.780
C 0.382 -1.397 -2.798
C 0.033 -1.335 -1.455
C -1.099 -0.538 -1.074
N 1.190 -0.226 1.086
H 1.672 2.716 -0.684
H 0.833 1.194 -0.434
H 0.429 2.187 -1.942
H 2.490 -0.643 -0.785
H 4.063 -0.074 -1.527
H -1.663 -0.447 4.074
H -0.875 -2.030 4.298
H -0.438 -0.645 5.328
H -1.693 -1.709 2.051
H -0.457 -2.269 0.876
H -2.988 0.307 1.622
H -4.058 1.749 -0.059
H -3.428 1.646 -2.403
H -1.903 0.791 -4.078
H 0.002 -0.722 -4.788
H 1.244 -1.963 -3.158
H 0.594 -1.883 -0.720[\XYZ] | [V2000]
ChemNLP 3D
41 43 0 0 0 0 0 0 0 0999 V2000
1.2389 1.8561 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 1.1437 -1.9223 C 0 0 0 0 0 3 0 0 0 0 0 0
2.6362 1.2150 -3.1177 O 0 0 0 0 0 1 0 0 0 0 0 0
3.1678 0.2232 -0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5698 0.9196 0.6162 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2257 0.3796 1.6550 C 0 0 0 0 0 3 0 0 0 0 0 0
2.4637 0.6040 2.9448 N 0 0 0 0 0 2 0 0 0 0 0 0
1.5487 0.1945 3.8823 C 0 0 0 0 0 3 0 0 0 0 0 0
1.6954 0.4852 5.0815 O 0 0 0 0 0 1 0 0 0 0 0 0
0.3675 -0.5006 3.3662 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7193 -0.9675 4.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2382 -0.6612 1.9766 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9340 -1.3985 1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6019 -0.5654 0.2863 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6759 0.2457 0.5997 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.2867 1.0436 -0.3523 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8554 1.0419 -1.6617 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.7763 0.2433 -2.0499 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.3407 0.1855 -3.3875 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3593 -0.6949 -3.7804 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3822 -1.3965 -2.7983 C 0 0 0 0 0 3 0 0 0 0 0 0
0.0330 -1.3352 -1.4552 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.0993 -0.5384 -1.0743 C 0 0 0 0 0 3 0 0 0 0 0 0
1.1896 -0.2263 1.0856 N 0 0 0 0 0 2 0 0 0 0 0 0
1.6718 2.7162 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8334 1.1944 -0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4286 2.1868 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4896 -0.6427 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0629 -0.0740 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6635 -0.4467 4.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8755 -2.0299 4.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 -0.6452 5.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6932 -1.7090 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4569 -2.2690 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9878 0.3069 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0579 1.7487 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4277 1.6459 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9029 0.7908 -4.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0020 -0.7219 -4.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2439 -1.9631 -3.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 -1.8834 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 28 1 0
4 29 1 0
5 6 1 0
6 7 1 0
6 24 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
11 30 1 0
11 31 1 0
11 32 1 0
12 13 1 0
12 24 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 43 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.238907 1.856062 -1.237215 0
M V30 2 C 2.367999 1.143683 -1.922253 0 VAL=3
M V30 3 O 2.636205 1.214995 -3.117736 0 VAL=1
M V30 4 C 3.167814 0.223233 -0.987174 0
M V30 5 S 3.569811 0.919609 0.616200 0
M V30 6 C 2.225747 0.379612 1.655034 0 VAL=3
M V30 7 N 2.463678 0.603963 2.944765 0 VAL=2
M V30 8 C 1.548688 0.194548 3.882278 0 VAL=3
M V30 9 O 1.695377 0.485208 5.081456 0 VAL=1
M V30 10 C 0.367522 -0.500650 3.366216 0 VAL=3
M V30 11 C -0.719316 -0.967486 4.346375 0
M V30 12 C 0.238174 -0.661167 1.976615 0 VAL=3
M V30 13 C -0.934023 -1.398510 1.304406 0
M V30 14 C -1.601918 -0.565413 0.286342 0 VAL=3
M V30 15 C -2.675856 0.245698 0.599732 0 VAL=3
M V30 16 C -3.286714 1.043595 -0.352255 0 VAL=3
M V30 17 C -2.855371 1.041881 -1.661664 0 VAL=3
M V30 18 C -1.776308 0.243271 -2.049933 0 VAL=3
M V30 19 C -1.340690 0.185545 -3.387520 0 VAL=3
M V30 20 C -0.359307 -0.694945 -3.780368 0 VAL=3
M V30 21 C 0.382179 -1.396540 -2.798307 0 VAL=3
M V30 22 C 0.033048 -1.335196 -1.455231 0 VAL=3
M V30 23 C -1.099272 -0.538446 -1.074331 0 VAL=3
M V30 24 N 1.189634 -0.226324 1.085632 0 VAL=2
M V30 25 H 1.671790 2.716160 -0.683535 0
M V30 26 H 0.833353 1.194387 -0.433555 0
M V30 27 H 0.428593 2.186751 -1.941634 0
M V30 28 H 2.489582 -0.642690 -0.784580 0
M V30 29 H 4.062870 -0.074026 -1.526626 0
M V30 30 H -1.663477 -0.446747 4.074257 0
M V30 31 H -0.875492 -2.029903 4.297757 0
M V30 32 H -0.438029 -0.645183 5.327577 0
M V30 33 H -1.693195 -1.708979 2.051149 0
M V30 34 H -0.456896 -2.268951 0.875979 0
M V30 35 H -2.987827 0.306871 1.621729 0
M V30 36 H -4.057889 1.748724 -0.059087 0
M V30 37 H -3.427661 1.645911 -2.403000 0
M V30 38 H -1.902938 0.790772 -4.078444 0
M V30 39 H 0.001970 -0.721894 -4.787563 0
M V30 40 H 1.243921 -1.963078 -3.158236 0
M V30 41 H 0.593605 -1.883424 -0.719690 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 26
M V30 4 1 1 27
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 28
M V30 9 1 4 29
M V30 10 1 5 6
M V30 11 1 6 7
M V30 12 1 6 24
M V30 13 1 7 8
M V30 14 1 8 9
M V30 15 1 8 10
M V30 16 1 10 11
M V30 17 1 10 12
M V30 18 1 11 30
M V30 19 1 11 31
M V30 20 1 11 32
M V30 21 1 12 13
M V30 22 1 12 24
M V30 23 1 13 14
M V30 24 1 13 33
M V30 25 1 13 34
M V30 26 1 14 15
M V30 27 1 14 23
M V30 28 1 15 16
M V30 29 1 15 35
M V30 30 1 16 17
M V30 31 1 16 36
M V30 32 1 17 18
M V30 33 1 17 37
M V30 34 1 18 19
M V30 35 1 18 23
M V30 36 1 19 20
M V30 37 1 19 38
M V30 38 1 20 21
M V30 39 1 20 39
M V30 40 1 21 22
M V30 41 1 21 40
M V30 42 1 22 23
M V30 43 1 22 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -1,392.581533 | -69.072644 |
c24a35760f4613b98a890e82aee08070b3cf40c12479ec2a39803a0cdd8c829e | [H]C1C([H])C([H])C2C(C1[H])C([H])C([H])C([H])C2C([H])([H])C1NC(SC([H])([H])C(O)C([H])([H])[H])NC(O)C1C([H])([H])[H] | [XYZ]
41
H17 C19 S1 N2 O2
C 1.652 1.934 -1.321
C 2.696 0.999 -1.918
O 3.020 1.091 -3.071
C 3.199 -0.042 -0.986
S 3.708 0.751 0.583
C 2.331 0.295 1.613
N 2.380 0.822 2.807
C 1.331 0.519 3.699
O 1.354 0.855 4.897
C 0.267 -0.323 3.174
C -0.833 -0.712 4.175
C 0.310 -0.764 1.891
C -0.808 -1.603 1.296
C -1.606 -0.785 0.304
C -2.824 -0.241 0.736
C -3.589 0.581 -0.072
C -3.082 0.939 -1.316
C -1.932 0.299 -1.855
C -1.469 0.520 -3.186
C -0.371 -0.139 -3.671
C 0.342 -1.024 -2.839
C -0.019 -1.210 -1.556
C -1.182 -0.603 -1.030
N 1.350 -0.456 1.060
H 2.212 2.670 -0.732
H 0.971 1.430 -0.576
H 1.066 2.407 -2.104
H 2.338 -0.718 -0.701
H 4.017 -0.598 -1.450
H -1.903 -0.601 3.817
H -0.754 -1.818 4.469
H -0.680 -0.074 5.097
H -1.420 -2.020 2.087
H -0.358 -2.498 0.811
H -3.250 -0.411 1.739
H -4.549 1.005 0.281
H -3.659 1.550 -2.012
H -2.024 1.164 -3.805
H 0.019 0.059 -4.657
H 1.208 -1.513 -3.278
H 0.502 -1.914 -0.904[\XYZ] | [V2000]
ChemNLP 3D
41 43 0 0 0 0 0 0 0 0999 V2000
1.6520 1.9339 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6960 0.9990 -1.9182 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0195 1.0912 -3.0713 O 0 0 0 0 0 1 0 0 0 0 0 0
3.1988 -0.0423 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7078 0.7514 0.5833 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3312 0.2947 1.6129 C 0 0 0 0 0 3 0 0 0 0 0 0
2.3804 0.8223 2.8069 N 0 0 0 0 0 2 0 0 0 0 0 0
1.3313 0.5194 3.6986 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3543 0.8548 4.8974 O 0 0 0 0 0 1 0 0 0 0 0 0
0.2668 -0.3230 3.1744 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.8330 -0.7122 4.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3104 -0.7636 1.8905 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.8085 -1.6027 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6065 -0.7847 0.3038 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8243 -0.2411 0.7358 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.5887 0.5811 -0.0718 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.0822 0.9386 -1.3161 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.9324 0.2987 -1.8549 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.4686 0.5196 -3.1856 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3712 -0.1391 -3.6705 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3421 -1.0235 -2.8390 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.0185 -1.2099 -1.5561 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.1816 -0.6026 -1.0298 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3505 -0.4557 1.0599 N 0 0 0 0 0 2 0 0 0 0 0 0
2.2116 2.6700 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9705 1.4304 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0655 2.4067 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -0.7183 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0165 -0.5977 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9031 -0.6013 3.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7537 -1.8177 4.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6803 -0.0737 5.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4198 -2.0195 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3576 -2.4977 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2495 -0.4107 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5492 1.0049 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6586 1.5504 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0242 1.1645 -3.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0193 0.0593 -4.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2081 -1.5128 -3.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5019 -1.9142 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 28 1 0
4 29 1 0
5 6 1 0
6 7 1 0
6 24 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
11 30 1 0
11 31 1 0
11 32 1 0
12 13 1 0
12 24 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 43 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.652025 1.933950 -1.320759 0
M V30 2 C 2.696046 0.999021 -1.918224 0 VAL=3
M V30 3 O 3.019544 1.091172 -3.071284 0 VAL=1
M V30 4 C 3.198782 -0.042295 -0.986347 0
M V30 5 S 3.707836 0.751374 0.583279 0
M V30 6 C 2.331239 0.294710 1.612940 0 VAL=3
M V30 7 N 2.380402 0.822252 2.806856 0 VAL=2
M V30 8 C 1.331323 0.519436 3.698641 0 VAL=3
M V30 9 O 1.354309 0.854802 4.897410 0 VAL=1
M V30 10 C 0.266788 -0.323049 3.174407 0 VAL=3
M V30 11 C -0.832963 -0.712231 4.174946 0
M V30 12 C 0.310410 -0.763589 1.890529 0 VAL=3
M V30 13 C -0.808477 -1.602688 1.296407 0
M V30 14 C -1.606467 -0.784694 0.303798 0 VAL=3
M V30 15 C -2.824292 -0.241107 0.735843 0 VAL=3
M V30 16 C -3.588736 0.581092 -0.071753 0 VAL=3
M V30 17 C -3.082193 0.938642 -1.316128 0 VAL=3
M V30 18 C -1.932381 0.298677 -1.854927 0 VAL=3
M V30 19 C -1.468576 0.519572 -3.185601 0 VAL=3
M V30 20 C -0.371232 -0.139112 -3.670545 0 VAL=3
M V30 21 C 0.342134 -1.023548 -2.838984 0 VAL=3
M V30 22 C -0.018515 -1.209899 -1.556063 0 VAL=3
M V30 23 C -1.181642 -0.602565 -1.029819 0 VAL=3
M V30 24 N 1.350497 -0.455676 1.059949 0 VAL=2
M V30 25 H 2.211597 2.669987 -0.732260 0
M V30 26 H 0.970542 1.430363 -0.576161 0
M V30 27 H 1.065531 2.406682 -2.103806 0
M V30 28 H 2.338489 -0.718339 -0.701006 0
M V30 29 H 4.016516 -0.597658 -1.449838 0
M V30 30 H -1.903110 -0.601296 3.817310 0
M V30 31 H -0.753737 -1.817718 4.468943 0
M V30 32 H -0.680264 -0.073689 5.096750 0
M V30 33 H -1.419785 -2.019512 2.087023 0
M V30 34 H -0.357596 -2.497737 0.810749 0
M V30 35 H -3.249540 -0.410711 1.739471 0
M V30 36 H -4.549169 1.004862 0.281480 0
M V30 37 H -3.658602 1.550420 -2.012285 0
M V30 38 H -2.024228 1.164482 -3.805489 0
M V30 39 H 0.019336 0.059265 -4.657453 0
M V30 40 H 1.208061 -1.512775 -3.277594 0
M V30 41 H 0.501934 -1.914183 -0.904105 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 26
M V30 4 1 1 27
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 28
M V30 9 1 4 29
M V30 10 1 5 6
M V30 11 1 6 7
M V30 12 1 6 24
M V30 13 1 7 8
M V30 14 1 8 9
M V30 15 1 8 10
M V30 16 1 10 11
M V30 17 1 10 12
M V30 18 1 11 30
M V30 19 1 11 31
M V30 20 1 11 32
M V30 21 1 12 13
M V30 22 1 12 24
M V30 23 1 13 14
M V30 24 1 13 33
M V30 25 1 13 34
M V30 26 1 14 15
M V30 27 1 14 23
M V30 28 1 15 16
M V30 29 1 15 35
M V30 30 1 16 17
M V30 31 1 16 36
M V30 32 1 17 18
M V30 33 1 17 37
M V30 34 1 18 19
M V30 35 1 18 23
M V30 36 1 19 20
M V30 37 1 19 38
M V30 38 1 20 21
M V30 39 1 20 39
M V30 40 1 21 22
M V30 41 1 21 40
M V30 42 1 22 23
M V30 43 1 22 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -1,392.580015 | -69.072395 |
46f117448068ca4eb9d10b3637bab298720ebea472aca1869b49358158702eac | [H]C1C([H])C([H])C2C(C1[H])C([H])C([H])C([H])C2C([H])([H])C1NC(SC([H])([H])C(O)C([H])([H])[H])NC(O)C1C([H])([H])[H] | [XYZ]
41
H17 C19 S1 N2 O2
C 1.348 1.945 -1.062
C 2.439 1.189 -1.774
O 2.721 1.455 -2.929
C 3.146 0.112 -1.017
S 3.734 0.673 0.619
C 2.320 0.298 1.621
N 2.464 0.662 2.854
C 1.477 0.391 3.789
O 1.565 0.654 4.995
C 0.312 -0.313 3.243
C -0.759 -0.664 4.229
C 0.269 -0.646 1.924
C -0.871 -1.464 1.318
C -1.589 -0.668 0.269
C -2.673 0.085 0.647
C -3.425 0.862 -0.268
C -3.019 0.896 -1.580
C -1.871 0.198 -2.013
C -1.435 0.251 -3.339
C -0.370 -0.488 -3.784
C 0.334 -1.317 -2.872
C -0.029 -1.359 -1.546
C -1.152 -0.640 -1.101
N 1.295 -0.363 1.064
H 1.779 2.716 -0.427
H 0.774 1.282 -0.400
H 0.706 2.436 -1.814
H 2.438 -0.719 -0.873
H 4.018 -0.219 -1.617
H -1.753 -0.356 3.900
H -0.806 -1.748 4.390
H -0.549 -0.217 5.186
H -1.573 -1.764 2.107
H -0.437 -2.354 0.892
H -2.973 0.062 1.693
H -4.319 1.409 0.054
H -3.571 1.512 -2.290
H -1.985 0.930 -4.002
H -0.045 -0.455 -4.826
H 1.203 -1.878 -3.217
H 0.522 -1.997 -0.857[\XYZ] | [V2000]
ChemNLP 3D
41 43 0 0 0 0 0 0 0 0999 V2000
1.3481 1.9454 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4388 1.1891 -1.7738 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7214 1.4547 -2.9291 O 0 0 0 0 0 1 0 0 0 0 0 0
3.1456 0.1116 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7338 0.6729 0.6185 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3204 0.2982 1.6206 C 0 0 0 0 0 3 0 0 0 0 0 0
2.4642 0.6619 2.8539 N 0 0 0 0 0 2 0 0 0 0 0 0
1.4773 0.3911 3.7886 C 0 0 0 0 0 3 0 0 0 0 0 0
1.5651 0.6542 4.9955 O 0 0 0 0 0 1 0 0 0 0 0 0
0.3123 -0.3128 3.2426 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7594 -0.6645 4.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2687 -0.6462 1.9237 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.8705 -1.4638 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5891 -0.6680 0.2690 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6729 0.0853 0.6466 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.4253 0.8622 -0.2678 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.0186 0.8963 -1.5803 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.8705 0.1979 -2.0130 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.4347 0.2509 -3.3389 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3695 -0.4882 -3.7843 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3339 -1.3174 -2.8724 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.0289 -1.3595 -1.5461 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.1524 -0.6395 -1.1014 C 0 0 0 0 0 3 0 0 0 0 0 0
1.2951 -0.3629 1.0637 N 0 0 0 0 0 2 0 0 0 0 0 0
1.7792 2.7157 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7744 1.2818 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7055 2.4358 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 -0.7193 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0178 -0.2185 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7533 -0.3559 3.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8063 -1.7478 4.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 -0.2166 5.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5726 -1.7636 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4369 -2.3537 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9729 0.0625 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3191 1.4088 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5707 1.5115 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 0.9299 -4.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0448 -0.4551 -4.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2026 -1.8780 -3.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5224 -1.9975 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 28 1 0
4 29 1 0
5 6 1 0
6 7 1 0
6 24 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
11 30 1 0
11 31 1 0
11 32 1 0
12 13 1 0
12 24 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 43 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.348058 1.945408 -1.062456 0
M V30 2 C 2.438824 1.189108 -1.773832 0 VAL=3
M V30 3 O 2.721385 1.454715 -2.929076 0 VAL=1
M V30 4 C 3.145610 0.111593 -1.017228 0
M V30 5 S 3.733807 0.672900 0.618522 0
M V30 6 C 2.320372 0.298248 1.620585 0 VAL=3
M V30 7 N 2.464151 0.661890 2.853938 0 VAL=2
M V30 8 C 1.477251 0.391130 3.788557 0 VAL=3
M V30 9 O 1.565094 0.654173 4.995486 0 VAL=1
M V30 10 C 0.312306 -0.312811 3.242624 0 VAL=3
M V30 11 C -0.759428 -0.664465 4.228682 0
M V30 12 C 0.268722 -0.646183 1.923727 0 VAL=3
M V30 13 C -0.870544 -1.463849 1.318352 0
M V30 14 C -1.589067 -0.667983 0.268970 0 VAL=3
M V30 15 C -2.672938 0.085331 0.646627 0 VAL=3
M V30 16 C -3.425284 0.862218 -0.267844 0 VAL=3
M V30 17 C -3.018637 0.896300 -1.580302 0 VAL=3
M V30 18 C -1.870513 0.197854 -2.012956 0 VAL=3
M V30 19 C -1.434720 0.250853 -3.338912 0 VAL=3
M V30 20 C -0.369528 -0.488182 -3.784312 0 VAL=3
M V30 21 C 0.333912 -1.317437 -2.872378 0 VAL=3
M V30 22 C -0.028925 -1.359450 -1.546146 0 VAL=3
M V30 23 C -1.152445 -0.639500 -1.101422 0 VAL=3
M V30 24 N 1.295094 -0.362887 1.063719 0 VAL=2
M V30 25 H 1.779173 2.715713 -0.427346 0
M V30 26 H 0.774412 1.281769 -0.399524 0
M V30 27 H 0.705526 2.435800 -1.814493 0
M V30 28 H 2.437807 -0.719341 -0.873327 0
M V30 29 H 4.017814 -0.218530 -1.616944 0
M V30 30 H -1.753345 -0.355862 3.900049 0
M V30 31 H -0.806341 -1.747759 4.390350 0
M V30 32 H -0.548871 -0.216600 5.185857 0
M V30 33 H -1.572623 -1.763620 2.107059 0
M V30 34 H -0.436933 -2.353657 0.891749 0
M V30 35 H -2.972881 0.062493 1.692668 0
M V30 36 H -4.319096 1.408809 0.053899 0
M V30 37 H -3.570691 1.511512 -2.290346 0
M V30 38 H -1.985096 0.929872 -4.002008 0
M V30 39 H -0.044844 -0.455117 -4.826061 0
M V30 40 H 1.202640 -1.878018 -3.216992 0
M V30 41 H 0.522404 -1.997472 -0.856935 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 26
M V30 4 1 1 27
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 28
M V30 9 1 4 29
M V30 10 1 5 6
M V30 11 1 6 7
M V30 12 1 6 24
M V30 13 1 7 8
M V30 14 1 8 9
M V30 15 1 8 10
M V30 16 1 10 11
M V30 17 1 10 12
M V30 18 1 11 30
M V30 19 1 11 31
M V30 20 1 11 32
M V30 21 1 12 13
M V30 22 1 12 24
M V30 23 1 13 14
M V30 24 1 13 33
M V30 25 1 13 34
M V30 26 1 14 15
M V30 27 1 14 23
M V30 28 1 15 16
M V30 29 1 15 35
M V30 30 1 16 17
M V30 31 1 16 36
M V30 32 1 17 18
M V30 33 1 17 37
M V30 34 1 18 19
M V30 35 1 18 23
M V30 36 1 19 20
M V30 37 1 19 38
M V30 38 1 20 21
M V30 39 1 20 39
M V30 40 1 21 22
M V30 41 1 21 40
M V30 42 1 22 23
M V30 43 1 22 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -1,392.596016 | -69.086635 |
2cbd0ac9beb64d0f696762ae4b21133a4cd81531c06faef0ceb8a01b4f1369cb | [H]C1C([H])C([H])C2C(C1[H])C([H])C([H])C([H])C2C([H])([H])C1NC(SC([H])([H])C(O)C([H])([H])[H])NC(O)C1C([H])([H])[H] | [XYZ]
41
H17 C19 S1 N2 O2
C 2.996 -0.298 5.003
C 2.007 0.565 5.743
O 2.056 0.727 6.940
C 0.953 1.223 4.891
S -0.035 -0.007 3.987
C 0.811 0.014 2.425
N 1.906 0.722 2.329
C 2.575 0.763 1.118
O 3.615 1.410 0.978
C 1.970 -0.009 0.040
C 2.654 0.031 -1.305
C 0.839 -0.727 0.292
C 0.122 -1.573 -0.751
C -1.005 -0.775 -1.359
C -1.995 -0.326 -0.510
C -3.073 0.439 -0.973
C -3.169 0.762 -2.302
C -2.177 0.330 -3.212
C -2.262 0.662 -4.586
C -1.306 0.247 -5.474
C -0.221 -0.524 -5.021
C -0.112 -0.861 -3.697
C -1.076 -0.448 -2.744
N 0.225 -0.728 1.497
H 2.499 -1.226 4.719
H 3.312 0.200 4.086
H 3.850 -0.525 5.638
H 1.449 1.857 4.149
H 0.286 1.819 5.514
H 3.539 0.666 -1.232
H 2.971 -0.966 -1.626
H 1.995 0.443 -2.074
H -0.304 -2.440 -0.236
H 0.823 -1.938 -1.502
H -1.921 -0.560 0.548
H -3.830 0.773 -0.272
H -4.000 1.353 -2.673
H -3.105 1.257 -4.925
H -1.379 0.507 -6.525
H 0.532 -0.852 -5.730
H 0.735 -1.459 -3.380[\XYZ] | [V2000]
ChemNLP 3D
41 43 0 0 0 0 0 0 0 0999 V2000
2.9962 -0.2984 5.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 0.5647 5.7426 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0563 0.7267 6.9404 O 0 0 0 0 0 1 0 0 0 0 0 0
0.9532 1.2227 4.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0351 -0.0068 3.9872 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8115 0.0139 2.4253 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9058 0.7219 2.3289 N 0 0 0 0 0 2 0 0 0 0 0 0
2.5751 0.7633 1.1181 C 0 0 0 0 0 3 0 0 0 0 0 0
3.6155 1.4105 0.9777 O 0 0 0 0 0 1 0 0 0 0 0 0
1.9702 -0.0091 0.0401 C 0 0 0 0 0 3 0 0 0 0 0 0
2.6541 0.0308 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8386 -0.7267 0.2919 C 0 0 0 0 0 3 0 0 0 0 0 0
0.1223 -1.5729 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0053 -0.7747 -1.3595 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.9946 -0.3261 -0.5096 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.0728 0.4390 -0.9733 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.1687 0.7622 -2.3023 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.1769 0.3304 -3.2117 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.2621 0.6623 -4.5857 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.3064 0.2470 -5.4737 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2208 -0.5242 -5.0207 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1115 -0.8610 -3.6968 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.0757 -0.4479 -2.7442 C 0 0 0 0 0 3 0 0 0 0 0 0
0.2247 -0.7279 1.4971 N 0 0 0 0 0 2 0 0 0 0 0 0
2.4995 -1.2259 4.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3122 0.2003 4.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8500 -0.5250 5.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4490 1.8574 4.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2864 1.8190 5.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5394 0.6658 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9709 -0.9658 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9951 0.4433 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3038 -2.4399 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 -1.9380 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9211 -0.5600 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 0.7734 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0005 1.3532 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1050 1.2573 -4.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3789 0.5066 -6.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5324 -0.8521 -5.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7349 -1.4586 -3.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 28 1 0
4 29 1 0
5 6 1 0
6 7 1 0
6 24 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
11 30 1 0
11 31 1 0
11 32 1 0
12 13 1 0
12 24 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 43 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.996207 -0.298396 5.002781 0
M V30 2 C 2.006695 0.564716 5.742566 0 VAL=3
M V30 3 O 2.056298 0.726742 6.940426 0 VAL=1
M V30 4 C 0.953222 1.222742 4.891450 0
M V30 5 S -0.035067 -0.006752 3.987215 0
M V30 6 C 0.811461 0.013888 2.425332 0 VAL=3
M V30 7 N 1.905838 0.721862 2.328896 0 VAL=2
M V30 8 C 2.575088 0.763262 1.118068 0 VAL=3
M V30 9 O 3.615455 1.410493 0.977712 0 VAL=1
M V30 10 C 1.970213 -0.009076 0.040067 0 VAL=3
M V30 11 C 2.654055 0.030783 -1.304545 0
M V30 12 C 0.838614 -0.726720 0.291857 0 VAL=3
M V30 13 C 0.122338 -1.572869 -0.751187 0
M V30 14 C -1.005252 -0.774701 -1.359454 0 VAL=3
M V30 15 C -1.994644 -0.326114 -0.509554 0 VAL=3
M V30 16 C -3.072842 0.438954 -0.973329 0 VAL=3
M V30 17 C -3.168653 0.762193 -2.302261 0 VAL=3
M V30 18 C -2.176863 0.330425 -3.211691 0 VAL=3
M V30 19 C -2.262133 0.662341 -4.585729 0 VAL=3
M V30 20 C -1.306378 0.246991 -5.473669 0 VAL=3
M V30 21 C -0.220770 -0.524228 -5.020670 0 VAL=3
M V30 22 C -0.111548 -0.861028 -3.696768 0 VAL=3
M V30 23 C -1.075703 -0.447949 -2.744161 0 VAL=3
M V30 24 N 0.224728 -0.727899 1.497059 0 VAL=2
M V30 25 H 2.499458 -1.225945 4.718713 0
M V30 26 H 3.312210 0.200282 4.085635 0
M V30 27 H 3.849967 -0.525040 5.638207 0
M V30 28 H 1.449039 1.857411 4.149348 0
M V30 29 H 0.286416 1.818967 5.514106 0
M V30 30 H 3.539411 0.665791 -1.232458 0
M V30 31 H 2.970854 -0.965802 -1.626298 0
M V30 32 H 1.995093 0.443283 -2.073702 0
M V30 33 H -0.303819 -2.439918 -0.236395 0
M V30 34 H 0.823064 -1.937957 -1.502407 0
M V30 35 H -1.921088 -0.560009 0.548171 0
M V30 36 H -3.830152 0.773356 -0.271730 0
M V30 37 H -4.000481 1.353189 -2.672844 0
M V30 38 H -3.104960 1.257331 -4.925011 0
M V30 39 H -1.378935 0.506571 -6.524902 0
M V30 40 H 0.532391 -0.852136 -5.729673 0
M V30 41 H 0.734890 -1.458551 -3.380350 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 26
M V30 4 1 1 27
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 28
M V30 9 1 4 29
M V30 10 1 5 6
M V30 11 1 6 7
M V30 12 1 6 24
M V30 13 1 7 8
M V30 14 1 8 9
M V30 15 1 8 10
M V30 16 1 10 11
M V30 17 1 10 12
M V30 18 1 11 30
M V30 19 1 11 31
M V30 20 1 11 32
M V30 21 1 12 13
M V30 22 1 12 24
M V30 23 1 13 14
M V30 24 1 13 33
M V30 25 1 13 34
M V30 26 1 14 15
M V30 27 1 14 23
M V30 28 1 15 16
M V30 29 1 15 35
M V30 30 1 16 17
M V30 31 1 16 36
M V30 32 1 17 18
M V30 33 1 17 37
M V30 34 1 18 19
M V30 35 1 18 23
M V30 36 1 19 20
M V30 37 1 19 38
M V30 38 1 20 21
M V30 39 1 20 39
M V30 40 1 21 22
M V30 41 1 21 40
M V30 42 1 22 23
M V30 43 1 22 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -1,392.601151 | -69.092275 |
2259de9e2d4c0af3731513faca900af006554f5f1ac804232bc6780a16158f0b | [H].[H]C1CC([H])C2C([H])C([H])C([H])C(C([H])([H])C3NC(SC([H])([H])C(O)C([H])([H])[H])NC(O)C3C([H])([H])[H])C2C1[H] | [XYZ]
41
H17 C19 S1 N2 O2
C 3.201 -0.298 5.419
C 1.923 0.482 5.809
O 1.772 0.794 6.959
C 1.035 1.042 4.752
S -0.097 0.078 3.736
C 0.858 0.023 2.317
N 1.726 1.024 2.032
C 2.349 0.914 0.769
O 3.146 1.828 0.489
C 2.194 -0.379 0.063
C 2.921 -0.480 -1.242
C 0.967 -1.084 0.326
C 0.016 -1.903 -0.648
C -1.019 -0.952 -1.294
C -1.998 -0.505 -0.451
C -2.971 0.458 -0.780
C -2.970 1.087 -2.060
C -2.152 0.537 -3.050
C -2.156 0.908 -4.456
C -1.149 0.478 -5.321
C -0.117 -0.305 -4.856
C -0.252 -0.921 -3.675
C -1.232 -0.534 -2.674
N 0.466 -0.883 1.535
H 2.904 -1.291 5.706
H 3.527 -0.394 4.381
H 4.026 0.176 5.986
H 1.537 1.612 4.052
H 0.371 1.749 5.357
H 3.144 -1.537 -1.452
H 2.334 -0.111 -2.194
H 3.835 0.138 -1.323
H -0.369 -2.652 0.006
H 0.639 -2.416 -1.295
H -2.008 -0.918 0.558
H -3.721 0.827 -0.042
H -3.512 2.012 -2.413
H -2.941 1.623 -4.799
H -1.327 0.922 -6.408
H 0.787 -0.476 -5.486
H 0.397 -1.721 -3.440[\XYZ] | [V2000]
ChemNLP 3D
41 42 0 0 0 0 0 0 0 0999 V2000
3.2008 -0.2978 5.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 0.4818 5.8086 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7724 0.7943 6.9590 O 0 0 0 0 0 1 0 0 0 0 0 0
1.0353 1.0423 4.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0973 0.0778 3.7365 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8577 0.0235 2.3168 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7262 1.0236 2.0318 N 0 0 0 0 0 2 0 0 0 0 0 0
2.3487 0.9135 0.7691 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1459 1.8277 0.4889 O 0 0 0 0 0 1 0 0 0 0 0 0
2.1944 -0.3792 0.0632 C 0 0 0 0 0 3 0 0 0 0 0 0
2.9215 -0.4805 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9665 -1.0837 0.3261 C 0 0 0 0 0 3 0 0 0 0 0 0
0.0160 -1.9027 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0189 -0.9520 -1.2942 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.9975 -0.5049 -0.4510 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9715 0.4580 -0.7795 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9697 1.0865 -2.0601 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.1519 0.5365 -3.0496 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.1558 0.9079 -4.4558 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.1490 0.4779 -5.3210 C 0 0 0 0 0 2 0 0 0 0 0 0
-0.1166 -0.3048 -4.8562 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2515 -0.9215 -3.6750 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.2323 -0.5337 -2.6742 C 0 0 0 0 0 3 0 0 0 0 0 0
0.4655 -0.8830 1.5355 N 0 0 0 0 0 2 0 0 0 0 0 0
2.9042 -1.2912 5.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5271 -0.3935 4.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0263 0.1761 5.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5369 1.6118 4.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3708 1.7494 5.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1443 -1.5371 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3339 -0.1108 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8351 0.1384 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3693 -2.6522 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6391 -2.4159 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 -0.9181 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7207 0.8270 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5125 2.0116 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9412 1.6234 -4.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3273 0.9224 -6.4082 H 0 0 0 0 0 15 0 0 0 0 0 0
0.7871 -0.4764 -5.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3971 -1.7211 -3.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 28 1 0
4 29 1 0
5 6 1 0
6 7 1 0
6 24 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
11 30 1 0
11 31 1 0
11 32 1 0
12 13 1 0
12 24 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 42 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.200824 -0.297810 5.419422 0
M V30 2 C 1.923314 0.481817 5.808594 0 VAL=3
M V30 3 O 1.772434 0.794272 6.958960 0 VAL=1
M V30 4 C 1.035286 1.042273 4.752261 0
M V30 5 S -0.097252 0.077795 3.736477 0
M V30 6 C 0.857678 0.023463 2.316831 0 VAL=3
M V30 7 N 1.726163 1.023632 2.031752 0 VAL=2
M V30 8 C 2.348667 0.913536 0.769109 0 VAL=3
M V30 9 O 3.145935 1.827746 0.488851 0 VAL=1
M V30 10 C 2.194354 -0.379193 0.063181 0 VAL=3
M V30 11 C 2.921485 -0.480471 -1.241940 0
M V30 12 C 0.966535 -1.083689 0.326138 0 VAL=3
M V30 13 C 0.016014 -1.902671 -0.648091 0
M V30 14 C -1.018935 -0.951988 -1.294241 0 VAL=3
M V30 15 C -1.997543 -0.504876 -0.451018 0 VAL=3
M V30 16 C -2.971473 0.457970 -0.779531 0 VAL=3
M V30 17 C -2.969678 1.086510 -2.060073 0 VAL=3
M V30 18 C -2.151855 0.536527 -3.049635 0 VAL=3
M V30 19 C -2.155809 0.907946 -4.455764 0 VAL=3
M V30 20 C -1.149000 0.477911 -5.321025 0 VAL=2
M V30 21 C -0.116637 -0.304772 -4.856169 0 VAL=3
M V30 22 C -0.251545 -0.921455 -3.674998 0 VAL=3
M V30 23 C -1.232309 -0.533675 -2.674229 0 VAL=3
M V30 24 N 0.465520 -0.882958 1.535495 0 VAL=2
M V30 25 H 2.904205 -1.291232 5.706006 0
M V30 26 H 3.527064 -0.393522 4.381419 0
M V30 27 H 4.026271 0.176061 5.986299 0
M V30 28 H 1.536881 1.611756 4.052251 0
M V30 29 H 0.370812 1.749448 5.356595 0
M V30 30 H 3.144260 -1.537090 -1.452061 0
M V30 31 H 2.333898 -0.110752 -2.194388 0
M V30 32 H 3.835141 0.138379 -1.323043 0
M V30 33 H -0.369343 -2.652163 0.006048 0
M V30 34 H 0.639091 -2.415927 -1.294593 0
M V30 35 H -2.008060 -0.918096 0.557938 0
M V30 36 H -3.720673 0.827037 -0.041707 0
M V30 37 H -3.512469 2.011574 -2.412859 0
M V30 38 H -2.941207 1.623365 -4.799340 0
M V30 39 H -1.327258 0.922357 -6.408162 0 VAL=-1
M V30 40 H 0.787103 -0.476395 -5.486036 0
M V30 41 H 0.397099 -1.721065 -3.440188 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 26
M V30 4 1 1 27
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 28
M V30 9 1 4 29
M V30 10 1 5 6
M V30 11 1 6 7
M V30 12 1 6 24
M V30 13 1 7 8
M V30 14 1 8 9
M V30 15 1 8 10
M V30 16 1 10 11
M V30 17 1 10 12
M V30 18 1 11 30
M V30 19 1 11 31
M V30 20 1 11 32
M V30 21 1 12 13
M V30 22 1 12 24
M V30 23 1 13 14
M V30 24 1 13 33
M V30 25 1 13 34
M V30 26 1 14 15
M V30 27 1 14 23
M V30 28 1 15 16
M V30 29 1 15 35
M V30 30 1 16 17
M V30 31 1 16 36
M V30 32 1 17 18
M V30 33 1 17 37
M V30 34 1 18 19
M V30 35 1 18 23
M V30 36 1 19 20
M V30 37 1 19 38
M V30 38 1 20 21
M V30 39 1 21 22
M V30 40 1 21 40
M V30 41 1 22 23
M V30 42 1 22 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -1,392.475392 | -68.974884 |
a5be0bfaa1235c32c0888e58ec6dc1a1debaec6b19c8e4c20b4f201103f2377b | [H]C1C([H])C([H])C2C(C1[H])C([H])C([H])C([H])C2C([H])([H])C1NC(SC([H])([H])C(O)C([H])([H])[H])NC(O)C1C([H])([H])[H] | [XYZ]
41
H17 C19 S1 N2 O2
C 3.386 0.009 4.447
C 2.439 0.722 5.357
O 2.731 0.873 6.532
C 1.064 1.234 4.960
S -0.170 0.164 4.246
C 0.495 -0.083 2.524
N 1.659 0.608 2.377
C 2.226 0.600 1.177
O 3.292 1.122 0.912
C 1.505 0.024 0.086
C 2.041 0.210 -1.265
C 0.489 -0.916 0.365
C -0.057 -1.918 -0.572
C -1.093 -1.016 -1.340
C -2.191 -0.622 -0.628
C -3.266 0.024 -1.243
C -3.080 0.636 -2.446
C -1.898 0.422 -3.238
C -1.809 1.036 -4.546
C -0.674 0.778 -5.251
C 0.238 -0.202 -4.774
C 0.113 -0.856 -3.606
C -0.958 -0.550 -2.709
N 0.007 -0.926 1.707
H 2.932 -0.821 3.883
H 3.994 0.663 3.875
H 4.168 -0.438 5.076
H 1.058 2.110 4.316
H 0.597 1.609 5.888
H 2.491 1.191 -1.462
H 2.758 -0.589 -1.475
H 1.300 0.196 -2.033
H -0.529 -2.747 -0.062
H 0.552 -2.411 -1.282
H -2.229 -0.890 0.428
H -4.224 0.184 -0.736
H -3.935 1.170 -2.903
H -2.742 1.424 -5.097
H -0.439 1.332 -6.210
H 0.906 -0.662 -5.416
H 0.751 -1.693 -3.264[\XYZ] | [V2000]
ChemNLP 3D
41 43 0 0 0 0 0 0 0 0999 V2000
3.3864 0.0089 4.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4390 0.7217 5.3568 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7312 0.8726 6.5324 O 0 0 0 0 0 1 0 0 0 0 0 0
1.0645 1.2340 4.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1696 0.1641 4.2464 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4949 -0.0834 2.5239 C 0 0 0 0 0 3 0 0 0 0 0 0
1.6592 0.6079 2.3769 N 0 0 0 0 0 2 0 0 0 0 0 0
2.2261 0.5995 1.1765 C 0 0 0 0 0 3 0 0 0 0 0 0
3.2923 1.1221 0.9117 O 0 0 0 0 0 1 0 0 0 0 0 0
1.5048 0.0236 0.0860 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0411 0.2104 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 -0.9163 0.3653 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.0573 -1.9180 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0934 -1.0157 -1.3400 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.1912 -0.6221 -0.6275 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.2658 0.0242 -1.2431 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.0799 0.6363 -2.4460 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.8982 0.4223 -3.2381 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.8094 1.0359 -4.5462 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.6741 0.7784 -5.2507 C 0 0 0 0 0 3 0 0 0 0 0 0
0.2378 -0.2016 -4.7738 C 0 0 0 0 0 3 0 0 0 0 0 0
0.1132 -0.8560 -3.6060 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9582 -0.5499 -2.7094 C 0 0 0 0 0 3 0 0 0 0 0 0
0.0072 -0.9256 1.7070 N 0 0 0 0 0 2 0 0 0 0 0 0
2.9321 -0.8213 3.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9942 0.6634 3.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1683 -0.4382 5.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0582 2.1096 4.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5966 1.6093 5.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4906 1.1910 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7576 -0.5887 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2998 0.1965 -2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5289 -2.7473 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5517 -2.4106 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2286 -0.8899 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2239 0.1840 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9346 1.1697 -2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 1.4241 -5.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4385 1.3318 -6.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9055 -0.6621 -5.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7514 -1.6931 -3.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 28 1 0
4 29 1 0
5 6 1 0
6 7 1 0
6 24 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
11 30 1 0
11 31 1 0
11 32 1 0
12 13 1 0
12 24 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 43 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.386363 0.008917 4.447037 0
M V30 2 C 2.438997 0.721698 5.356837 0 VAL=3
M V30 3 O 2.731209 0.872633 6.532384 0 VAL=1
M V30 4 C 1.064473 1.234041 4.959574 0
M V30 5 S -0.169639 0.164095 4.246443 0
M V30 6 C 0.494942 -0.083398 2.523892 0 VAL=3
M V30 7 N 1.659216 0.607896 2.376925 0 VAL=2
M V30 8 C 2.226086 0.599514 1.176531 0 VAL=3
M V30 9 O 3.292273 1.122066 0.911698 0 VAL=1
M V30 10 C 1.504826 0.023637 0.085976 0 VAL=3
M V30 11 C 2.041069 0.210432 -1.264879 0
M V30 12 C 0.488634 -0.916332 0.365292 0 VAL=3
M V30 13 C -0.057278 -1.918039 -0.571655 0
M V30 14 C -1.093395 -1.015734 -1.340008 0 VAL=3
M V30 15 C -2.191190 -0.622139 -0.627543 0 VAL=3
M V30 16 C -3.265759 0.024231 -1.243135 0 VAL=3
M V30 17 C -3.079930 0.636291 -2.446000 0 VAL=3
M V30 18 C -1.898194 0.422307 -3.238149 0 VAL=3
M V30 19 C -1.809442 1.035852 -4.546160 0 VAL=3
M V30 20 C -0.674111 0.778368 -5.250740 0 VAL=3
M V30 21 C 0.237772 -0.201557 -4.773750 0 VAL=3
M V30 22 C 0.113178 -0.855968 -3.606025 0 VAL=3
M V30 23 C -0.958208 -0.549893 -2.709355 0 VAL=3
M V30 24 N 0.007188 -0.925592 1.706955 0 VAL=2
M V30 25 H 2.932108 -0.821315 3.883486 0
M V30 26 H 3.994206 0.663395 3.875112 0
M V30 27 H 4.168293 -0.438172 5.075722 0
M V30 28 H 1.058178 2.109612 4.315547 0
M V30 29 H 0.596648 1.609312 5.887618 0
M V30 30 H 2.490575 1.190975 -1.462133 0
M V30 31 H 2.757574 -0.588744 -1.474998 0
M V30 32 H 1.299821 0.196492 -2.033120 0
M V30 33 H -0.528853 -2.747261 -0.061629 0
M V30 34 H 0.551745 -2.410608 -1.282423 0
M V30 35 H -2.228576 -0.889935 0.428124 0
M V30 36 H -4.223896 0.183986 -0.735893 0
M V30 37 H -3.934553 1.169703 -2.902899 0
M V30 38 H -2.742345 1.424116 -5.097388 0
M V30 39 H -0.438511 1.331834 -6.209651 0
M V30 40 H 0.905516 -0.662117 -5.416238 0
M V30 41 H 0.751387 -1.693102 -3.264136 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 26
M V30 4 1 1 27
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 28
M V30 9 1 4 29
M V30 10 1 5 6
M V30 11 1 6 7
M V30 12 1 6 24
M V30 13 1 7 8
M V30 14 1 8 9
M V30 15 1 8 10
M V30 16 1 10 11
M V30 17 1 10 12
M V30 18 1 11 30
M V30 19 1 11 31
M V30 20 1 11 32
M V30 21 1 12 13
M V30 22 1 12 24
M V30 23 1 13 14
M V30 24 1 13 33
M V30 25 1 13 34
M V30 26 1 14 15
M V30 27 1 14 23
M V30 28 1 15 16
M V30 29 1 15 35
M V30 30 1 16 17
M V30 31 1 16 36
M V30 32 1 17 18
M V30 33 1 17 37
M V30 34 1 18 19
M V30 35 1 18 23
M V30 36 1 19 20
M V30 37 1 19 38
M V30 38 1 20 21
M V30 39 1 20 39
M V30 40 1 21 22
M V30 41 1 21 40
M V30 42 1 22 23
M V30 43 1 22 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -1,392.499148 | -69.001043 |
421a67ec2232713ef412787d4cf467cc72d7a37b65e25efe12c446a3f9ac6c43 | [H]C1C([H])C([H])C2C(C1[H])C([H])C([H])C([H])C2C([H])([H])C1NC(SC([H])([H])C(O)C([H])([H])[H])NC(O)C1C([H])([H])[H] | [XYZ]
41
H17 C19 S1 N2 O2
C 3.122 0.034 5.122
C 2.002 0.764 5.810
O 1.961 1.080 6.955
C 0.870 1.174 4.916
S 0.011 -0.317 3.991
C 0.785 -0.230 2.445
N 1.742 0.657 2.300
C 2.525 0.732 1.104
O 3.534 1.468 1.022
C 1.911 -0.019 -0.008
C 2.711 0.101 -1.270
C 0.876 -0.899 0.193
C 0.077 -1.771 -0.809
C -0.929 -0.737 -1.410
C -1.869 -0.278 -0.556
C -2.786 0.718 -0.864
C -2.950 1.112 -2.200
C -2.116 0.507 -3.213
C -2.367 0.635 -4.629
C -1.485 0.103 -5.519
C -0.387 -0.610 -5.049
C -0.219 -0.908 -3.718
C -1.096 -0.363 -2.761
N 0.322 -0.988 1.426
H 2.963 -1.023 4.996
H 3.259 0.384 4.127
H 4.029 0.297 5.696
H 1.286 1.721 4.112
H 0.039 1.651 5.483
H 3.708 0.541 -1.153
H 2.889 -0.897 -1.772
H 2.219 0.692 -2.009
H -0.429 -2.530 -0.251
H 0.686 -2.279 -1.597
H -1.838 -0.573 0.494
H -3.344 1.182 -0.071
H -3.650 1.933 -2.496
H -3.286 0.985 -5.040
H -1.560 0.282 -6.610
H 0.473 -0.848 -5.725
H 0.578 -1.531 -3.383[\XYZ] | [V2000]
ChemNLP 3D
41 43 0 0 0 0 0 0 0 0999 V2000
3.1219 0.0342 5.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0018 0.7641 5.8096 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9609 1.0801 6.9553 O 0 0 0 0 0 1 0 0 0 0 0 0
0.8701 1.1740 4.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0112 -0.3170 3.9908 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7847 -0.2301 2.4448 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7422 0.6568 2.3004 N 0 0 0 0 0 2 0 0 0 0 0 0
2.5254 0.7319 1.1041 C 0 0 0 0 0 3 0 0 0 0 0 0
3.5342 1.4678 1.0219 O 0 0 0 0 0 1 0 0 0 0 0 0
1.9112 -0.0188 -0.0085 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7105 0.1006 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8762 -0.8993 0.1930 C 0 0 0 0 0 3 0 0 0 0 0 0
0.0774 -1.7710 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9292 -0.7366 -1.4101 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.8690 -0.2783 -0.5562 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.7861 0.7180 -0.8643 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9502 1.1125 -2.2002 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.1160 0.5071 -3.2129 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.3668 0.6352 -4.6292 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.4846 0.1030 -5.5195 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3874 -0.6102 -5.0493 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2193 -0.9083 -3.7181 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.0964 -0.3628 -2.7607 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3224 -0.9877 1.4256 N 0 0 0 0 0 2 0 0 0 0 0 0
2.9626 -1.0231 4.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 0.3843 4.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0294 0.2974 5.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2861 1.7210 4.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0394 1.6505 5.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7082 0.5409 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8889 -0.8970 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2187 0.6923 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4288 -2.5304 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6863 -2.2786 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8377 -0.5733 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3438 1.1817 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6495 1.9325 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2857 0.9854 -5.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5603 0.2823 -6.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4727 -0.8478 -5.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5781 -1.5306 -3.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 28 1 0
4 29 1 0
5 6 1 0
6 7 1 0
6 24 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
11 30 1 0
11 31 1 0
11 32 1 0
12 13 1 0
12 24 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 43 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.121913 0.034219 5.121786 0
M V30 2 C 2.001765 0.764085 5.809554 0 VAL=3
M V30 3 O 1.960874 1.080070 6.955319 0 VAL=1
M V30 4 C 0.870094 1.174030 4.915816 0
M V30 5 S 0.011201 -0.317033 3.990756 0
M V30 6 C 0.784700 -0.230081 2.444765 0 VAL=3
M V30 7 N 1.742177 0.656807 2.300427 0 VAL=2
M V30 8 C 2.525447 0.731850 1.104108 0 VAL=3
M V30 9 O 3.534188 1.467799 1.021899 0 VAL=1
M V30 10 C 1.911155 -0.018831 -0.008458 0 VAL=3
M V30 11 C 2.710504 0.100627 -1.270450 0
M V30 12 C 0.876203 -0.899330 0.192998 0 VAL=3
M V30 13 C 0.077369 -1.771004 -0.809220 0
M V30 14 C -0.929197 -0.736598 -1.410124 0 VAL=3
M V30 15 C -1.868991 -0.278322 -0.556199 0 VAL=3
M V30 16 C -2.786111 0.717972 -0.864326 0 VAL=3
M V30 17 C -2.950227 1.112472 -2.200225 0 VAL=3
M V30 18 C -2.116012 0.507109 -3.212937 0 VAL=3
M V30 19 C -2.366777 0.635173 -4.629172 0 VAL=3
M V30 20 C -1.484605 0.102982 -5.519451 0 VAL=3
M V30 21 C -0.387445 -0.610246 -5.049285 0 VAL=3
M V30 22 C -0.219315 -0.908302 -3.718086 0 VAL=3
M V30 23 C -1.096401 -0.362809 -2.760685 0 VAL=3
M V30 24 N 0.322364 -0.987652 1.425560 0 VAL=2
M V30 25 H 2.962577 -1.023071 4.995957 0
M V30 26 H 3.259467 0.384338 4.127099 0
M V30 27 H 4.029376 0.297383 5.695881 0
M V30 28 H 1.286100 1.720982 4.111935 0
M V30 29 H 0.039367 1.650510 5.482758 0
M V30 30 H 3.708153 0.540940 -1.153303 0
M V30 31 H 2.888904 -0.896966 -1.771501 0
M V30 32 H 2.218734 0.692270 -2.008743 0
M V30 33 H -0.428826 -2.530355 -0.251394 0
M V30 34 H 0.686268 -2.278591 -1.596808 0
M V30 35 H -1.837657 -0.573267 0.494224 0
M V30 36 H -3.343823 1.181708 -0.071097 0
M V30 37 H -3.649548 1.932505 -2.496042 0
M V30 38 H -3.285678 0.985377 -5.039776 0
M V30 39 H -1.560254 0.282306 -6.609998 0
M V30 40 H 0.472672 -0.847844 -5.724620 0
M V30 41 H 0.578120 -1.530643 -3.382996 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 26
M V30 4 1 1 27
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 28
M V30 9 1 4 29
M V30 10 1 5 6
M V30 11 1 6 7
M V30 12 1 6 24
M V30 13 1 7 8
M V30 14 1 8 9
M V30 15 1 8 10
M V30 16 1 10 11
M V30 17 1 10 12
M V30 18 1 11 30
M V30 19 1 11 31
M V30 20 1 11 32
M V30 21 1 12 13
M V30 22 1 12 24
M V30 23 1 13 14
M V30 24 1 13 33
M V30 25 1 13 34
M V30 26 1 14 15
M V30 27 1 14 23
M V30 28 1 15 16
M V30 29 1 15 35
M V30 30 1 16 17
M V30 31 1 16 36
M V30 32 1 17 18
M V30 33 1 17 37
M V30 34 1 18 19
M V30 35 1 18 23
M V30 36 1 19 20
M V30 37 1 19 38
M V30 38 1 20 21
M V30 39 1 20 39
M V30 40 1 21 22
M V30 41 1 21 40
M V30 42 1 22 23
M V30 43 1 22 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -1,392.536768 | -69.037797 |
50703d5acbfee110a9d8302611ad68908fc767144115d064d9826fc036c95e7c | [H].[H].[H]C([H])C1C(O)NC(SC([H])([H])C(O)C([H])[H])NC1C([H])([H])C1C([H])C([H])C([H])C2C([H])C([H])C([H])C([H])C21 | [XYZ]
41
H17 C19 S1 N2 O2
C 3.390 0.302 4.406
C 2.281 0.628 5.502
O 2.453 0.358 6.770
C 0.829 1.171 5.021
S 0.039 -0.238 4.235
C 0.719 -0.066 2.589
N 1.676 0.823 2.357
C 2.194 0.902 1.135
O 3.190 1.623 0.902
C 1.714 -0.027 0.091
C 2.393 0.097 -1.262
C 0.623 -0.833 0.409
C -0.140 -1.696 -0.552
C -1.153 -0.858 -1.347
C -2.143 -0.229 -0.551
C -3.120 0.581 -1.155
C -2.983 1.040 -2.457
C -1.980 0.475 -3.283
C -1.733 0.864 -4.694
C -0.830 0.313 -5.494
C -0.016 -0.804 -4.908
C -0.182 -1.245 -3.624
C -1.076 -0.504 -2.730
N 0.068 -0.812 1.698
H 3.086 -0.588 3.714
H 3.621 1.244 3.686
H 4.348 0.076 4.972
H 0.888 2.009 4.201
H 0.138 1.592 5.842
H 3.469 0.497 -0.972
H 2.577 -0.893 -1.680
H 1.847 0.831 -1.990
H -0.740 -2.435 -0.004
H 0.528 -2.320 -1.234
H -2.191 -0.514 0.498
H -4.046 0.822 -0.576
H -3.632 1.888 -2.916
H -2.467 1.663 -5.033
H -0.641 0.619 -6.545
H 0.685 -1.306 -5.640
H 0.447 -2.049 -3.240[\XYZ] | [V2000]
ChemNLP 3D
41 41 0 0 0 0 0 0 0 0999 V2000
3.3899 0.3025 4.4056 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2811 0.6285 5.5022 C 0 0 0 0 0 3 0 0 0 0 0 0
2.4528 0.3582 6.7695 O 0 0 0 0 0 1 0 0 0 0 0 0
0.8294 1.1706 5.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 -0.2376 4.2353 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7191 -0.0662 2.5889 C 0 0 0 0 0 3 0 0 0 0 0 0
1.6757 0.8230 2.3574 N 0 0 0 0 0 2 0 0 0 0 0 0
2.1941 0.9021 1.1350 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1898 1.6232 0.9017 O 0 0 0 0 0 1 0 0 0 0 0 0
1.7139 -0.0266 0.0905 C 0 0 0 0 0 3 0 0 0 0 0 0
2.3927 0.0968 -1.2618 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6225 -0.8334 0.4090 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1401 -1.6959 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1527 -0.8581 -1.3468 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.1426 -0.2293 -0.5514 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.1200 0.5808 -1.1552 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9832 1.0403 -2.4566 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.9802 0.4748 -3.2832 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.7334 0.8643 -4.6939 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.8305 0.3132 -5.4943 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.0165 -0.8038 -4.9080 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1819 -1.2448 -3.6237 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.0759 -0.5036 -2.7299 C 0 0 0 0 0 3 0 0 0 0 0 0
0.0681 -0.8117 1.6978 N 0 0 0 0 0 2 0 0 0 0 0 0
3.0860 -0.5882 3.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6215 1.2441 3.6859 H 0 0 0 0 0 15 0 0 0 0 0 0
4.3476 0.0758 4.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8880 2.0094 4.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1382 1.5924 5.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4693 0.4969 -0.9717 H 0 0 0 0 0 15 0 0 0 0 0 0
2.5770 -0.8931 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8472 0.8307 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7399 -2.4348 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5276 -2.3203 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1908 -0.5143 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0456 0.8218 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6317 1.8880 -2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4667 1.6634 -5.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6406 0.6191 -6.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6854 -1.3065 -5.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4468 -2.0488 -3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 27 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 28 1 0
4 29 1 0
5 6 1 0
6 7 1 0
6 24 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
11 31 1 0
11 32 1 0
12 13 1 0
12 24 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.389902 0.302475 4.405604 0 VAL=3
M V30 2 C 2.281054 0.628481 5.502222 0 VAL=3
M V30 3 O 2.452770 0.358162 6.769532 0 VAL=1
M V30 4 C 0.829367 1.170624 5.020754 0
M V30 5 S 0.039161 -0.237565 4.235275 0
M V30 6 C 0.719063 -0.066186 2.588861 0 VAL=3
M V30 7 N 1.675714 0.822957 2.357393 0 VAL=2
M V30 8 C 2.194131 0.902068 1.135023 0 VAL=3
M V30 9 O 3.189812 1.623188 0.901692 0 VAL=1
M V30 10 C 1.713899 -0.026623 0.090501 0 VAL=3
M V30 11 C 2.392657 0.096801 -1.261849 0 VAL=3
M V30 12 C 0.622537 -0.833386 0.409033 0 VAL=3
M V30 13 C -0.140126 -1.695932 -0.551900 0
M V30 14 C -1.152747 -0.858078 -1.346755 0 VAL=3
M V30 15 C -2.142553 -0.229286 -0.551350 0 VAL=3
M V30 16 C -3.119968 0.580778 -1.155247 0 VAL=3
M V30 17 C -2.983150 1.040316 -2.456604 0 VAL=3
M V30 18 C -1.980160 0.474839 -3.283160 0 VAL=3
M V30 19 C -1.733396 0.864282 -4.693879 0 VAL=3
M V30 20 C -0.830479 0.313221 -5.494273 0 VAL=3
M V30 21 C -0.016498 -0.803811 -4.908012 0 VAL=3
M V30 22 C -0.181939 -1.244820 -3.623696 0 VAL=3
M V30 23 C -1.075853 -0.503604 -2.729949 0 VAL=3
M V30 24 N 0.068095 -0.811657 1.697827 0 VAL=2
M V30 25 H 3.086014 -0.588155 3.714315 0
M V30 26 H 3.621457 1.244083 3.685876 0 VAL=-1
M V30 27 H 4.347608 0.075753 4.972245 0
M V30 28 H 0.888008 2.009415 4.201235 0
M V30 29 H 0.138190 1.592402 5.841536 0
M V30 30 H 3.469332 0.496875 -0.971653 0 VAL=-1
M V30 31 H 2.577003 -0.893114 -1.679701 0
M V30 32 H 1.847167 0.830700 -1.990079 0
M V30 33 H -0.739870 -2.434840 -0.004083 0
M V30 34 H 0.527554 -2.320291 -1.234016 0
M V30 35 H -2.190803 -0.514269 0.498251 0
M V30 36 H -4.045632 0.821850 -0.575509 0
M V30 37 H -3.631723 1.887955 -2.915504 0
M V30 38 H -2.466716 1.663426 -5.032657 0
M V30 39 H -0.640619 0.619100 -6.545500 0
M V30 40 H 0.685435 -1.306499 -5.639709 0
M V30 41 H 0.446781 -2.048789 -3.239906 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 27
M V30 4 1 2 3
M V30 5 1 2 4
M V30 6 1 4 5
M V30 7 1 4 28
M V30 8 1 4 29
M V30 9 1 5 6
M V30 10 1 6 7
M V30 11 1 6 24
M V30 12 1 7 8
M V30 13 1 8 9
M V30 14 1 8 10
M V30 15 1 10 11
M V30 16 1 10 12
M V30 17 1 11 31
M V30 18 1 11 32
M V30 19 1 12 13
M V30 20 1 12 24
M V30 21 1 13 14
M V30 22 1 13 33
M V30 23 1 13 34
M V30 24 1 14 15
M V30 25 1 14 23
M V30 26 1 15 16
M V30 27 1 15 35
M V30 28 1 16 17
M V30 29 1 16 36
M V30 30 1 17 18
M V30 31 1 17 37
M V30 32 1 18 19
M V30 33 1 18 23
M V30 34 1 19 20
M V30 35 1 19 38
M V30 36 1 20 21
M V30 37 1 20 39
M V30 38 1 21 22
M V30 39 1 21 40
M V30 40 1 22 23
M V30 41 1 22 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -1,392.496831 | -68.994584 |
d01bea4a325b769542009e4e13b89496b1170cce55e3523424651064554b8bb7 | [H]C1C([H])C([H])C2C(C1[H])C([H])C([H])C([H])C2C([H])([H])C1NC(SC([H])([H])C(O)C([H])([H])[H])NC(O)C1C([H])([H])[H] | [XYZ]
41
H17 C19 S1 N2 O2
C 3.078 -0.087 4.987
C 1.989 0.677 5.697
O 2.013 0.870 6.893
C 0.877 1.245 4.841
S -0.053 -0.060 3.979
C 0.808 -0.072 2.426
N 1.893 0.649 2.320
C 2.597 0.680 1.131
O 3.644 1.315 1.029
C 1.989 -0.074 0.034
C 2.675 -0.028 -1.314
C 0.846 -0.795 0.287
C 0.133 -1.623 -0.786
C -1.001 -0.811 -1.369
C -2.002 -0.396 -0.507
C -3.082 0.390 -0.947
C -3.165 0.799 -2.249
C -2.162 0.388 -3.169
C -2.246 0.771 -4.537
C -1.309 0.347 -5.440
C -0.230 -0.432 -5.011
C -0.120 -0.833 -3.702
C -1.069 -0.422 -2.739
N 0.233 -0.827 1.490
H 2.678 -1.062 4.670
H 3.363 0.439 4.077
H 3.934 -0.268 5.647
H 1.293 1.915 4.071
H 0.155 1.799 5.461
H 3.499 0.707 -1.284
H 3.085 -1.018 -1.592
H 1.977 0.295 -2.095
H -0.298 -2.528 -0.321
H 0.829 -1.953 -1.554
H -1.967 -0.711 0.545
H -3.857 0.678 -0.248
H -3.983 1.416 -2.616
H -3.104 1.379 -4.848
H -1.368 0.638 -6.491
H 0.502 -0.756 -5.741
H 0.716 -1.448 -3.413[\XYZ] | [V2000]
ChemNLP 3D
41 43 0 0 0 0 0 0 0 0999 V2000
3.0782 -0.0870 4.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 0.6772 5.6966 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0133 0.8704 6.8928 O 0 0 0 0 0 1 0 0 0 0 0 0
0.8770 1.2446 4.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0531 -0.0598 3.9785 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8079 -0.0722 2.4257 C 0 0 0 0 0 3 0 0 0 0 0 0
1.8933 0.6485 2.3201 N 0 0 0 0 0 2 0 0 0 0 0 0
2.5967 0.6797 1.1311 C 0 0 0 0 0 3 0 0 0 0 0 0
3.6441 1.3149 1.0292 O 0 0 0 0 0 1 0 0 0 0 0 0
1.9894 -0.0743 0.0343 C 0 0 0 0 0 3 0 0 0 0 0 0
2.6750 -0.0277 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8455 -0.7952 0.2866 C 0 0 0 0 0 3 0 0 0 0 0 0
0.1330 -1.6231 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 -0.8113 -1.3690 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.0018 -0.3962 -0.5070 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.0822 0.3903 -0.9471 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.1654 0.7993 -2.2490 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.1621 0.3876 -3.1689 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.2458 0.7708 -4.5365 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.3094 0.3472 -5.4402 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2303 -0.4323 -5.0110 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1200 -0.8333 -3.7015 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.0688 -0.4221 -2.7391 C 0 0 0 0 0 3 0 0 0 0 0 0
0.2335 -0.8266 1.4902 N 0 0 0 0 0 2 0 0 0 0 0 0
2.6776 -1.0623 4.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3634 0.4393 4.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9341 -0.2678 5.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2932 1.9145 4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1546 1.7991 5.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 0.7074 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0855 -1.0184 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9767 0.2949 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2977 -2.5276 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8287 -1.9528 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9673 -0.7106 0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8566 0.6782 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9833 1.4161 -2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 1.3793 -4.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3683 0.6379 -6.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5024 -0.7559 -5.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7157 -1.4481 -3.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 28 1 0
4 29 1 0
5 6 1 0
6 7 1 0
6 24 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
11 30 1 0
11 31 1 0
11 32 1 0
12 13 1 0
12 24 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 43 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.078214 -0.087015 4.986961 0
M V30 2 C 1.988870 0.677208 5.696624 0 VAL=3
M V30 3 O 2.013308 0.870369 6.892751 0 VAL=1
M V30 4 C 0.876983 1.244626 4.840922 0
M V30 5 S -0.053112 -0.059827 3.978531 0
M V30 6 C 0.807884 -0.072174 2.425713 0 VAL=3
M V30 7 N 1.893297 0.648545 2.320093 0 VAL=2
M V30 8 C 2.596710 0.679711 1.131119 0 VAL=3
M V30 9 O 3.644148 1.314893 1.029175 0 VAL=1
M V30 10 C 1.989381 -0.074270 0.034297 0 VAL=3
M V30 11 C 2.675016 -0.027727 -1.313980 0
M V30 12 C 0.845519 -0.795170 0.286606 0 VAL=3
M V30 13 C 0.133023 -1.623136 -0.785853 0
M V30 14 C -1.001136 -0.811340 -1.368958 0 VAL=3
M V30 15 C -2.001819 -0.396174 -0.507017 0 VAL=3
M V30 16 C -3.082158 0.390284 -0.947126 0 VAL=3
M V30 17 C -3.165358 0.799303 -2.249020 0 VAL=3
M V30 18 C -2.162091 0.387595 -3.168864 0 VAL=3
M V30 19 C -2.245756 0.770752 -4.536527 0 VAL=3
M V30 20 C -1.309407 0.347208 -5.440217 0 VAL=3
M V30 21 C -0.230344 -0.432252 -5.011033 0 VAL=3
M V30 22 C -0.119960 -0.833260 -3.701513 0 VAL=3
M V30 23 C -1.068842 -0.422088 -2.739134 0 VAL=3
M V30 24 N 0.233467 -0.826553 1.490242 0 VAL=2
M V30 25 H 2.677642 -1.062316 4.669988 0
M V30 26 H 3.363369 0.439269 4.076997 0
M V30 27 H 3.934098 -0.267755 5.646523 0
M V30 28 H 1.293194 1.914516 4.071490 0
M V30 29 H 0.154580 1.799055 5.461110 0
M V30 30 H 3.499027 0.707415 -1.283553 0
M V30 31 H 3.085471 -1.018366 -1.592494 0
M V30 32 H 1.976723 0.294874 -2.094821 0
M V30 33 H -0.297733 -2.527552 -0.321279 0
M V30 34 H 0.828704 -1.952759 -1.553651 0
M V30 35 H -1.967315 -0.710553 0.545465 0
M V30 36 H -3.856568 0.678176 -0.247884 0
M V30 37 H -3.983267 1.416075 -2.615530 0
M V30 38 H -3.103993 1.379340 -4.848150 0
M V30 39 H -1.368324 0.637948 -6.491128 0
M V30 40 H 0.502392 -0.755895 -5.741107 0
M V30 41 H 0.715736 -1.448130 -3.412619 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 26
M V30 4 1 1 27
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 28
M V30 9 1 4 29
M V30 10 1 5 6
M V30 11 1 6 7
M V30 12 1 6 24
M V30 13 1 7 8
M V30 14 1 8 9
M V30 15 1 8 10
M V30 16 1 10 11
M V30 17 1 10 12
M V30 18 1 11 30
M V30 19 1 11 31
M V30 20 1 11 32
M V30 21 1 12 13
M V30 22 1 12 24
M V30 23 1 13 14
M V30 24 1 13 33
M V30 25 1 13 34
M V30 26 1 14 15
M V30 27 1 14 23
M V30 28 1 15 16
M V30 29 1 15 35
M V30 30 1 16 17
M V30 31 1 16 36
M V30 32 1 17 18
M V30 33 1 17 37
M V30 34 1 18 19
M V30 35 1 18 23
M V30 36 1 19 20
M V30 37 1 19 38
M V30 38 1 20 21
M V30 39 1 20 39
M V30 40 1 21 22
M V30 41 1 21 40
M V30 42 1 22 23
M V30 43 1 22 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -1,392.598258 | -69.089615 |
8eb21532e358a0ccf041a3810720a6eae240ce8a18d36a3a3c07070f3f2833db | [H]C1C([H])C([H])C2C(C1[H])C([H])C([H])C([H])C2C([H])([H])C1NC(SC([H])([H])C(O)C([H])([H])[H])NC(O)C1C([H])([H])[H] | [XYZ]
41
H17 C19 S1 N2 O2
C 3.109 -0.452 4.613
C 2.130 0.188 5.662
O 2.329 0.130 6.858
C 0.989 1.098 5.141
S -0.173 0.143 4.005
C 0.594 0.221 2.408
N 1.600 1.069 2.242
C 2.328 1.094 1.080
O 3.263 1.865 0.822
C 1.900 0.110 0.056
C 2.763 0.003 -1.255
C 0.817 -0.679 0.338
C 0.165 -1.607 -0.628
C -0.983 -0.798 -1.298
C -1.937 -0.183 -0.473
C -2.982 0.591 -0.933
C -3.025 0.932 -2.308
C -2.020 0.380 -3.183
C -1.956 0.706 -4.527
C -1.165 0.027 -5.423
C -0.292 -1.025 -5.020
C -0.157 -1.233 -3.673
C -0.987 -0.505 -2.713
N 0.166 -0.621 1.531
H 2.651 -1.518 4.554
H 3.136 0.121 3.641
H 4.130 -0.534 5.040
H 1.468 1.892 4.488
H 0.347 1.561 5.990
H 3.676 0.575 -1.115
H 3.157 -1.065 -1.366
H 2.204 0.372 -2.164
H -0.326 -2.380 -0.058
H 0.755 -2.114 -1.371
H -1.757 -0.207 0.624
H -3.730 0.891 -0.254
H -3.792 1.553 -2.679
H -2.665 1.573 -4.790
H -1.059 0.408 -6.450
H 0.422 -1.558 -5.750
H 0.561 -2.032 -3.318[\XYZ] | [V2000]
ChemNLP 3D
41 43 0 0 0 0 0 0 0 0999 V2000
3.1086 -0.4519 4.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1295 0.1879 5.6624 C 0 0 0 0 0 3 0 0 0 0 0 0
2.3292 0.1301 6.8579 O 0 0 0 0 0 1 0 0 0 0 0 0
0.9888 1.0982 5.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1731 0.1429 4.0053 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 0.2211 2.4077 C 0 0 0 0 0 3 0 0 0 0 0 0
1.5998 1.0695 2.2419 N 0 0 0 0 0 2 0 0 0 0 0 0
2.3282 1.0945 1.0802 C 0 0 0 0 0 3 0 0 0 0 0 0
3.2628 1.8653 0.8216 O 0 0 0 0 0 1 0 0 0 0 0 0
1.9001 0.1101 0.0556 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7627 0.0030 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8171 -0.6788 0.3384 C 0 0 0 0 0 3 0 0 0 0 0 0
0.1649 -1.6075 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 -0.7980 -1.2978 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.9374 -0.1826 -0.4728 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9822 0.5911 -0.9335 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.0248 0.9323 -2.3082 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.0200 0.3800 -3.1829 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.9565 0.7064 -4.5270 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.1649 0.0272 -5.4227 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2924 -1.0250 -5.0198 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1567 -1.2328 -3.6728 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9872 -0.5054 -2.7133 C 0 0 0 0 0 3 0 0 0 0 0 0
0.1661 -0.6210 1.5315 N 0 0 0 0 0 2 0 0 0 0 0 0
2.6510 -1.5182 4.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1360 0.1209 3.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1304 -0.5338 5.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 1.8925 4.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3471 1.5611 5.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6763 0.5751 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1565 -1.0650 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2039 0.3718 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3257 -2.3801 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7547 -2.1144 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7565 -0.2072 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7299 0.8912 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7920 1.5525 -2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6647 1.5732 -4.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0586 0.4075 -6.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4218 -1.5583 -5.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5614 -2.0319 -3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 25 1 0
1 26 1 0
1 27 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 28 1 0
4 29 1 0
5 6 1 0
6 7 1 0
6 24 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
11 30 1 0
11 31 1 0
11 32 1 0
12 13 1 0
12 24 1 0
13 14 1 0
13 33 1 0
13 34 1 0
14 15 1 0
14 23 1 0
15 16 1 0
15 35 1 0
16 17 1 0
16 36 1 0
17 18 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 43 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.108612 -0.451873 4.612839 0
M V30 2 C 2.129530 0.187894 5.662418 0 VAL=3
M V30 3 O 2.329206 0.130126 6.857876 0 VAL=1
M V30 4 C 0.988833 1.098237 5.140888 0
M V30 5 S -0.173068 0.142932 4.005337 0
M V30 6 C 0.593605 0.221079 2.407686 0 VAL=3
M V30 7 N 1.599796 1.069450 2.241895 0 VAL=2
M V30 8 C 2.328177 1.094494 1.080242 0 VAL=3
M V30 9 O 3.262774 1.865320 0.821588 0 VAL=1
M V30 10 C 1.900149 0.110083 0.055608 0 VAL=3
M V30 11 C 2.762719 0.002985 -1.255117 0
M V30 12 C 0.817098 -0.678775 0.338433 0 VAL=3
M V30 13 C 0.164943 -1.607464 -0.627967 0
M V30 14 C -0.983352 -0.798012 -1.297761 0 VAL=3
M V30 15 C -1.937371 -0.182628 -0.472760 0 VAL=3
M V30 16 C -2.982223 0.591090 -0.933451 0 VAL=3
M V30 17 C -3.024821 0.932267 -2.308206 0 VAL=3
M V30 18 C -2.019958 0.380044 -3.182934 0 VAL=3
M V30 19 C -1.956500 0.706409 -4.527001 0 VAL=3
M V30 20 C -1.164936 0.027192 -5.422672 0 VAL=3
M V30 21 C -0.292426 -1.025014 -5.019811 0 VAL=3
M V30 22 C -0.156724 -1.232812 -3.672793 0 VAL=3
M V30 23 C -0.987195 -0.505425 -2.713335 0 VAL=3
M V30 24 N 0.166103 -0.621025 1.531493 0 VAL=2
M V30 25 H 2.650975 -1.518157 4.554224 0
M V30 26 H 3.136020 0.120916 3.640798 0
M V30 27 H 4.130423 -0.533777 5.040479 0
M V30 28 H 1.468323 1.892493 4.488045 0
M V30 29 H 0.347109 1.561104 5.989985 0
M V30 30 H 3.676316 0.575073 -1.114575 0
M V30 31 H 3.156504 -1.064956 -1.365735 0
M V30 32 H 2.203938 0.371821 -2.164312 0
M V30 33 H -0.325710 -2.380149 -0.058368 0
M V30 34 H 0.754732 -2.114381 -1.371113 0
M V30 35 H -1.756529 -0.207191 0.623802 0
M V30 36 H -3.729895 0.891178 -0.254156 0
M V30 37 H -3.792019 1.552527 -2.679210 0
M V30 38 H -2.664681 1.573186 -4.790033 0
M V30 39 H -1.058633 0.407520 -6.450002 0
M V30 40 H 0.421810 -1.558257 -5.749891 0
M V30 41 H 0.561407 -2.031864 -3.317506 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 25
M V30 3 1 1 26
M V30 4 1 1 27
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 28
M V30 9 1 4 29
M V30 10 1 5 6
M V30 11 1 6 7
M V30 12 1 6 24
M V30 13 1 7 8
M V30 14 1 8 9
M V30 15 1 8 10
M V30 16 1 10 11
M V30 17 1 10 12
M V30 18 1 11 30
M V30 19 1 11 31
M V30 20 1 11 32
M V30 21 1 12 13
M V30 22 1 12 24
M V30 23 1 13 14
M V30 24 1 13 33
M V30 25 1 13 34
M V30 26 1 14 15
M V30 27 1 14 23
M V30 28 1 15 16
M V30 29 1 15 35
M V30 30 1 16 17
M V30 31 1 16 36
M V30 32 1 17 18
M V30 33 1 17 37
M V30 34 1 18 19
M V30 35 1 18 23
M V30 36 1 19 20
M V30 37 1 19 38
M V30 38 1 20 21
M V30 39 1 20 39
M V30 40 1 21 22
M V30 41 1 21 40
M V30 42 1 22 23
M V30 43 1 22 41
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -1,392.53502 | -69.031297 |
acd70d8ea50779ea62ecffc740617551674c511bca5134d3f1304bd3e7a868ba | [H]OC1NC(C([H])([H])[H])C(C([H])([H])C([H])([H])[H])C([H])C1C(CCC1([H])C([H])([H])C1([H])[H])(OC([H])([H])[H])C(F)(F)F | [XYZ]
40
H18 C16 N1 O2 F3
C -3.675 1.990 1.504
C -3.865 0.898 0.445
C -2.623 0.050 0.321
C -1.610 0.445 -0.551
C -0.443 -0.295 -0.655
C 0.703 0.038 -1.611
C 1.979 0.049 -0.875
C 3.007 0.101 -0.251
C 4.214 0.142 0.525
C 4.167 -0.320 1.957
C 4.314 1.134 1.654
O 0.649 -0.912 -2.645
C 1.736 -0.974 -3.553
C 0.546 1.467 -2.218
F -0.484 1.561 -3.061
F 1.643 1.830 -2.895
F 0.367 2.384 -1.255
C -0.354 -1.445 0.140
O 0.739 -2.228 0.103
N -1.311 -1.826 0.972
C -2.427 -1.105 1.077
C -3.444 -1.632 2.049
H -3.474 1.546 2.480
H -2.836 2.632 1.236
H -4.575 2.601 1.577
H -4.726 0.278 0.713
H -4.081 1.371 -0.518
H -1.753 1.337 -1.149
H 5.122 -0.064 -0.035
H 5.027 -0.859 2.337
H 3.215 -0.667 2.341
H 3.463 1.780 1.832
H 5.275 1.603 1.821
H 1.727 -0.127 -4.249
H 1.608 -1.902 -4.115
H 2.696 -0.999 -3.025
H 0.583 -2.980 0.695
H -4.377 -1.872 1.537
H -3.059 -2.535 2.521
H -3.661 -0.894 2.822[\XYZ] | [V2000]
ChemNLP 3D
40 41 0 0 0 0 0 0 0 0999 V2000
-3.6752 1.9898 1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8655 0.8977 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6233 0.0497 0.3207 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.6104 0.4450 -0.5513 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4434 -0.2950 -0.6547 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7028 0.0384 -1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 0.0492 -0.8750 C 0 0 0 0 0 2 0 0 0 0 0 0
3.0070 0.1005 -0.2510 C 0 0 0 0 0 2 0 0 0 0 0 0
4.2136 0.1425 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1670 -0.3200 1.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3136 1.1338 1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6489 -0.9117 -2.6449 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7360 -0.9745 -3.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5460 1.4673 -2.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4844 1.5611 -3.0606 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6431 1.8305 -2.8954 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3673 2.3836 -1.2546 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3542 -1.4454 0.1397 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7393 -2.2285 0.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3106 -1.8263 0.9724 N 0 0 0 0 0 2 0 0 0 0 0 0
-2.4267 -1.1047 1.0765 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.4439 -1.6321 2.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4741 1.5464 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8358 2.6320 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5750 2.6006 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7260 0.2780 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0812 1.3705 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7532 1.3365 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1220 -0.0645 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0266 -0.8587 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2153 -0.6665 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4631 1.7803 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2754 1.6027 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7268 -0.1271 -4.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 -1.9018 -4.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6961 -0.9988 -3.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5830 -2.9802 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3773 -1.8725 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0591 -2.5350 2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6608 -0.8941 2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
1 25 1 0
2 3 1 0
2 26 1 0
2 27 1 0
3 4 1 0
3 21 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 18 1 0
6 7 1 0
6 12 1 0
6 14 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 29 1 0
10 11 1 0
10 30 1 0
10 31 1 0
11 32 1 0
11 33 1 0
12 13 1 0
13 34 1 0
13 35 1 0
13 36 1 0
14 15 1 0
14 16 1 0
14 17 1 0
18 19 1 0
18 20 1 0
19 37 1 0
20 21 1 0
21 22 1 0
22 38 1 0
22 39 1 0
22 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C -3.675179 1.989838 1.504342 0
M V30 2 C -3.865487 0.897670 0.445257 0
M V30 3 C -2.623307 0.049690 0.320706 0 VAL=3
M V30 4 C -1.610432 0.444961 -0.551251 0 VAL=3
M V30 5 C -0.443384 -0.294979 -0.654732 0 VAL=3
M V30 6 C 0.702766 0.038399 -1.610662 0
M V30 7 C 1.979015 0.049242 -0.874970 0 VAL=2
M V30 8 C 3.006960 0.100543 -0.251044 0 VAL=2
M V30 9 C 4.213571 0.142496 0.524761 0
M V30 10 C 4.166978 -0.320009 1.957307 0
M V30 11 C 4.313568 1.133815 1.653803 0
M V30 12 O 0.648945 -0.911676 -2.644915 0
M V30 13 C 1.735962 -0.974472 -3.553465 0
M V30 14 C 0.545963 1.467344 -2.217563 0
M V30 15 F -0.484426 1.561144 -3.060574 0
M V30 16 F 1.643076 1.830487 -2.895432 0
M V30 17 F 0.367342 2.383555 -1.254558 0
M V30 18 C -0.354181 -1.445360 0.139686 0 VAL=3
M V30 19 O 0.739282 -2.228460 0.102567 0
M V30 20 N -1.310597 -1.826293 0.972399 0 VAL=2
M V30 21 C -2.426694 -1.104713 1.076510 0 VAL=3
M V30 22 C -3.443923 -1.632083 2.048688 0
M V30 23 H -3.474054 1.546438 2.480014 0
M V30 24 H -2.835836 2.631958 1.236379 0
M V30 25 H -4.575014 2.600573 1.576942 0
M V30 26 H -4.725964 0.278019 0.713240 0
M V30 27 H -4.081248 1.370519 -0.517895 0
M V30 28 H -1.753159 1.336541 -1.148983 0
M V30 29 H 5.121998 -0.064457 -0.035152 0
M V30 30 H 5.026582 -0.858699 2.336805 0
M V30 31 H 3.215265 -0.666541 2.341453 0
M V30 32 H 3.463095 1.780310 1.832467 0
M V30 33 H 5.275440 1.602737 1.821403 0
M V30 34 H 1.726781 -0.127050 -4.248560 0
M V30 35 H 1.608448 -1.901840 -4.114625 0
M V30 36 H 2.696067 -0.998768 -3.024951 0
M V30 37 H 0.582956 -2.980211 0.695087 0
M V30 38 H -4.377259 -1.872466 1.537077 0
M V30 39 H -3.059111 -2.535003 2.520633 0
M V30 40 H -3.660807 -0.894131 2.821810 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 1 25
M V30 5 1 2 3
M V30 6 1 2 26
M V30 7 1 2 27
M V30 8 1 3 4
M V30 9 1 3 21
M V30 10 1 4 5
M V30 11 1 4 28
M V30 12 1 5 6
M V30 13 1 5 18
M V30 14 1 6 7
M V30 15 1 6 12
M V30 16 1 6 14
M V30 17 1 7 8
M V30 18 1 8 9
M V30 19 1 9 10
M V30 20 1 9 11
M V30 21 1 9 29
M V30 22 1 10 11
M V30 23 1 10 30
M V30 24 1 10 31
M V30 25 1 11 32
M V30 26 1 11 33
M V30 27 1 12 13
M V30 28 1 13 34
M V30 29 1 13 35
M V30 30 1 13 36
M V30 31 1 14 15
M V30 32 1 14 16
M V30 33 1 14 17
M V30 34 1 18 19
M V30 35 1 18 20
M V30 36 1 19 37
M V30 37 1 20 21
M V30 38 1 21 22
M V30 39 1 22 38
M V30 40 1 22 39
M V30 41 1 22 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,125.326505 | -71.507575 |
215034e464e4994f324af11dbecaf3a1d8ffc83b7ee17089554fcf28c590ca5b | [H]OC1NC(C([H])([H])[H])C(C([H])([H])C([H])([H])[H])C([H])C1C(CCC1([H])C([H])([H])C1([H])[H])(OC([H])([H])[H])C(F)(F)F | [XYZ]
40
H18 C16 N1 O2 F3
C -3.402 1.531 2.112
C -3.847 1.026 0.696
C -2.658 0.068 0.272
C -1.681 0.283 -0.723
C -0.471 -0.463 -0.891
C 0.735 -0.188 -1.839
C 1.948 -0.508 -1.154
C 2.845 -0.056 -0.472
C 3.718 0.659 0.332
C 4.303 0.112 1.523
C 3.142 1.075 1.734
O 0.321 -0.862 -3.036
C 1.353 -1.144 -3.952
C 0.886 1.344 -2.175
F 0.566 1.776 -3.389
F 2.182 1.691 -2.078
F 0.142 2.156 -1.312
C -0.265 -1.248 0.311
O 0.862 -1.945 0.447
N -1.269 -1.558 1.166
C -2.507 -1.062 1.081
C -3.565 -1.462 2.160
H -4.139 2.201 2.571
H -3.240 0.621 2.711
H -2.454 2.009 2.036
H -4.818 0.581 0.556
H -3.873 1.978 0.093
H -1.849 1.002 -1.533
H 4.227 1.529 -0.129
H 5.348 0.274 1.815
H 4.062 -0.983 1.644
H 2.173 0.660 2.022
H 3.360 2.109 2.165
H 1.893 -0.277 -4.345
H 0.882 -1.744 -4.748
H 2.113 -1.841 -3.563
H 0.998 -2.398 1.287
H -4.601 -1.087 2.033
H -3.667 -2.554 2.190
H -3.179 -1.142 3.177[\XYZ] | [V2000]
ChemNLP 3D
40 41 0 0 0 0 0 0 0 0999 V2000
-3.4017 1.5310 2.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8469 1.0258 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6583 0.0683 0.2721 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.6814 0.2834 -0.7232 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4714 -0.4633 -0.8911 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7355 -0.1881 -1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9482 -0.5084 -1.1538 C 0 0 0 0 0 2 0 0 0 0 0 0
2.8453 -0.0557 -0.4720 C 0 0 0 0 0 2 0 0 0 0 0 0
3.7184 0.6588 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3031 0.1123 1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1418 1.0746 1.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3214 -0.8621 -3.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3533 -1.1443 -3.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8861 1.3441 -2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5659 1.7765 -3.3891 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1824 1.6914 -2.0777 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1418 2.1557 -1.3122 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2649 -1.2476 0.3105 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8624 -1.9446 0.4467 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2693 -1.5580 1.1656 N 0 0 0 0 0 2 0 0 0 0 0 0
-2.5070 -1.0620 1.0812 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.5650 -1.4617 2.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1391 2.2008 2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2400 0.6207 2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4541 2.0089 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8176 0.5808 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8733 1.9776 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8487 1.0016 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2272 1.5286 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3480 0.2743 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0620 -0.9828 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 0.6598 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3603 2.1094 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8934 -0.2769 -4.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8824 -1.7440 -4.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1132 -1.8410 -3.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9985 -2.3979 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6010 -1.0871 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6670 -2.5538 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 -1.1415 3.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
1 25 1 0
2 3 1 0
2 26 1 0
2 27 1 0
3 4 1 0
3 21 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 18 1 0
6 7 1 0
6 12 1 0
6 14 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 29 1 0
10 11 1 0
10 30 1 0
10 31 1 0
11 32 1 0
11 33 1 0
12 13 1 0
13 34 1 0
13 35 1 0
13 36 1 0
14 15 1 0
14 16 1 0
14 17 1 0
18 19 1 0
18 20 1 0
19 37 1 0
20 21 1 0
21 22 1 0
22 38 1 0
22 39 1 0
22 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C -3.401653 1.531036 2.111792 0
M V30 2 C -3.846862 1.025772 0.695781 0
M V30 3 C -2.658308 0.068336 0.272056 0 VAL=3
M V30 4 C -1.681380 0.283415 -0.723199 0 VAL=3
M V30 5 C -0.471391 -0.463320 -0.891128 0 VAL=3
M V30 6 C 0.735468 -0.188066 -1.839016 0
M V30 7 C 1.948185 -0.508414 -1.153817 0 VAL=2
M V30 8 C 2.845302 -0.055702 -0.472017 0 VAL=2
M V30 9 C 3.718398 0.658782 0.332395 0
M V30 10 C 4.303121 0.112316 1.523339 0
M V30 11 C 3.141784 1.074618 1.733608 0
M V30 12 O 0.321416 -0.862093 -3.036085 0
M V30 13 C 1.353317 -1.144260 -3.951792 0
M V30 14 C 0.886093 1.344083 -2.174723 0
M V30 15 F 0.565899 1.776484 -3.389115 0
M V30 16 F 2.182364 1.691410 -2.077680 0
M V30 17 F 0.141839 2.155658 -1.312190 0
M V30 18 C -0.264925 -1.247603 0.310526 0 VAL=3
M V30 19 O 0.862363 -1.944627 0.446657 0
M V30 20 N -1.269349 -1.557995 1.165566 0 VAL=2
M V30 21 C -2.506961 -1.061962 1.081240 0 VAL=3
M V30 22 C -3.565046 -1.461691 2.159930 0
M V30 23 H -4.139101 2.200839 2.570503 0
M V30 24 H -3.240043 0.620706 2.711491 0
M V30 25 H -2.454114 2.008855 2.036496 0
M V30 26 H -4.817567 0.580771 0.556132 0
M V30 27 H -3.873338 1.977589 0.093415 0
M V30 28 H -1.848703 1.001604 -1.533151 0
M V30 29 H 4.227226 1.528589 -0.128800 0
M V30 30 H 5.348018 0.274309 1.814655 0
M V30 31 H 4.061975 -0.982794 1.643672 0
M V30 32 H 2.172652 0.659787 2.021629 0
M V30 33 H 3.360269 2.109445 2.164704 0
M V30 34 H 1.893425 -0.276892 -4.345116 0
M V30 35 H 0.882386 -1.743991 -4.748417 0
M V30 36 H 2.113246 -1.840990 -3.563194 0
M V30 37 H 0.998463 -2.397889 1.287490 0
M V30 38 H -4.600978 -1.087077 2.032905 0
M V30 39 H -3.666984 -2.553816 2.189566 0
M V30 40 H -3.179342 -1.141538 3.177141 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 1 25
M V30 5 1 2 3
M V30 6 1 2 26
M V30 7 1 2 27
M V30 8 1 3 4
M V30 9 1 3 21
M V30 10 1 4 5
M V30 11 1 4 28
M V30 12 1 5 6
M V30 13 1 5 18
M V30 14 1 6 7
M V30 15 1 6 12
M V30 16 1 6 14
M V30 17 1 7 8
M V30 18 1 8 9
M V30 19 1 9 10
M V30 20 1 9 11
M V30 21 1 9 29
M V30 22 1 10 11
M V30 23 1 10 30
M V30 24 1 10 31
M V30 25 1 11 32
M V30 26 1 11 33
M V30 27 1 12 13
M V30 28 1 13 34
M V30 29 1 13 35
M V30 30 1 13 36
M V30 31 1 14 15
M V30 32 1 14 16
M V30 33 1 14 17
M V30 34 1 18 19
M V30 35 1 18 20
M V30 36 1 19 37
M V30 37 1 20 21
M V30 38 1 21 22
M V30 39 1 22 38
M V30 40 1 22 39
M V30 41 1 22 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,125.196235 | -71.401578 |
0f19efc317deb4c9a1106a75bf0b0080324009d54746d2074224a1fbe00397d9 | [H]OC1NC(C([H])([H])[H])C(C([H])([H])C([H])([H])[H])C([H])C1C(CCC1([H])C([H])([H])C1([H])[H])(OC([H])([H])[H])C(F)(F)F | [XYZ]
40
H18 C16 N1 O2 F3
C -3.574 2.197 0.823
C -3.730 0.721 0.360
C -2.373 -0.080 0.352
C -1.449 0.103 -0.672
C -0.205 -0.454 -0.767
C 0.777 -0.022 -1.928
C 2.157 -0.161 -1.491
C 2.904 0.036 -0.571
C 3.619 0.056 0.623
C 2.978 -0.068 2.024
C 3.157 1.246 1.403
O 0.366 -0.513 -3.143
C 1.000 -1.726 -3.507
C 0.702 1.608 -2.068
F -0.475 2.145 -2.414
F 1.725 2.169 -2.788
F 1.038 2.172 -0.831
C -0.050 -1.487 0.178
O 1.001 -2.375 0.218
N -0.936 -1.772 1.142
C -2.026 -1.088 1.290
C -2.807 -1.667 2.412
H -4.272 2.658 1.545
H -2.637 2.229 1.280
H -3.572 2.931 0.016
H -4.506 0.187 0.957
H -4.120 0.920 -0.642
H -1.843 0.764 -1.422
H 4.671 -0.030 0.541
H 3.608 -0.393 2.753
H 2.017 -0.489 2.239
H 2.212 1.684 1.101
H 3.888 1.997 1.713
H 2.035 -1.540 -3.337
H 0.773 -1.951 -4.592
H 0.528 -2.491 -2.964
H 0.805 -3.041 0.928
H -3.407 -2.550 2.065
H -2.160 -1.977 3.198
H -3.506 -0.968 2.816[\XYZ] | [V2000]
ChemNLP 3D
40 41 0 0 0 0 0 0 0 0999 V2000
-3.5740 2.1969 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7297 0.7211 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3728 -0.0795 0.3524 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.4488 0.1028 -0.6723 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2054 -0.4538 -0.7670 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7774 -0.0220 -1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1569 -0.1611 -1.4908 C 0 0 0 0 0 2 0 0 0 0 0 0
2.9044 0.0360 -0.5710 C 0 0 0 0 0 2 0 0 0 0 0 0
3.6189 0.0558 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9779 -0.0685 2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1571 1.2455 1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3663 -0.5132 -3.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9997 -1.7264 -3.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 1.6082 -2.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4750 2.1453 -2.4143 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7248 2.1692 -2.7877 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0384 2.1717 -0.8315 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0496 -1.4871 0.1782 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0014 -2.3745 0.2178 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -1.7724 1.1418 N 0 0 0 0 0 2 0 0 0 0 0 0
-2.0259 -1.0883 1.2896 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8068 -1.6673 2.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2718 2.6585 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6366 2.2288 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 2.9314 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5061 0.1869 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1201 0.9204 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8431 0.7638 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6714 -0.0302 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6077 -0.3933 2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0175 -0.4887 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2118 1.6836 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8878 1.9968 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0355 -1.5399 -3.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 -1.9508 -4.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5280 -2.4914 -2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8050 -3.0405 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4066 -2.5499 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1605 -1.9772 3.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5058 -0.9679 2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
1 25 1 0
2 3 1 0
2 26 1 0
2 27 1 0
3 4 1 0
3 21 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 18 1 0
6 7 1 0
6 12 1 0
6 14 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 29 1 0
10 11 1 0
10 30 1 0
10 31 1 0
11 32 1 0
11 33 1 0
12 13 1 0
13 34 1 0
13 35 1 0
13 36 1 0
14 15 1 0
14 16 1 0
14 17 1 0
18 19 1 0
18 20 1 0
19 37 1 0
20 21 1 0
21 22 1 0
22 38 1 0
22 39 1 0
22 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C -3.573963 2.196925 0.822864 0
M V30 2 C -3.729712 0.721064 0.360233 0
M V30 3 C -2.372817 -0.079510 0.352372 0 VAL=3
M V30 4 C -1.448792 0.102785 -0.672331 0 VAL=3
M V30 5 C -0.205446 -0.453846 -0.766972 0 VAL=3
M V30 6 C 0.777367 -0.022001 -1.927649 0
M V30 7 C 2.156888 -0.161080 -1.490776 0 VAL=2
M V30 8 C 2.904395 0.036006 -0.570994 0 VAL=2
M V30 9 C 3.618909 0.055822 0.622523 0
M V30 10 C 2.977899 -0.068482 2.024366 0
M V30 11 C 3.157128 1.245538 1.402572 0
M V30 12 O 0.366284 -0.513170 -3.142650 0
M V30 13 C 0.999718 -1.726441 -3.507453 0
M V30 14 C 0.702227 1.608165 -2.068255 0
M V30 15 F -0.475021 2.145255 -2.414255 0
M V30 16 F 1.724805 2.169239 -2.787662 0
M V30 17 F 1.038394 2.171664 -0.831450 0
M V30 18 C -0.049647 -1.487080 0.178181 0 VAL=3
M V30 19 O 1.001384 -2.374501 0.217846 0
M V30 20 N -0.935542 -1.772424 1.141784 0 VAL=2
M V30 21 C -2.025860 -1.088320 1.289599 0 VAL=3
M V30 22 C -2.806826 -1.667267 2.411552 0
M V30 23 H -4.271850 2.658464 1.545414 0
M V30 24 H -2.636636 2.228760 1.280308 0
M V30 25 H -3.571720 2.931381 0.015799 0
M V30 26 H -4.506096 0.186920 0.956680 0
M V30 27 H -4.120062 0.920401 -0.642452 0
M V30 28 H -1.843098 0.763835 -1.422031 0
M V30 29 H 4.671377 -0.030182 0.541393 0
M V30 30 H 3.607702 -0.393259 2.753103 0
M V30 31 H 2.017477 -0.488668 2.238999 0
M V30 32 H 2.211788 1.683635 1.100692 0
M V30 33 H 3.887761 1.996832 1.713399 0
M V30 34 H 2.035453 -1.539942 -3.336515 0
M V30 35 H 0.772905 -1.950769 -4.592259 0
M V30 36 H 0.527957 -2.491376 -2.963557 0
M V30 37 H 0.805049 -3.040520 0.927966 0
M V30 38 H -3.406562 -2.549891 2.065190 0
M V30 39 H -2.160465 -1.977160 3.198056 0
M V30 40 H -3.505801 -0.967949 2.816088 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 1 25
M V30 5 1 2 3
M V30 6 1 2 26
M V30 7 1 2 27
M V30 8 1 3 4
M V30 9 1 3 21
M V30 10 1 4 5
M V30 11 1 4 28
M V30 12 1 5 6
M V30 13 1 5 18
M V30 14 1 6 7
M V30 15 1 6 12
M V30 16 1 6 14
M V30 17 1 7 8
M V30 18 1 8 9
M V30 19 1 9 10
M V30 20 1 9 11
M V30 21 1 9 29
M V30 22 1 10 11
M V30 23 1 10 30
M V30 24 1 10 31
M V30 25 1 11 32
M V30 26 1 11 33
M V30 27 1 12 13
M V30 28 1 13 34
M V30 29 1 13 35
M V30 30 1 13 36
M V30 31 1 14 15
M V30 32 1 14 16
M V30 33 1 14 17
M V30 34 1 18 19
M V30 35 1 18 20
M V30 36 1 19 37
M V30 37 1 20 21
M V30 38 1 21 22
M V30 39 1 22 38
M V30 40 1 22 39
M V30 41 1 22 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,125.223341 | -71.416706 |
4400aadad18fea42a312babede7e3bc162f625138c33fbebbeb84ff3fe6423dd | [H]OC1NC(C([H])([H])[H])C(C([H])([H])C([H])([H])[H])C([H])C1C(CCC1([H])C([H])([H])C1([H])[H])(OC([H])([H])[H])C(F)(F)F | [XYZ]
40
H18 C16 N1 O2 F3
C -3.065 2.033 0.821
C -3.713 0.868 0.159
C -2.698 -0.191 0.068
C -1.804 -0.192 -1.057
C -0.413 -0.545 -0.804
C 0.698 0.034 -1.708
C 2.013 0.067 -1.091
C 3.028 -0.120 -0.443
C 3.979 -0.223 0.552
C 3.692 -0.653 1.900
C 4.258 0.768 1.741
O 0.655 -0.684 -2.966
C 1.925 -0.867 -3.592
C 0.315 1.511 -2.066
F -0.910 1.683 -2.647
F 1.262 2.054 -2.877
F 0.461 2.312 -0.951
C -0.153 -1.222 0.373
O 1.105 -1.529 0.766
N -1.107 -1.477 1.266
C -2.301 -0.991 1.174
C -3.313 -1.650 2.180
H -2.674 1.730 1.763
H -2.245 2.360 0.209
H -3.790 2.894 0.878
H -4.698 0.481 0.604
H -3.981 1.052 -0.897
H -1.977 0.246 -2.057
H 5.004 -0.545 0.153
H 4.166 -1.542 2.228
H 2.653 -0.622 2.169
H 3.490 1.544 1.979
H 5.310 1.019 1.829
H 2.427 0.094 -3.523
H 1.703 -1.228 -4.498
H 2.481 -1.631 -3.105
H 0.902 -2.096 1.503
H -2.820 -2.567 2.570
H -3.630 -0.959 2.952
H -4.158 -1.879 1.545[\XYZ] | [V2000]
ChemNLP 3D
40 41 0 0 0 0 0 0 0 0999 V2000
-3.0654 2.0332 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7126 0.8682 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6978 -0.1913 0.0682 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.8038 -0.1921 -1.0566 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4126 -0.5449 -0.8041 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6985 0.0344 -1.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0130 0.0674 -1.0913 C 0 0 0 0 0 2 0 0 0 0 0 0
3.0280 -0.1204 -0.4433 C 0 0 0 0 0 2 0 0 0 0 0 0
3.9791 -0.2234 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6924 -0.6532 1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2575 0.7680 1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6555 -0.6837 -2.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9254 -0.8669 -3.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3149 1.5109 -2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9098 1.6828 -2.6473 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2619 2.0539 -2.8773 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 2.3116 -0.9509 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1532 -1.2220 0.3732 C 0 0 0 0 0 3 0 0 0 0 0 0
1.1049 -1.5294 0.7663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1069 -1.4769 1.2660 N 0 0 0 0 0 2 0 0 0 0 0 0
-2.3009 -0.9906 1.1738 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.3127 -1.6501 2.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6744 1.7300 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2445 2.3598 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7897 2.8940 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6980 0.4814 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9808 1.0519 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9768 0.2457 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0043 -0.5450 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1657 -1.5418 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6526 -0.6221 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4905 1.5442 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3101 1.0186 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4269 0.0942 -3.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7025 -1.2281 -4.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4812 -1.6307 -3.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9018 -2.0956 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8204 -2.5674 2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6296 -0.9588 2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1585 -1.8791 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
1 25 1 0
2 3 1 0
2 26 1 0
2 27 1 0
3 4 1 0
3 21 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 18 1 0
6 7 1 0
6 12 1 0
6 14 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 29 1 0
10 11 1 0
10 30 1 0
10 31 1 0
11 32 1 0
11 33 1 0
12 13 1 0
13 34 1 0
13 35 1 0
13 36 1 0
14 15 1 0
14 16 1 0
14 17 1 0
18 19 1 0
18 20 1 0
19 37 1 0
20 21 1 0
21 22 1 0
22 38 1 0
22 39 1 0
22 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C -3.065381 2.033193 0.820753 0
M V30 2 C -3.712603 0.868188 0.159285 0
M V30 3 C -2.697817 -0.191322 0.068151 0 VAL=3
M V30 4 C -1.803840 -0.192096 -1.056571 0 VAL=3
M V30 5 C -0.412636 -0.544859 -0.804149 0 VAL=3
M V30 6 C 0.698475 0.034379 -1.707540 0
M V30 7 C 2.012973 0.067430 -1.091277 0 VAL=2
M V30 8 C 3.027952 -0.120443 -0.443253 0 VAL=2
M V30 9 C 3.979069 -0.223449 0.552410 0
M V30 10 C 3.692380 -0.653186 1.900486 0
M V30 11 C 4.257537 0.767960 1.740791 0
M V30 12 O 0.655486 -0.683708 -2.965971 0
M V30 13 C 1.925371 -0.866907 -3.592046 0
M V30 14 C 0.314910 1.510865 -2.066428 0
M V30 15 F -0.909772 1.682827 -2.647253 0
M V30 16 F 1.261937 2.053916 -2.877256 0
M V30 17 F 0.460979 2.311565 -0.950917 0
M V30 18 C -0.153177 -1.221961 0.373168 0 VAL=3
M V30 19 O 1.104853 -1.529355 0.766344 0
M V30 20 N -1.106885 -1.476932 1.265969 0 VAL=2
M V30 21 C -2.300861 -0.990585 1.173793 0 VAL=3
M V30 22 C -3.312715 -1.650052 2.179685 0
M V30 23 H -2.674438 1.729993 1.763046 0
M V30 24 H -2.244541 2.359842 0.209272 0
M V30 25 H -3.789713 2.893994 0.877947 0
M V30 26 H -4.697962 0.481354 0.603921 0
M V30 27 H -3.980797 1.051870 -0.896626 0
M V30 28 H -1.976763 0.245694 -2.056622 0
M V30 29 H 5.004274 -0.545043 0.152575 0
M V30 30 H 4.165668 -1.541758 2.228110 0
M V30 31 H 2.652632 -0.622115 2.168653 0
M V30 32 H 3.490487 1.544214 1.978525 0
M V30 33 H 5.310074 1.018649 1.829104 0
M V30 34 H 2.426871 0.094196 -3.523079 0
M V30 35 H 1.702536 -1.228092 -4.497831 0
M V30 36 H 2.481171 -1.630652 -3.105462 0
M V30 37 H 0.901788 -2.095634 1.503259 0
M V30 38 H -2.820397 -2.567365 2.569506 0
M V30 39 H -3.629583 -0.958796 2.952360 0
M V30 40 H -4.158484 -1.879094 1.544786 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 1 25
M V30 5 1 2 3
M V30 6 1 2 26
M V30 7 1 2 27
M V30 8 1 3 4
M V30 9 1 3 21
M V30 10 1 4 5
M V30 11 1 4 28
M V30 12 1 5 6
M V30 13 1 5 18
M V30 14 1 6 7
M V30 15 1 6 12
M V30 16 1 6 14
M V30 17 1 7 8
M V30 18 1 8 9
M V30 19 1 9 10
M V30 20 1 9 11
M V30 21 1 9 29
M V30 22 1 10 11
M V30 23 1 10 30
M V30 24 1 10 31
M V30 25 1 11 32
M V30 26 1 11 33
M V30 27 1 12 13
M V30 28 1 13 34
M V30 29 1 13 35
M V30 30 1 13 36
M V30 31 1 14 15
M V30 32 1 14 16
M V30 33 1 14 17
M V30 34 1 18 19
M V30 35 1 18 20
M V30 36 1 19 37
M V30 37 1 20 21
M V30 38 1 21 22
M V30 39 1 22 38
M V30 40 1 22 39
M V30 41 1 22 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,125.216684 | -71.412655 |
24947a9d5f8ca286c98d4f702b5c738333af19c269a9b19a85a5a86949805529 | [H].[H].[H]COC(CCC1([H])C([H])([H])C1([H])[H])(C1C(O[H])NC(C([H])([H])[H])C(C([H])([H])C([H])([H])[H])C1[H])C(F)(F)F | [XYZ]
40
H18 C16 N1 O2 F3
C -3.827 2.178 1.100
C -3.911 0.845 0.251
C -2.636 0.005 0.249
C -1.634 0.344 -0.653
C -0.457 -0.424 -0.668
C 0.730 -0.050 -1.541
C 2.000 0.061 -0.765
C 3.079 0.060 -0.241
C 4.358 0.004 0.446
C 4.166 -0.250 1.938
C 4.660 1.116 1.425
O 0.816 -0.948 -2.630
C 1.614 -0.417 -3.884
C 0.490 1.411 -2.112
F -0.476 1.492 -2.992
F 1.639 1.859 -2.656
F 0.184 2.206 -1.047
C -0.391 -1.475 0.226
O 0.665 -2.357 0.227
N -1.323 -1.802 1.081
C -2.404 -1.069 1.111
C -3.415 -1.490 2.198
H -3.522 1.855 2.083
H -3.050 2.871 0.751
H -4.788 2.668 1.187
H -4.728 0.261 0.691
H -4.183 1.112 -0.840
H -1.795 1.109 -1.408
H 5.241 -0.395 -0.137
H 4.890 -0.870 2.565
H 3.091 -0.218 2.289
H 3.940 2.005 1.452
H 5.786 1.289 1.642
H 0.899 0.454 -4.592
H 1.818 -1.402 -4.400
H 2.743 -0.021 -3.624
H 0.434 -3.138 0.800
H -4.461 -1.463 1.810
H -3.115 -2.432 2.586
H -3.348 -0.685 3.007[\XYZ] | [V2000]
ChemNLP 3D
40 39 0 0 0 0 0 0 0 0999 V2000
-3.8270 2.1780 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9112 0.8447 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6360 0.0049 0.2488 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.6342 0.3441 -0.6531 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4575 -0.4241 -0.6681 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7302 -0.0499 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 0.0608 -0.7655 C 0 0 0 0 0 2 0 0 0 0 0 0
3.0790 0.0597 -0.2411 C 0 0 0 0 0 2 0 0 0 0 0 0
4.3583 0.0041 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1660 -0.2501 1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6598 1.1156 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8162 -0.9477 -2.6299 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6142 -0.4167 -3.8844 C 0 0 0 0 0 2 0 0 0 0 0 0
0.4902 1.4111 -2.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4758 1.4916 -2.9924 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6393 1.8594 -2.6558 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1835 2.2061 -1.0469 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -1.4752 0.2255 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6649 -2.3572 0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3230 -1.8022 1.0814 N 0 0 0 0 0 2 0 0 0 0 0 0
-2.4038 -1.0694 1.1114 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.4146 -1.4897 2.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5220 1.8552 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0497 2.8705 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7876 2.6681 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7277 0.2609 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1834 1.1125 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7954 1.1089 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2413 -0.3955 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8902 -0.8704 2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0912 -0.2175 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9395 2.0051 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7862 1.2894 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8986 0.4535 -4.5922 H 0 0 0 0 0 15 0 0 0 0 0 0
1.8179 -1.4018 -4.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7433 -0.0213 -3.6243 H 0 0 0 0 0 15 0 0 0 0 0 0
0.4338 -3.1381 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4610 -1.4632 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1154 -2.4318 2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3481 -0.6845 3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
1 25 1 0
2 3 1 0
2 26 1 0
2 27 1 0
3 4 1 0
3 21 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 18 1 0
6 7 1 0
6 12 1 0
6 14 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 29 1 0
10 11 1 0
10 30 1 0
10 31 1 0
11 32 1 0
11 33 1 0
12 13 1 0
13 35 1 0
14 15 1 0
14 16 1 0
14 17 1 0
18 19 1 0
18 20 1 0
19 37 1 0
20 21 1 0
21 22 1 0
22 38 1 0
22 39 1 0
22 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 39 0 0 0
M V30 BEGIN ATOM
M V30 1 C -3.826956 2.178043 1.100221 0
M V30 2 C -3.911176 0.844696 0.250534 0
M V30 3 C -2.635972 0.004869 0.248769 0 VAL=3
M V30 4 C -1.634170 0.344056 -0.653084 0 VAL=3
M V30 5 C -0.457479 -0.424126 -0.668087 0 VAL=3
M V30 6 C 0.730202 -0.049902 -1.540852 0
M V30 7 C 2.000119 0.060789 -0.765478 0 VAL=2
M V30 8 C 3.079008 0.059714 -0.241123 0 VAL=2
M V30 9 C 4.358328 0.004084 0.445522 0
M V30 10 C 4.166018 -0.250143 1.937793 0
M V30 11 C 4.659803 1.115569 1.425043 0
M V30 12 O 0.816216 -0.947677 -2.629883 0
M V30 13 C 1.614244 -0.416745 -3.884382 0 VAL=2
M V30 14 C 0.490175 1.411057 -2.112481 0
M V30 15 F -0.475800 1.491621 -2.992380 0
M V30 16 F 1.639286 1.859392 -2.655787 0
M V30 17 F 0.183550 2.206106 -1.046891 0
M V30 18 C -0.390775 -1.475201 0.225500 0 VAL=3
M V30 19 O 0.664938 -2.357153 0.227410 0
M V30 20 N -1.323012 -1.802167 1.081428 0 VAL=2
M V30 21 C -2.403806 -1.069443 1.111447 0 VAL=3
M V30 22 C -3.414550 -1.489691 2.197565 0
M V30 23 H -3.522002 1.855182 2.082693 0
M V30 24 H -3.049698 2.870546 0.750506 0
M V30 25 H -4.787582 2.668145 1.187117 0
M V30 26 H -4.727687 0.260859 0.691407 0
M V30 27 H -4.183447 1.112500 -0.839988 0
M V30 28 H -1.795355 1.108880 -1.407733 0
M V30 29 H 5.241308 -0.395459 -0.136545 0
M V30 30 H 4.890236 -0.870446 2.565231 0
M V30 31 H 3.091159 -0.217520 2.288733 0
M V30 32 H 3.939529 2.005088 1.451887 0
M V30 33 H 5.786241 1.289404 1.642401 0
M V30 34 H 0.898552 0.453546 -4.592199 0 VAL=-1
M V30 35 H 1.817938 -1.401783 -4.400087 0
M V30 36 H 2.743326 -0.021320 -3.624275 0 VAL=-1
M V30 37 H 0.433825 -3.138053 0.800227 0
M V30 38 H -4.461037 -1.463240 1.810490 0
M V30 39 H -3.115443 -2.431816 2.586061 0
M V30 40 H -3.348063 -0.684529 3.006731 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 1 25
M V30 5 1 2 3
M V30 6 1 2 26
M V30 7 1 2 27
M V30 8 1 3 4
M V30 9 1 3 21
M V30 10 1 4 5
M V30 11 1 4 28
M V30 12 1 5 6
M V30 13 1 5 18
M V30 14 1 6 7
M V30 15 1 6 12
M V30 16 1 6 14
M V30 17 1 7 8
M V30 18 1 8 9
M V30 19 1 9 10
M V30 20 1 9 11
M V30 21 1 9 29
M V30 22 1 10 11
M V30 23 1 10 30
M V30 24 1 10 31
M V30 25 1 11 32
M V30 26 1 11 33
M V30 27 1 12 13
M V30 28 1 13 35
M V30 29 1 14 15
M V30 30 1 14 16
M V30 31 1 14 17
M V30 32 1 18 19
M V30 33 1 18 20
M V30 34 1 19 37
M V30 35 1 20 21
M V30 36 1 21 22
M V30 37 1 22 38
M V30 38 1 22 39
M V30 39 1 22 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,125.2265 | -71.418598 |
e50eb9138a04fdec0bb706e8758f67f4f157a177237a7f315768b6ebe59ae767 | [H].[H].[H].[H].[H].[H]OC1NC(C)C(C([H])C([H])[H])C([H])C1C(CCC1([H])C([H])([H])C1([H])[H])(OC([H])([H])[H])C(F)(F)F | [XYZ]
40
H18 C16 N1 O2 F3
C -3.494 2.021 1.985
C -3.646 1.194 0.684
C -2.498 0.163 0.516
C -1.442 0.628 -0.274
C -0.337 -0.188 -0.580
C 0.764 0.219 -1.542
C 1.993 0.243 -0.791
C 2.961 0.194 -0.051
C 4.181 0.104 0.709
C 4.180 -0.042 2.225
C 4.491 1.314 1.593
O 0.734 -0.918 -2.415
C 1.832 -1.348 -3.244
C 0.536 1.479 -2.394
F -0.653 1.412 -3.015
F 1.464 1.776 -3.361
F 0.444 2.534 -1.509
C -0.431 -1.506 -0.033
O 0.610 -2.396 -0.181
N -1.496 -2.052 0.632
C -2.538 -1.239 0.899
C -3.722 -2.025 1.628
H -3.526 1.325 2.890
H -2.446 2.566 2.105
H -4.202 2.845 2.010
H -4.687 0.601 0.617
H -3.554 1.867 -0.260
H -1.478 1.703 -0.588
H 5.039 -0.343 0.147
H 5.035 -0.628 2.546
H 3.217 -0.288 2.686
H 3.797 2.183 1.761
H 5.493 1.694 1.433
H 1.763 -0.788 -4.244
H 1.829 -2.499 -3.408
H 2.728 -1.147 -2.552
H 0.222 -3.324 0.156
H -4.757 -1.732 0.998
H -3.549 -3.245 1.618
H -3.612 -1.627 2.816[\XYZ] | [V2000]
ChemNLP 3D
40 36 0 0 0 0 0 0 0 0999 V2000
-3.4940 2.0214 1.9848 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.6462 1.1945 0.6836 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.4982 0.1628 0.5164 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.4424 0.6279 -0.2736 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3369 -0.1876 -0.5805 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7641 0.2189 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 0.2425 -0.7907 C 0 0 0 0 0 2 0 0 0 0 0 0
2.9615 0.1943 -0.0514 C 0 0 0 0 0 2 0 0 0 0 0 0
4.1815 0.1037 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1796 -0.0418 2.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4908 1.3135 1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7337 -0.9183 -2.4151 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 -1.3485 -3.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5356 1.4795 -2.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6534 1.4121 -3.0148 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 1.7761 -3.3607 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4445 2.5338 -1.5086 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4306 -1.5056 -0.0326 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6103 -2.3956 -0.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4960 -2.0517 0.6324 N 0 0 0 0 0 2 0 0 0 0 0 0
-2.5379 -1.2394 0.8993 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.7224 -2.0246 1.6277 C 0 0 0 0 0 1 0 0 0 0 0 0
-3.5260 1.3249 2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4463 2.5658 2.1045 H 0 0 0 0 0 15 0 0 0 0 0 0
-4.2025 2.8453 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6865 0.6011 0.6175 H 0 0 0 0 0 15 0 0 0 0 0 0
-3.5544 1.8673 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4776 1.7033 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0386 -0.3426 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0349 -0.6284 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2167 -0.2884 2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7966 2.1825 1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4926 1.6943 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 -0.7884 -4.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8292 -2.4991 -3.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 -1.1471 -2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2219 -3.3235 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7565 -1.7322 0.9977 H 0 0 0 0 0 15 0 0 0 0 0 0
-3.5489 -3.2451 1.6184 H 0 0 0 0 0 15 0 0 0 0 0 0
-3.6117 -1.6266 2.8162 H 0 0 0 0 0 15 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 25 1 0
2 3 1 0
2 27 1 0
3 4 1 0
3 21 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 18 1 0
6 7 1 0
6 12 1 0
6 14 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 29 1 0
10 11 1 0
10 30 1 0
10 31 1 0
11 32 1 0
11 33 1 0
12 13 1 0
13 34 1 0
13 35 1 0
13 36 1 0
14 15 1 0
14 16 1 0
14 17 1 0
18 19 1 0
18 20 1 0
19 37 1 0
20 21 1 0
21 22 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 36 0 0 0
M V30 BEGIN ATOM
M V30 1 C -3.493989 2.021448 1.984841 0 VAL=3
M V30 2 C -3.646193 1.194468 0.683638 0 VAL=3
M V30 3 C -2.498243 0.162796 0.516362 0 VAL=3
M V30 4 C -1.442446 0.627891 -0.273580 0 VAL=3
M V30 5 C -0.336855 -0.187561 -0.580468 0 VAL=3
M V30 6 C 0.764128 0.218943 -1.541574 0
M V30 7 C 1.992949 0.242548 -0.790675 0 VAL=2
M V30 8 C 2.961494 0.194306 -0.051405 0 VAL=2
M V30 9 C 4.181454 0.103676 0.708939 0
M V30 10 C 4.179555 -0.041833 2.225181 0
M V30 11 C 4.490773 1.313517 1.593184 0
M V30 12 O 0.733714 -0.918305 -2.415071 0
M V30 13 C 1.832339 -1.348474 -3.244367 0
M V30 14 C 0.535611 1.479484 -2.394213 0
M V30 15 F -0.653401 1.412129 -3.014799 0
M V30 16 F 1.464495 1.776123 -3.360706 0
M V30 17 F 0.444466 2.533833 -1.508562 0
M V30 18 C -0.430583 -1.505560 -0.032648 0 VAL=3
M V30 19 O 0.610316 -2.395561 -0.180609 0
M V30 20 N -1.496013 -2.051662 0.632432 0 VAL=2
M V30 21 C -2.537910 -1.239367 0.899321 0 VAL=3
M V30 22 C -3.722421 -2.024625 1.627699 0 VAL=1
M V30 23 H -3.526004 1.324947 2.889551 0
M V30 24 H -2.446256 2.565841 2.104536 0 VAL=-1
M V30 25 H -4.202464 2.845251 2.009532 0
M V30 26 H -4.686506 0.601104 0.617498 0 VAL=-1
M V30 27 H -3.554404 1.867316 -0.260314 0
M V30 28 H -1.477584 1.703275 -0.588321 0
M V30 29 H 5.038598 -0.342624 0.147161 0
M V30 30 H 5.034939 -0.628377 2.546011 0
M V30 31 H 3.216744 -0.288405 2.685671 0
M V30 32 H 3.796646 2.182515 1.761318 0
M V30 33 H 5.492633 1.694277 1.433191 0
M V30 34 H 1.762913 -0.788375 -4.244142 0
M V30 35 H 1.829234 -2.499138 -3.407690 0
M V30 36 H 2.727796 -1.147070 -2.552498 0
M V30 37 H 0.221872 -3.323531 0.155782 0
M V30 38 H -4.756529 -1.732154 0.997743 0 VAL=-1
M V30 39 H -3.548871 -3.245127 1.618370 0 VAL=-1
M V30 40 H -3.611675 -1.626608 2.816219 0 VAL=-1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 25
M V30 4 1 2 3
M V30 5 1 2 27
M V30 6 1 3 4
M V30 7 1 3 21
M V30 8 1 4 5
M V30 9 1 4 28
M V30 10 1 5 6
M V30 11 1 5 18
M V30 12 1 6 7
M V30 13 1 6 12
M V30 14 1 6 14
M V30 15 1 7 8
M V30 16 1 8 9
M V30 17 1 9 10
M V30 18 1 9 11
M V30 19 1 9 29
M V30 20 1 10 11
M V30 21 1 10 30
M V30 22 1 10 31
M V30 23 1 11 32
M V30 24 1 11 33
M V30 25 1 12 13
M V30 26 1 13 34
M V30 27 1 13 35
M V30 28 1 13 36
M V30 29 1 14 15
M V30 30 1 14 16
M V30 31 1 14 17
M V30 32 1 18 19
M V30 33 1 18 20
M V30 34 1 19 37
M V30 35 1 20 21
M V30 36 1 21 22
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,125.198104 | -71.388008 |
a17e68193757c9a909fdc46186a73d3fb420ff4da29273c63fcdae90ff584f2f | [H].[H]OC1NC(C([H])([H])[H])C(C([H])([H])C([H])([H])[H])C([H])C1C(CCC1([H])C([H])([H])C1([H])[H])(OC([H])[H])C(F)(F)F | [XYZ]
40
H18 C16 N1 O2 F3
C -3.528 2.044 1.669
C -3.822 0.997 0.559
C -2.612 0.103 0.351
C -1.602 0.490 -0.522
C -0.437 -0.237 -0.641
C 0.711 0.046 -1.629
C 1.970 0.153 -0.863
C 3.030 0.321 -0.285
C 4.231 0.379 0.470
C 4.256 -0.504 1.776
C 4.139 1.040 1.902
O 0.715 -0.941 -2.629
C 1.952 -1.246 -3.348
C 0.514 1.437 -2.271
F -0.535 1.451 -3.114
F 1.580 1.856 -2.936
F 0.297 2.394 -1.313
C -0.411 -1.425 0.104
O 0.704 -2.200 0.033
N -1.385 -1.854 0.870
C -2.488 -1.100 1.028
C -3.437 -1.711 1.982
H -3.390 1.524 2.611
H -2.649 2.639 1.437
H -4.410 2.699 1.788
H -4.724 0.443 0.813
H -4.045 1.525 -0.394
H -1.749 1.420 -1.084
H 5.177 0.522 -0.146
H 5.180 -1.031 2.045
H 3.330 -1.094 2.048
H 3.193 1.510 2.214
H 5.017 1.671 2.202
H 2.378 -0.327 -3.959
H 1.678 -2.112 -3.997
H 2.796 -1.625 -2.650
H 0.532 -3.042 0.522
H -4.398 -1.826 1.460
H -3.021 -2.689 2.303
H -3.599 -1.081 2.893[\XYZ] | [V2000]
ChemNLP 3D
40 40 0 0 0 0 0 0 0 0999 V2000
-3.5284 2.0436 1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8223 0.9974 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6123 0.1034 0.3506 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.6022 0.4895 -0.5220 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4373 -0.2372 -0.6415 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7111 0.0463 -1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9703 0.1534 -0.8626 C 0 0 0 0 0 2 0 0 0 0 0 0
3.0298 0.3215 -0.2851 C 0 0 0 0 0 2 0 0 0 0 0 0
4.2310 0.3790 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 -0.5040 1.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1393 1.0402 1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.9409 -2.6292 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9524 -1.2463 -3.3477 C 0 0 0 0 0 3 0 0 0 0 0 0
0.5144 1.4374 -2.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5353 1.4507 -3.1143 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5805 1.8564 -2.9357 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2969 2.3940 -1.3127 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4108 -1.4252 0.1044 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7035 -2.1997 0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 -1.8543 0.8697 N 0 0 0 0 0 2 0 0 0 0 0 0
-2.4884 -1.1003 1.0285 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.4365 -1.7114 1.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3896 1.5244 2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6489 2.6386 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4096 2.6990 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7235 0.4430 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0446 1.5253 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7493 1.4197 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1768 0.5218 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1802 -1.0312 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3305 -1.0938 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1927 1.5099 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0170 1.6708 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3778 -0.3269 -3.9590 H 0 0 0 0 0 15 0 0 0 0 0 0
1.6778 -2.1124 -3.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7963 -1.6252 -2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5324 -3.0418 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3977 -1.8258 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0211 -2.6894 2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5988 -1.0812 2.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
1 25 1 0
2 3 1 0
2 26 1 0
2 27 1 0
3 4 1 0
3 21 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 18 1 0
6 7 1 0
6 12 1 0
6 14 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 29 1 0
10 11 1 0
10 30 1 0
10 31 1 0
11 32 1 0
11 33 1 0
12 13 1 0
13 35 1 0
13 36 1 0
14 15 1 0
14 16 1 0
14 17 1 0
18 19 1 0
18 20 1 0
19 37 1 0
20 21 1 0
21 22 1 0
22 38 1 0
22 39 1 0
22 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C -3.528388 2.043554 1.668527 0
M V30 2 C -3.822346 0.997399 0.559389 0
M V30 3 C -2.612309 0.103447 0.350626 0 VAL=3
M V30 4 C -1.602239 0.489538 -0.521967 0 VAL=3
M V30 5 C -0.437347 -0.237249 -0.641457 0 VAL=3
M V30 6 C 0.711074 0.046273 -1.629292 0
M V30 7 C 1.970333 0.153394 -0.862587 0 VAL=2
M V30 8 C 3.029776 0.321455 -0.285084 0 VAL=2
M V30 9 C 4.230951 0.378999 0.469876 0
M V30 10 C 4.255820 -0.504015 1.775995 0
M V30 11 C 4.139258 1.040243 1.901961 0
M V30 12 O 0.714502 -0.940878 -2.629227 0
M V30 13 C 1.952380 -1.246326 -3.347664 0 VAL=3
M V30 14 C 0.514386 1.437396 -2.271165 0
M V30 15 F -0.535270 1.450748 -3.114300 0
M V30 16 F 1.580489 1.856393 -2.935718 0
M V30 17 F 0.296871 2.393955 -1.312740 0
M V30 18 C -0.410752 -1.425235 0.104359 0 VAL=3
M V30 19 O 0.703524 -2.199721 0.033202 0
M V30 20 N -1.384934 -1.854310 0.869743 0 VAL=2
M V30 21 C -2.488356 -1.100326 1.028479 0 VAL=3
M V30 22 C -3.436505 -1.711443 1.981675 0
M V30 23 H -3.389559 1.524437 2.610775 0
M V30 24 H -2.648920 2.638600 1.437256 0
M V30 25 H -4.409559 2.699035 1.788171 0
M V30 26 H -4.723524 0.443006 0.813411 0
M V30 27 H -4.044597 1.525322 -0.394221 0
M V30 28 H -1.749321 1.419713 -1.083650 0
M V30 29 H 5.176833 0.521838 -0.145739 0
M V30 30 H 5.180192 -1.031191 2.045007 0
M V30 31 H 3.330491 -1.093833 2.048454 0
M V30 32 H 3.192711 1.509933 2.213624 0
M V30 33 H 5.017004 1.670802 2.202000 0
M V30 34 H 2.377841 -0.326905 -3.959012 0 VAL=-1
M V30 35 H 1.677777 -2.112356 -3.996726 0
M V30 36 H 2.796312 -1.625246 -2.650091 0
M V30 37 H 0.532393 -3.041802 0.521681 0
M V30 38 H -4.397680 -1.825828 1.459607 0
M V30 39 H -3.021052 -2.689379 2.302719 0
M V30 40 H -3.598803 -1.081227 2.892783 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 1 25
M V30 5 1 2 3
M V30 6 1 2 26
M V30 7 1 2 27
M V30 8 1 3 4
M V30 9 1 3 21
M V30 10 1 4 5
M V30 11 1 4 28
M V30 12 1 5 6
M V30 13 1 5 18
M V30 14 1 6 7
M V30 15 1 6 12
M V30 16 1 6 14
M V30 17 1 7 8
M V30 18 1 8 9
M V30 19 1 9 10
M V30 20 1 9 11
M V30 21 1 9 29
M V30 22 1 10 11
M V30 23 1 10 30
M V30 24 1 10 31
M V30 25 1 11 32
M V30 26 1 11 33
M V30 27 1 12 13
M V30 28 1 13 35
M V30 29 1 13 36
M V30 30 1 14 15
M V30 31 1 14 16
M V30 32 1 14 17
M V30 33 1 18 19
M V30 34 1 18 20
M V30 35 1 19 37
M V30 36 1 20 21
M V30 37 1 21 22
M V30 38 1 22 38
M V30 39 1 22 39
M V30 40 1 22 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,125.294677 | -71.477674 |
aad41a93cd8d13ab3aeff9772599027be1b5732a6c24464f41bab4cdb003b3a4 | [H]OC1NC(C([H])([H])[H])C(C([H])([H])C([H])([H])[H])C([H])C1C(CCC1([H])C([H])([H])C1([H])[H])(OC([H])([H])[H])C(F)(F)F | [XYZ]
40
H18 C16 N1 O2 F3
C 3.203 1.590 2.238
C 2.609 0.178 2.288
C 2.259 -0.306 0.903
C 1.014 -0.000 0.362
C 0.673 -0.401 -0.923
C -0.682 0.012 -1.507
C -1.695 0.098 -0.438
C -2.536 0.172 0.420
C -3.508 0.280 1.471
C -3.601 1.571 2.240
C -3.028 0.359 2.896
O -1.123 -0.775 -2.578
C -1.481 -2.112 -2.282
C -0.515 1.442 -2.104
F -1.651 1.902 -2.625
F -0.144 2.296 -1.135
F 0.421 1.487 -3.049
C 1.650 -1.100 -1.641
O 1.435 -1.527 -2.896
N 2.838 -1.397 -1.131
C 3.156 -1.014 0.104
C 4.532 -1.404 0.564
H 3.443 1.931 3.245
H 4.114 1.601 1.639
H 2.488 2.283 1.794
H 1.706 0.193 2.907
H 3.326 -0.501 2.760
H 0.297 0.560 0.954
H -4.435 -0.256 1.288
H -2.923 2.370 1.966
H -4.587 1.903 2.539
H -3.617 -0.149 3.650
H -1.959 0.330 3.069
H -2.333 -2.152 -1.591
H -0.640 -2.666 -1.847
H -1.761 -2.568 -3.232
H 2.250 -1.948 -3.212
H 5.041 -1.944 -0.234
H 4.478 -2.046 1.445
H 5.118 -0.522 0.822[\XYZ] | [V2000]
ChemNLP 3D
40 41 0 0 0 0 0 0 0 0999 V2000
3.2029 1.5903 2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6094 0.1776 2.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2591 -0.3056 0.9026 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0140 -0.0001 0.3623 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6731 -0.4006 -0.9227 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.6824 0.0120 -1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6946 0.0978 -0.4376 C 0 0 0 0 0 2 0 0 0 0 0 0
-2.5362 0.1715 0.4202 C 0 0 0 0 0 2 0 0 0 0 0 0
-3.5081 0.2802 1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6008 1.5711 2.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0284 0.3589 2.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 -0.7747 -2.5784 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4806 -2.1116 -2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5150 1.4421 -2.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6508 1.9020 -2.6250 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1444 2.2957 -1.1354 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4206 1.4871 -3.0491 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6498 -1.0997 -1.6410 C 0 0 0 0 0 3 0 0 0 0 0 0
1.4351 -1.5272 -2.8962 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8377 -1.3970 -1.1314 N 0 0 0 0 0 2 0 0 0 0 0 0
3.1563 -1.0144 0.1036 C 0 0 0 0 0 3 0 0 0 0 0 0
4.5324 -1.4044 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4425 1.9311 3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1139 1.6011 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4883 2.2831 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 0.1929 2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3257 -0.5011 2.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2971 0.5599 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4355 -0.2563 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9228 2.3698 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5873 1.9034 2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6173 -0.1490 3.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 0.3304 3.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 -2.1524 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6405 -2.6665 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7611 -2.5681 -3.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2497 -1.9481 -3.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0411 -1.9442 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4776 -2.0457 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1184 -0.5217 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
1 25 1 0
2 3 1 0
2 26 1 0
2 27 1 0
3 4 1 0
3 21 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 18 1 0
6 7 1 0
6 12 1 0
6 14 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 29 1 0
10 11 1 0
10 30 1 0
10 31 1 0
11 32 1 0
11 33 1 0
12 13 1 0
13 34 1 0
13 35 1 0
13 36 1 0
14 15 1 0
14 16 1 0
14 17 1 0
18 19 1 0
18 20 1 0
19 37 1 0
20 21 1 0
21 22 1 0
22 38 1 0
22 39 1 0
22 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.202943 1.590345 2.238188 0
M V30 2 C 2.609378 0.177606 2.288477 0
M V30 3 C 2.259129 -0.305599 0.902568 0 VAL=3
M V30 4 C 1.014016 -0.000070 0.362274 0 VAL=3
M V30 5 C 0.673055 -0.400603 -0.922666 0 VAL=3
M V30 6 C -0.682415 0.011991 -1.506694 0
M V30 7 C -1.694614 0.097814 -0.437617 0 VAL=2
M V30 8 C -2.536150 0.171510 0.420155 0 VAL=2
M V30 9 C -3.508087 0.280248 1.470714 0
M V30 10 C -3.600837 1.571071 2.240410 0
M V30 11 C -3.028437 0.358870 2.896293 0
M V30 12 O -1.123258 -0.774710 -2.578357 0
M V30 13 C -1.480599 -2.111607 -2.281685 0
M V30 14 C -0.515003 1.442093 -2.104464 0
M V30 15 F -1.650765 1.901982 -2.624955 0
M V30 16 F -0.144436 2.295725 -1.135446 0
M V30 17 F 0.420626 1.487059 -3.049056 0
M V30 18 C 1.649754 -1.099653 -1.641021 0 VAL=3
M V30 19 O 1.435084 -1.527156 -2.896216 0
M V30 20 N 2.837745 -1.396969 -1.131358 0 VAL=2
M V30 21 C 3.156273 -1.014445 0.103592 0 VAL=3
M V30 22 C 4.532417 -1.404366 0.563723 0
M V30 23 H 3.442507 1.931100 3.245410 0
M V30 24 H 4.113912 1.601130 1.639325 0
M V30 25 H 2.488259 2.283148 1.793544 0
M V30 26 H 1.706282 0.192855 2.907166 0
M V30 27 H 3.325667 -0.501092 2.760289 0
M V30 28 H 0.297055 0.559874 0.953852 0
M V30 29 H -4.435484 -0.256287 1.287778 0
M V30 30 H -2.922783 2.369847 1.966137 0
M V30 31 H -4.587322 1.903388 2.539343 0
M V30 32 H -3.617262 -0.149010 3.650264 0
M V30 33 H -1.959260 0.330402 3.069165 0
M V30 34 H -2.332728 -2.152419 -1.590736 0
M V30 35 H -0.640500 -2.666459 -1.847247 0
M V30 36 H -1.761083 -2.568099 -3.231636 0
M V30 37 H 2.249733 -1.948075 -3.211597 0
M V30 38 H 5.041129 -1.944181 -0.233657 0
M V30 39 H 4.477567 -2.045722 1.444796 0
M V30 40 H 5.118384 -0.521650 0.822192 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 1 25
M V30 5 1 2 3
M V30 6 1 2 26
M V30 7 1 2 27
M V30 8 1 3 4
M V30 9 1 3 21
M V30 10 1 4 5
M V30 11 1 4 28
M V30 12 1 5 6
M V30 13 1 5 18
M V30 14 1 6 7
M V30 15 1 6 12
M V30 16 1 6 14
M V30 17 1 7 8
M V30 18 1 8 9
M V30 19 1 9 10
M V30 20 1 9 11
M V30 21 1 9 29
M V30 22 1 10 11
M V30 23 1 10 30
M V30 24 1 10 31
M V30 25 1 11 32
M V30 26 1 11 33
M V30 27 1 12 13
M V30 28 1 13 34
M V30 29 1 13 35
M V30 30 1 13 36
M V30 31 1 14 15
M V30 32 1 14 16
M V30 33 1 14 17
M V30 34 1 18 19
M V30 35 1 18 20
M V30 36 1 19 37
M V30 37 1 20 21
M V30 38 1 21 22
M V30 39 1 22 38
M V30 40 1 22 39
M V30 41 1 22 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,125.330585 | -71.506406 |
83acb936d394357d8e4c258cdb3470bbd94056b9e2b1a5f2e38a1f3b684dc10f | [H]OC1NC(C([H])([H])[H])C(C([H])([H])C([H])([H])[H])C([H])C1C(CCC1([H])C([H])([H])C1([H])[H])(OC([H])([H])[H])C(F)(F)F | [XYZ]
40
H18 C16 N1 O2 F3
C 3.903 1.384 1.965
C 3.086 0.115 2.174
C 2.430 -0.336 0.902
C 1.143 -0.181 0.525
C 0.697 -0.482 -0.773
C -0.750 -0.105 -1.321
C -1.890 0.420 -0.327
C -2.839 0.497 0.438
C -4.092 0.405 1.136
C -4.104 1.616 2.193
C -4.149 0.182 2.622
O -1.254 -1.056 -2.171
C -1.350 -2.274 -1.472
C -0.401 1.274 -2.017
F -1.469 1.771 -2.666
F 0.114 2.105 -1.042
F 0.591 1.428 -2.961
C 1.639 -0.912 -1.740
O 1.469 -1.095 -3.066
N 2.883 -1.058 -1.344
C 3.240 -0.884 -0.097
C 4.600 -1.378 0.182
H 3.183 2.182 2.146
H 4.787 1.320 2.516
H 4.094 1.527 0.893
H 2.305 0.590 2.854
H 3.539 -0.560 2.849
H 0.347 0.276 1.103
H -4.927 0.301 0.529
H -3.145 2.070 2.311
H -4.957 2.253 2.416
H -5.134 -0.167 2.979
H -3.119 -0.077 2.979
H -1.925 -2.137 -0.562
H -0.379 -2.676 -1.177
H -1.787 -3.106 -2.037
H 2.170 -0.683 -3.586
H 4.709 -1.800 1.135
H 5.326 -0.513 0.238
H 4.865 -2.032 -0.690[\XYZ] | [V2000]
ChemNLP 3D
40 41 0 0 0 0 0 0 0 0999 V2000
3.9026 1.3839 1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0864 0.1147 2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4298 -0.3356 0.9018 C 0 0 0 0 0 3 0 0 0 0 0 0
1.1433 -0.1808 0.5254 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6974 -0.4823 -0.7732 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7496 -0.1054 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8904 0.4204 -0.3269 C 0 0 0 0 0 2 0 0 0 0 0 0
-2.8394 0.4972 0.4377 C 0 0 0 0 0 2 0 0 0 0 0 0
-4.0916 0.4053 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1040 1.6159 2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1493 0.1815 2.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2536 -1.0558 -2.1707 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3501 -2.2736 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4009 1.2741 -2.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4686 1.7714 -2.6662 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1136 2.1055 -1.0416 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5914 1.4279 -2.9612 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6394 -0.9122 -1.7396 C 0 0 0 0 0 3 0 0 0 0 0 0
1.4693 -1.0946 -3.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8828 -1.0585 -1.3436 N 0 0 0 0 0 2 0 0 0 0 0 0
3.2404 -0.8845 -0.0975 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6004 -1.3779 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1835 2.1816 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7874 1.3201 2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0939 1.5275 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3054 0.5903 2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5387 -0.5600 2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3467 0.2755 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9274 0.3008 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 2.0696 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9573 2.2527 2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1339 -0.1672 2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1188 -0.0765 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9248 -2.1372 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3795 -2.6759 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7870 -3.1057 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1697 -0.6831 -3.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7090 -1.7997 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3257 -0.5134 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8652 -2.0325 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
1 25 1 0
2 3 1 0
2 26 1 0
2 27 1 0
3 4 1 0
3 21 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 18 1 0
6 7 1 0
6 12 1 0
6 14 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 29 1 0
10 11 1 0
10 30 1 0
10 31 1 0
11 32 1 0
11 33 1 0
12 13 1 0
13 34 1 0
13 35 1 0
13 36 1 0
14 15 1 0
14 16 1 0
14 17 1 0
18 19 1 0
18 20 1 0
19 37 1 0
20 21 1 0
21 22 1 0
22 38 1 0
22 39 1 0
22 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.902591 1.383943 1.965044 0
M V30 2 C 3.086378 0.114658 2.173647 0
M V30 3 C 2.429845 -0.335569 0.901750 0 VAL=3
M V30 4 C 1.143267 -0.180795 0.525427 0 VAL=3
M V30 5 C 0.697374 -0.482349 -0.773164 0 VAL=3
M V30 6 C -0.749648 -0.105448 -1.320858 0
M V30 7 C -1.890376 0.420394 -0.326899 0 VAL=2
M V30 8 C -2.839393 0.497225 0.437683 0 VAL=2
M V30 9 C -4.091619 0.405276 1.136204 0
M V30 10 C -4.104041 1.615933 2.192856 0
M V30 11 C -4.149339 0.181500 2.622496 0
M V30 12 O -1.253569 -1.055813 -2.170732 0
M V30 13 C -1.350139 -2.273621 -1.472146 0
M V30 14 C -0.400870 1.274096 -2.016783 0
M V30 15 F -1.468613 1.771378 -2.666178 0
M V30 16 F 0.113606 2.105450 -1.041554 0
M V30 17 F 0.591357 1.427903 -2.961209 0
M V30 18 C 1.639447 -0.912170 -1.739551 0 VAL=3
M V30 19 O 1.469284 -1.094641 -3.066465 0
M V30 20 N 2.882850 -1.058482 -1.343586 0 VAL=2
M V30 21 C 3.240396 -0.884485 -0.097457 0 VAL=3
M V30 22 C 4.600430 -1.377878 0.182415 0
M V30 23 H 3.183455 2.181605 2.146100 0
M V30 24 H 4.787420 1.320130 2.516365 0
M V30 25 H 4.093943 1.527456 0.893475 0
M V30 26 H 2.305401 0.590258 2.853584 0
M V30 27 H 3.538719 -0.560016 2.849417 0
M V30 28 H 0.346713 0.275535 1.103241 0
M V30 29 H -4.927402 0.300757 0.529398 0
M V30 30 H -3.144969 2.069645 2.311200 0
M V30 31 H -4.957313 2.252719 2.415910 0
M V30 32 H -5.133930 -0.167239 2.979185 0
M V30 33 H -3.118827 -0.076504 2.979400 0
M V30 34 H -1.924820 -2.137159 -0.562067 0
M V30 35 H -0.379465 -2.675919 -1.177371 0
M V30 36 H -1.786994 -3.105747 -2.036551 0
M V30 37 H 2.169692 -0.683127 -3.586068 0
M V30 38 H 4.709023 -1.799726 1.135455 0
M V30 39 H 5.325716 -0.513446 0.238185 0
M V30 40 H 4.865177 -2.032496 -0.689746 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 1 25
M V30 5 1 2 3
M V30 6 1 2 26
M V30 7 1 2 27
M V30 8 1 3 4
M V30 9 1 3 21
M V30 10 1 4 5
M V30 11 1 4 28
M V30 12 1 5 6
M V30 13 1 5 18
M V30 14 1 6 7
M V30 15 1 6 12
M V30 16 1 6 14
M V30 17 1 7 8
M V30 18 1 8 9
M V30 19 1 9 10
M V30 20 1 9 11
M V30 21 1 9 29
M V30 22 1 10 11
M V30 23 1 10 30
M V30 24 1 10 31
M V30 25 1 11 32
M V30 26 1 11 33
M V30 27 1 12 13
M V30 28 1 13 34
M V30 29 1 13 35
M V30 30 1 13 36
M V30 31 1 14 15
M V30 32 1 14 16
M V30 33 1 14 17
M V30 34 1 18 19
M V30 35 1 18 20
M V30 36 1 19 37
M V30 37 1 20 21
M V30 38 1 21 22
M V30 39 1 22 38
M V30 40 1 22 39
M V30 41 1 22 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,125.207072 | -71.397901 |
38df2634dbd9882f98f0f9a17b3fbe0e6327b2c30b505fda50dae08bf70ca028 | [H]OC1NC(C([H])([H])[H])C(C([H])([H])C([H])([H])[H])C([H])C1C(CCC1([H])C([H])([H])C1([H])[H])(OC([H])([H])[H])C(F)(F)F | [XYZ]
40
H18 C16 N1 O2 F3
C 2.542 2.337 1.992
C 2.602 0.754 2.166
C 2.119 -0.112 0.976
C 0.799 0.001 0.369
C 0.496 -0.692 -0.804
C -0.635 -0.101 -1.630
C -1.671 -0.012 -0.563
C -2.483 0.004 0.336
C -3.277 0.337 1.488
C -2.667 1.282 2.510
C -3.084 -0.113 2.976
O -1.170 -0.577 -2.851
C -2.169 -1.575 -2.837
C -0.172 1.335 -2.026
F -1.236 1.858 -2.593
F 0.012 1.982 -0.883
F 0.862 1.369 -2.818
C 1.418 -1.429 -1.512
O 1.171 -1.932 -2.767
N 2.672 -1.570 -1.000
C 3.051 -0.834 0.125
C 4.460 -1.031 0.461
H 2.840 2.732 2.981
H 3.294 2.657 1.230
H 1.506 2.698 1.863
H 1.973 0.468 3.005
H 3.620 0.515 2.373
H -0.093 0.378 0.875
H -4.328 0.447 1.258
H -1.614 1.541 2.449
H -3.339 2.088 2.821
H -4.052 -0.101 3.422
H -2.237 -0.713 3.169
H -2.105 -2.226 -1.975
H -2.042 -2.161 -3.726
H -3.155 -1.065 -2.884
H 2.006 -2.230 -3.147
H 5.047 -1.226 -0.377
H 4.581 -1.898 1.139
H 4.864 -0.162 0.964[\XYZ] | [V2000]
ChemNLP 3D
40 41 0 0 0 0 0 0 0 0999 V2000
2.5425 2.3368 1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6016 0.7537 2.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1190 -0.1117 0.9759 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7986 0.0013 0.3686 C 0 0 0 0 0 3 0 0 0 0 0 0
0.4959 -0.6924 -0.8040 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.6345 -0.1007 -1.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 -0.0123 -0.5633 C 0 0 0 0 0 2 0 0 0 0 0 0
-2.4827 0.0036 0.3364 C 0 0 0 0 0 2 0 0 0 0 0 0
-3.2769 0.3369 1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6673 1.2825 2.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0838 -0.1127 2.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1700 -0.5773 -2.8508 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1689 -1.5753 -2.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1723 1.3351 -2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2364 1.8582 -2.5927 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0121 1.9815 -0.8830 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 1.3686 -2.8181 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4180 -1.4288 -1.5120 C 0 0 0 0 0 3 0 0 0 0 0 0
1.1709 -1.9324 -2.7673 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6724 -1.5700 -0.9999 N 0 0 0 0 0 2 0 0 0 0 0 0
3.0512 -0.8345 0.1250 C 0 0 0 0 0 3 0 0 0 0 0 0
4.4597 -1.0310 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8402 2.7324 2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2940 2.6568 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5060 2.6985 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9731 0.4683 3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6203 0.5153 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0932 0.3785 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3280 0.4473 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6136 1.5410 2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3386 2.0884 2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0522 -0.1007 3.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2373 -0.7127 3.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1046 -2.2260 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0425 -2.1609 -3.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1546 -1.0652 -2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0057 -2.2304 -3.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 -1.2255 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5813 -1.8982 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8636 -0.1617 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
1 25 1 0
2 3 1 0
2 26 1 0
2 27 1 0
3 4 1 0
3 21 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 18 1 0
6 7 1 0
6 12 1 0
6 14 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 29 1 0
10 11 1 0
10 30 1 0
10 31 1 0
11 32 1 0
11 33 1 0
12 13 1 0
13 34 1 0
13 35 1 0
13 36 1 0
14 15 1 0
14 16 1 0
14 17 1 0
18 19 1 0
18 20 1 0
19 37 1 0
20 21 1 0
21 22 1 0
22 38 1 0
22 39 1 0
22 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.542499 2.336817 1.991635 0
M V30 2 C 2.601594 0.753731 2.165615 0
M V30 3 C 2.119043 -0.111733 0.975858 0 VAL=3
M V30 4 C 0.798577 0.001316 0.368555 0 VAL=3
M V30 5 C 0.495916 -0.692401 -0.803993 0 VAL=3
M V30 6 C -0.634536 -0.100748 -1.629946 0
M V30 7 C -1.671151 -0.012333 -0.563342 0 VAL=2
M V30 8 C -2.482746 0.003557 0.336401 0 VAL=2
M V30 9 C -3.276935 0.336855 1.488258 0
M V30 10 C -2.667325 1.282498 2.510228 0
M V30 11 C -3.083813 -0.112674 2.975646 0
M V30 12 O -1.170003 -0.577286 -2.850846 0
M V30 13 C -2.168872 -1.575326 -2.836652 0
M V30 14 C -0.172293 1.335111 -2.025899 0
M V30 15 F -1.236352 1.858223 -2.592715 0
M V30 16 F 0.012126 1.981548 -0.882953 0
M V30 17 F 0.861550 1.368635 -2.818111 0
M V30 18 C 1.418046 -1.428849 -1.512009 0 VAL=3
M V30 19 O 1.170904 -1.932407 -2.767312 0
M V30 20 N 2.672400 -1.569952 -0.999915 0 VAL=2
M V30 21 C 3.051208 -0.834468 0.125015 0 VAL=3
M V30 22 C 4.459652 -1.031022 0.461117 0
M V30 23 H 2.840239 2.732386 2.980901 0
M V30 24 H 3.293975 2.656787 1.230089 0
M V30 25 H 1.505998 2.698467 1.862590 0
M V30 26 H 1.973134 0.468272 3.004801 0
M V30 27 H 3.620285 0.515292 2.373308 0
M V30 28 H -0.093231 0.378473 0.874907 0
M V30 29 H -4.328046 0.447266 1.257548 0
M V30 30 H -1.613579 1.540989 2.449099 0
M V30 31 H -3.338601 2.088393 2.820836 0
M V30 32 H -4.052219 -0.100719 3.421948 0
M V30 33 H -2.237304 -0.712749 3.168841 0
M V30 34 H -2.104575 -2.225956 -1.974824 0
M V30 35 H -2.042484 -2.160897 -3.726440 0
M V30 36 H -3.154638 -1.065237 -2.884467 0
M V30 37 H 2.005745 -2.230370 -3.146802 0
M V30 38 H 5.047380 -1.225516 -0.377069 0
M V30 39 H 4.581297 -1.898218 1.138997 0
M V30 40 H 4.863626 -0.161746 0.964332 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 1 25
M V30 5 1 2 3
M V30 6 1 2 26
M V30 7 1 2 27
M V30 8 1 3 4
M V30 9 1 3 21
M V30 10 1 4 5
M V30 11 1 4 28
M V30 12 1 5 6
M V30 13 1 5 18
M V30 14 1 6 7
M V30 15 1 6 12
M V30 16 1 6 14
M V30 17 1 7 8
M V30 18 1 8 9
M V30 19 1 9 10
M V30 20 1 9 11
M V30 21 1 9 29
M V30 22 1 10 11
M V30 23 1 10 30
M V30 24 1 10 31
M V30 25 1 11 32
M V30 26 1 11 33
M V30 27 1 12 13
M V30 28 1 13 34
M V30 29 1 13 35
M V30 30 1 13 36
M V30 31 1 14 15
M V30 32 1 14 16
M V30 33 1 14 17
M V30 34 1 18 19
M V30 35 1 18 20
M V30 36 1 19 37
M V30 37 1 20 21
M V30 38 1 21 22
M V30 39 1 22 38
M V30 40 1 22 39
M V30 41 1 22 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,125.229597 | -71.423919 |
05735b335c03519a487a21fba6b1a466cd44f2700a56c8f8ff9b30b47198c183 | [H]OC1NC(C([H])([H])[H])C(C([H])([H])C([H])([H])[H])C([H])C1C(CCC1([H])C([H])([H])C1([H])[H])(OC([H])([H])[H])C(F)(F)F | [XYZ]
40
H18 C16 N1 O2 F3
C 2.797 1.669 2.498
C 2.350 0.164 2.353
C 2.104 -0.309 0.970
C 0.874 -0.220 0.267
C 0.564 -0.693 -0.990
C -0.755 -0.183 -1.674
C -1.952 -0.098 -0.762
C -2.593 0.181 0.228
C -3.225 0.949 1.396
C -2.295 1.644 2.337
C -2.890 0.404 2.839
O -1.114 -0.858 -2.888
C -1.451 -2.229 -2.567
C -0.627 1.383 -2.038
F -1.763 1.865 -2.383
F -0.272 2.069 -0.872
F 0.266 1.633 -2.948
C 1.679 -1.253 -1.647
O 1.603 -1.813 -2.886
N 2.827 -1.097 -1.157
C 3.133 -0.719 0.148
C 4.593 -1.121 0.638
H 2.557 1.918 3.559
H 3.899 1.768 2.390
H 2.264 2.358 1.961
H 1.464 0.081 3.011
H 3.122 -0.423 2.824
H 0.140 0.382 0.784
H -4.303 1.145 1.302
H -1.271 1.658 2.055
H -2.586 2.517 2.893
H -3.731 0.644 3.453
H -2.305 -0.546 3.096
H -1.116 -2.614 -1.623
H -0.969 -2.969 -3.209
H -2.539 -2.343 -2.724
H 2.406 -1.988 -3.325
H 5.227 -0.960 -0.188
H 4.596 -2.171 0.909
H 4.886 -0.561 1.562[\XYZ] | [V2000]
ChemNLP 3D
40 41 0 0 0 0 0 0 0 0999 V2000
2.7966 1.6694 2.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3501 0.1642 2.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1040 -0.3090 0.9699 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8736 -0.2198 0.2670 C 0 0 0 0 0 3 0 0 0 0 0 0
0.5638 -0.6934 -0.9895 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7546 -0.1835 -1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 -0.0983 -0.7619 C 0 0 0 0 0 2 0 0 0 0 0 0
-2.5930 0.1810 0.2275 C 0 0 0 0 0 2 0 0 0 0 0 0
-3.2247 0.9493 1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2955 1.6443 2.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8895 0.4041 2.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1137 -0.8580 -2.8883 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4505 -2.2288 -2.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6271 1.3828 -2.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7633 1.8649 -2.3825 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 2.0694 -0.8720 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2657 1.6325 -2.9482 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6791 -1.2526 -1.6474 C 0 0 0 0 0 3 0 0 0 0 0 0
1.6032 -1.8131 -2.8864 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8267 -1.0965 -1.1566 N 0 0 0 0 0 2 0 0 0 0 0 0
3.1331 -0.7195 0.1482 C 0 0 0 0 0 3 0 0 0 0 0 0
4.5927 -1.1210 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5575 1.9176 3.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8988 1.7682 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2639 2.3582 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4639 0.0809 3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1218 -0.4227 2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 0.3822 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3033 1.1449 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2706 1.6582 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5861 2.5174 2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7311 0.6438 3.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3051 -0.5455 3.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1155 -2.6140 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9693 -2.9685 -3.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5387 -2.3435 -2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4058 -1.9878 -3.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2269 -0.9601 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 -2.1708 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8859 -0.5614 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
1 25 1 0
2 3 1 0
2 26 1 0
2 27 1 0
3 4 1 0
3 21 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 18 1 0
6 7 1 0
6 12 1 0
6 14 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 29 1 0
10 11 1 0
10 30 1 0
10 31 1 0
11 32 1 0
11 33 1 0
12 13 1 0
13 34 1 0
13 35 1 0
13 36 1 0
14 15 1 0
14 16 1 0
14 17 1 0
18 19 1 0
18 20 1 0
19 37 1 0
20 21 1 0
21 22 1 0
22 38 1 0
22 39 1 0
22 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.796628 1.669387 2.498070 0
M V30 2 C 2.350097 0.164201 2.353143 0
M V30 3 C 2.104035 -0.308997 0.969858 0 VAL=3
M V30 4 C 0.873622 -0.219799 0.267025 0 VAL=3
M V30 5 C 0.563830 -0.693444 -0.989529 0 VAL=3
M V30 6 C -0.754617 -0.183471 -1.673768 0
M V30 7 C -1.951972 -0.098325 -0.761904 0 VAL=2
M V30 8 C -2.592950 0.180959 0.227546 0 VAL=2
M V30 9 C -3.224684 0.949273 1.396387 0
M V30 10 C -2.295459 1.644326 2.336799 0
M V30 11 C -2.889500 0.404115 2.839398 0
M V30 12 O -1.113652 -0.858000 -2.888328 0
M V30 13 C -1.450523 -2.228806 -2.566504 0
M V30 14 C -0.627150 1.382848 -2.037926 0
M V30 15 F -1.763296 1.864945 -2.382528 0
M V30 16 F -0.272140 2.069384 -0.871985 0
M V30 17 F 0.265735 1.632514 -2.948197 0
M V30 18 C 1.679062 -1.252611 -1.647377 0 VAL=3
M V30 19 O 1.603169 -1.813126 -2.886393 0
M V30 20 N 2.826665 -1.096511 -1.156569 0 VAL=2
M V30 21 C 3.133137 -0.719485 0.148178 0 VAL=3
M V30 22 C 4.592741 -1.120986 0.637936 0
M V30 23 H 2.557451 1.917590 3.559457 0
M V30 24 H 3.898797 1.768170 2.390222 0
M V30 25 H 2.263929 2.358246 1.961193 0
M V30 26 H 1.463912 0.080854 3.011125 0
M V30 27 H 3.121772 -0.422711 2.824463 0
M V30 28 H 0.140203 0.382217 0.784478 0
M V30 29 H -4.303253 1.144925 1.301581 0
M V30 30 H -1.270615 1.658231 2.055493 0
M V30 31 H -2.586114 2.517388 2.892533 0
M V30 32 H -3.731115 0.643799 3.453459 0
M V30 33 H -2.305130 -0.545547 3.095745 0
M V30 34 H -1.115503 -2.614014 -1.622639 0
M V30 35 H -0.969253 -2.968510 -3.209028 0
M V30 36 H -2.538653 -2.343480 -2.724033 0
M V30 37 H 2.405752 -1.987763 -3.324914 0
M V30 38 H 5.226916 -0.960131 -0.188376 0
M V30 39 H 4.595982 -2.170820 0.908618 0
M V30 40 H 4.885876 -0.561405 1.562382 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 1 25
M V30 5 1 2 3
M V30 6 1 2 26
M V30 7 1 2 27
M V30 8 1 3 4
M V30 9 1 3 21
M V30 10 1 4 5
M V30 11 1 4 28
M V30 12 1 5 6
M V30 13 1 5 18
M V30 14 1 6 7
M V30 15 1 6 12
M V30 16 1 6 14
M V30 17 1 7 8
M V30 18 1 8 9
M V30 19 1 9 10
M V30 20 1 9 11
M V30 21 1 9 29
M V30 22 1 10 11
M V30 23 1 10 30
M V30 24 1 10 31
M V30 25 1 11 32
M V30 26 1 11 33
M V30 27 1 12 13
M V30 28 1 13 34
M V30 29 1 13 35
M V30 30 1 13 36
M V30 31 1 14 15
M V30 32 1 14 16
M V30 33 1 14 17
M V30 34 1 18 19
M V30 35 1 18 20
M V30 36 1 19 37
M V30 37 1 20 21
M V30 38 1 21 22
M V30 39 1 22 38
M V30 40 1 22 39
M V30 41 1 22 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,125.228539 | -71.413496 |
1969003b940fb5950d3614a0efbe709581dc410931afb346bf520c86bad5e705 | [H]OC1NC(C([H])([H])[H])C(C([H])([H])C([H])([H])[H])C([H])C1C(CCC1([H])C([H])([H])C1([H])[H])(OC([H])([H])[H])C(F)(F)F | [XYZ]
40
H18 C16 N1 O2 F3
C 3.457 1.257 2.186
C 2.820 -0.174 2.329
C 2.360 -0.507 1.000
C 1.071 -0.194 0.584
C 0.678 -0.283 -0.776
C -0.656 0.107 -1.352
C -1.608 0.288 -0.237
C -2.596 0.144 0.523
C -3.715 0.257 1.467
C -4.226 1.638 1.995
C -3.356 0.746 2.945
O -1.173 -0.948 -2.237
C -1.216 -2.327 -1.860
C -0.529 1.410 -2.154
F -1.664 1.652 -2.827
F -0.130 2.348 -1.290
F 0.474 1.370 -3.105
C 1.658 -0.690 -1.715
O 1.479 -0.863 -3.090
N 2.847 -1.131 -1.290
C 3.241 -1.047 0.012
C 4.563 -1.610 0.305
H 3.388 1.831 3.153
H 4.446 1.227 1.812
H 2.828 1.879 1.496
H 2.033 -0.135 3.072
H 3.552 -0.834 2.737
H 0.384 0.192 1.381
H -4.429 -0.552 1.210
H -3.717 2.501 1.649
H -5.292 1.912 2.109
H -3.885 0.124 3.648
H -2.307 1.047 3.191
H -2.211 -2.416 -1.302
H -0.318 -2.631 -1.287
H -1.357 -2.874 -2.848
H 2.284 -1.169 -3.506
H 5.070 -1.969 -0.553
H 4.522 -2.321 1.121
H 5.175 -0.792 0.657[\XYZ] | [V2000]
ChemNLP 3D
40 41 0 0 0 0 0 0 0 0999 V2000
3.4574 1.2572 2.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8198 -0.1741 2.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3599 -0.5071 0.9999 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0706 -0.1937 0.5835 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6779 -0.2835 -0.7757 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.6558 0.1067 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6075 0.2875 -0.2369 C 0 0 0 0 0 2 0 0 0 0 0 0
-2.5961 0.1436 0.5229 C 0 0 0 0 0 2 0 0 0 0 0 0
-3.7153 0.2571 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2256 1.6384 1.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3559 0.7456 2.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1725 -0.9476 -2.2367 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 -2.3267 -1.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5285 1.4103 -2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6639 1.6525 -2.8273 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1304 2.3484 -1.2900 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4742 1.3695 -3.1053 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6580 -0.6895 -1.7150 C 0 0 0 0 0 3 0 0 0 0 0 0
1.4794 -0.8634 -3.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8473 -1.1307 -1.2895 N 0 0 0 0 0 2 0 0 0 0 0 0
3.2408 -1.0468 0.0120 C 0 0 0 0 0 3 0 0 0 0 0 0
4.5627 -1.6095 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3881 1.8314 3.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4460 1.2268 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8280 1.8795 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0330 -0.1352 3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5521 -0.8335 2.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3836 0.1923 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4286 -0.5517 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7173 2.5012 1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2920 1.9125 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8847 0.1237 3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3069 1.0468 3.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2111 -2.4160 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3182 -2.6309 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3570 -2.8744 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2844 -1.1686 -3.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0703 -1.9693 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5224 -2.3208 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1751 -0.7922 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 24 1 0
1 25 1 0
2 3 1 0
2 26 1 0
2 27 1 0
3 4 1 0
3 21 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 18 1 0
6 7 1 0
6 12 1 0
6 14 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 29 1 0
10 11 1 0
10 30 1 0
10 31 1 0
11 32 1 0
11 33 1 0
12 13 1 0
13 34 1 0
13 35 1 0
13 36 1 0
14 15 1 0
14 16 1 0
14 17 1 0
18 19 1 0
18 20 1 0
19 37 1 0
20 21 1 0
21 22 1 0
22 38 1 0
22 39 1 0
22 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.457393 1.257240 2.185563 0
M V30 2 C 2.819790 -0.174067 2.329296 0
M V30 3 C 2.359865 -0.507131 0.999878 0 VAL=3
M V30 4 C 1.070559 -0.193734 0.583519 0 VAL=3
M V30 5 C 0.677910 -0.283465 -0.775740 0 VAL=3
M V30 6 C -0.655807 0.106669 -1.351985 0
M V30 7 C -1.607528 0.287527 -0.236872 0 VAL=2
M V30 8 C -2.596143 0.143552 0.522904 0 VAL=2
M V30 9 C -3.715278 0.257093 1.466975 0
M V30 10 C -4.225594 1.638362 1.995441 0
M V30 11 C -3.355872 0.745609 2.944772 0
M V30 12 O -1.172508 -0.947640 -2.236692 0
M V30 13 C -1.215885 -2.326725 -1.860410 0
M V30 14 C -0.528505 1.410259 -2.153912 0
M V30 15 F -1.663885 1.652463 -2.827308 0
M V30 16 F -0.130404 2.348370 -1.290012 0
M V30 17 F 0.474155 1.369540 -3.105264 0
M V30 18 C 1.658017 -0.689537 -1.714967 0 VAL=3
M V30 19 O 1.479355 -0.863382 -3.089851 0
M V30 20 N 2.847332 -1.130655 -1.289547 0 VAL=2
M V30 21 C 3.240820 -1.046804 0.011973 0 VAL=3
M V30 22 C 4.562733 -1.609505 0.305226 0
M V30 23 H 3.388112 1.831391 3.153126 0
M V30 24 H 4.446008 1.226794 1.811976 0
M V30 25 H 2.828009 1.879493 1.496275 0
M V30 26 H 2.032961 -0.135223 3.071960 0
M V30 27 H 3.552100 -0.833517 2.737437 0
M V30 28 H 0.383560 0.192279 1.381002 0
M V30 29 H -4.428582 -0.551689 1.210324 0
M V30 30 H -3.717255 2.501185 1.649482 0
M V30 31 H -5.291987 1.912495 2.109193 0
M V30 32 H -3.884677 0.123662 3.647883 0
M V30 33 H -2.306941 1.046783 3.190681 0
M V30 34 H -2.211141 -2.416018 -1.301553 0
M V30 35 H -0.318186 -2.630866 -1.287017 0
M V30 36 H -1.356985 -2.874360 -2.847501 0
M V30 37 H 2.284362 -1.168639 -3.505521 0
M V30 38 H 5.070335 -1.969319 -0.552708 0
M V30 39 H 4.522356 -2.320805 1.120542 0
M V30 40 H 5.175106 -0.792161 0.656597 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 24
M V30 4 1 1 25
M V30 5 1 2 3
M V30 6 1 2 26
M V30 7 1 2 27
M V30 8 1 3 4
M V30 9 1 3 21
M V30 10 1 4 5
M V30 11 1 4 28
M V30 12 1 5 6
M V30 13 1 5 18
M V30 14 1 6 7
M V30 15 1 6 12
M V30 16 1 6 14
M V30 17 1 7 8
M V30 18 1 8 9
M V30 19 1 9 10
M V30 20 1 9 11
M V30 21 1 9 29
M V30 22 1 10 11
M V30 23 1 10 30
M V30 24 1 10 31
M V30 25 1 11 32
M V30 26 1 11 33
M V30 27 1 12 13
M V30 28 1 13 34
M V30 29 1 13 35
M V30 30 1 13 36
M V30 31 1 14 15
M V30 32 1 14 16
M V30 33 1 14 17
M V30 34 1 18 19
M V30 35 1 18 20
M V30 36 1 19 37
M V30 37 1 20 21
M V30 38 1 21 22
M V30 39 1 22 38
M V30 40 1 22 39
M V30 41 1 22 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,125.247857 | -71.43584 |
514b7db4c87eb016bf0515fd6237fa817209d795aeb41377d0c2fa377c7b3cfb | [H].[H].[H].[H].[H]COC(CCC1([H])C([H])C1([H])[H])(C1C(O[H])NC(C([H])([H])[H])C(C([H])([H])C([H])[H])C1[H])C(F)(F)F | [XYZ]
40
H18 C16 N1 O2 F3
C 3.032 1.094 2.552
C 2.309 -0.285 2.439
C 2.053 -0.505 0.982
C 0.862 -0.182 0.434
C 0.638 -0.336 -1.009
C -0.726 -0.022 -1.581
C -1.679 0.112 -0.463
C -2.363 0.295 0.562
C -3.233 0.463 1.695
C -3.568 1.765 2.394
C -2.596 0.710 3.052
O -1.197 -0.891 -2.535
C -1.289 -2.286 -2.097
C -0.623 1.330 -2.244
F -1.592 1.667 -3.157
F -0.650 2.400 -1.247
F 0.666 1.354 -2.868
C 1.696 -0.882 -1.769
O 1.571 -1.149 -3.134
N 2.948 -1.127 -1.332
C 3.121 -0.910 0.022
C 4.465 -1.136 0.590
H 2.989 1.553 3.559
H 4.166 0.975 2.214
H 2.563 1.905 1.865
H 1.352 -0.273 3.040
H 2.913 -1.065 2.900
H 0.038 0.063 1.150
H -3.983 -0.402 1.700
H -3.002 2.672 2.060
H -4.567 1.935 2.712
H -2.988 0.146 3.887
H -1.516 1.196 3.102
H -1.853 -2.473 -1.055
H -0.118 -2.709 -2.077
H -1.974 -2.798 -2.865
H 2.327 -1.754 -3.279
H 4.931 -1.849 -0.170
H 4.347 -1.716 1.562
H 5.059 -0.246 0.732[\XYZ] | [V2000]
ChemNLP 3D
40 37 0 0 0 0 0 0 0 0999 V2000
3.0325 1.0944 2.5523 C 0 0 0 0 0 3 0 0 0 0 0 0
2.3094 -0.2850 2.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0526 -0.5050 0.9816 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8616 -0.1817 0.4345 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6380 -0.3359 -1.0089 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7259 -0.0222 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6791 0.1121 -0.4634 C 0 0 0 0 0 2 0 0 0 0 0 0
-2.3627 0.2949 0.5622 C 0 0 0 0 0 2 0 0 0 0 0 0
-3.2326 0.4628 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5682 1.7647 2.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 0.7098 3.0525 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.1971 -0.8905 -2.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 -2.2864 -2.0967 C 0 0 0 0 0 2 0 0 0 0 0 0
-0.6229 1.3302 -2.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5916 1.6666 -3.1570 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6504 2.4001 -1.2475 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6662 1.3539 -2.8681 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6958 -0.8818 -1.7694 C 0 0 0 0 0 3 0 0 0 0 0 0
1.5715 -1.1494 -3.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9484 -1.1274 -1.3322 N 0 0 0 0 0 2 0 0 0 0 0 0
3.1207 -0.9095 0.0224 C 0 0 0 0 0 3 0 0 0 0 0 0
4.4648 -1.1358 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9894 1.5528 3.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1659 0.9746 2.2145 H 0 0 0 0 0 15 0 0 0 0 0 0
2.5629 1.9049 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3516 -0.2727 3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 -1.0653 2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0382 0.0633 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9829 -0.4023 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0020 2.6722 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5668 1.9354 2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9883 0.1460 3.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5160 1.1961 3.1022 H 0 0 0 0 0 15 0 0 0 0 0 0
-1.8534 -2.4733 -1.0551 H 0 0 0 0 0 15 0 0 0 0 0 0
-0.1182 -2.7090 -2.0769 H 0 0 0 0 0 15 0 0 0 0 0 0
-1.9743 -2.7980 -2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3270 -1.7543 -3.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9310 -1.8494 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3466 -1.7158 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0594 -0.2464 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 25 1 0
2 3 1 0
2 26 1 0
2 27 1 0
3 4 1 0
3 21 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 18 1 0
6 7 1 0
6 12 1 0
6 14 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
9 29 1 0
10 11 1 0
10 30 1 0
10 31 1 0
11 32 1 0
12 13 1 0
13 36 1 0
14 15 1 0
14 16 1 0
14 17 1 0
18 19 1 0
18 20 1 0
19 37 1 0
20 21 1 0
21 22 1 0
22 38 1 0
22 39 1 0
22 40 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 37 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.032498 1.094434 2.552257 0 VAL=3
M V30 2 C 2.309376 -0.284996 2.438789 0
M V30 3 C 2.052593 -0.504989 0.981628 0 VAL=3
M V30 4 C 0.861615 -0.181690 0.434465 0 VAL=3
M V30 5 C 0.637998 -0.335923 -1.008870 0 VAL=3
M V30 6 C -0.725879 -0.022233 -1.580775 0
M V30 7 C -1.679065 0.112058 -0.463397 0 VAL=2
M V30 8 C -2.362695 0.294902 0.562181 0 VAL=2
M V30 9 C -3.232550 0.462798 1.694806 0
M V30 10 C -3.568203 1.764667 2.394129 0
M V30 11 C -2.595596 0.709826 3.052451 0 VAL=3
M V30 12 O -1.197120 -0.890525 -2.534546 0
M V30 13 C -1.288581 -2.286435 -2.096662 0 VAL=2
M V30 14 C -0.622921 1.330209 -2.244426 0
M V30 15 F -1.591563 1.666636 -3.156992 0
M V30 16 F -0.650415 2.400135 -1.247474 0
M V30 17 F 0.666166 1.353894 -2.868059 0
M V30 18 C 1.695793 -0.881838 -1.769357 0 VAL=3
M V30 19 O 1.571465 -1.149437 -3.133860 0
M V30 20 N 2.948402 -1.127436 -1.332153 0 VAL=2
M V30 21 C 3.120662 -0.909501 0.022410 0 VAL=3
M V30 22 C 4.464767 -1.135776 0.589722 0
M V30 23 H 2.989428 1.552795 3.558521 0
M V30 24 H 4.165945 0.974553 2.214491 0 VAL=-1
M V30 25 H 2.562902 1.904882 1.865308 0
M V30 26 H 1.351586 -0.272715 3.039558 0
M V30 27 H 2.913263 -1.065320 2.900228 0
M V30 28 H 0.038200 0.063317 1.149698 0
M V30 29 H -3.982909 -0.402304 1.700254 0
M V30 30 H -3.002033 2.672159 2.059840 0
M V30 31 H -4.566828 1.935395 2.711783 0
M V30 32 H -2.988319 0.145973 3.886981 0
M V30 33 H -1.516027 1.196142 3.102232 0 VAL=-1
M V30 34 H -1.853447 -2.473334 -1.055087 0 VAL=-1
M V30 35 H -0.118235 -2.709047 -2.076948 0 VAL=-1
M V30 36 H -1.974310 -2.798042 -2.865120 0
M V30 37 H 2.326985 -1.754325 -3.279426 0
M V30 38 H 4.931008 -1.849423 -0.169883 0
M V30 39 H 4.346644 -1.715799 1.561600 0
M V30 40 H 5.059449 -0.246430 0.731738 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 25
M V30 4 1 2 3
M V30 5 1 2 26
M V30 6 1 2 27
M V30 7 1 3 4
M V30 8 1 3 21
M V30 9 1 4 5
M V30 10 1 4 28
M V30 11 1 5 6
M V30 12 1 5 18
M V30 13 1 6 7
M V30 14 1 6 12
M V30 15 1 6 14
M V30 16 1 7 8
M V30 17 1 8 9
M V30 18 1 9 10
M V30 19 1 9 11
M V30 20 1 9 29
M V30 21 1 10 11
M V30 22 1 10 30
M V30 23 1 10 31
M V30 24 1 11 32
M V30 25 1 12 13
M V30 26 1 13 36
M V30 27 1 14 15
M V30 28 1 14 16
M V30 29 1 14 17
M V30 30 1 18 19
M V30 31 1 18 20
M V30 32 1 19 37
M V30 33 1 20 21
M V30 34 1 21 22
M V30 35 1 22 38
M V30 36 1 22 39
M V30 37 1 22 40
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,125.206142 | -71.393958 |
c8f5e1cbbff6536bf58bf2437b19ab9fc4a0e6846680ac24be35b64812d97816 | [H].[H].[H].[H].[H].[H].[H].[H].[H]OC1NC(C)C(C([H])([H])C([H])[H])C([H])C1C(CCC1CC1([H])[H])(OC([H])[H])C(F)(F)F | [XYZ]
40
H18 C16 N1 O2 F3
C 3.102 1.453 2.412
C 2.566 -0.020 2.396
C 2.254 -0.428 0.982
C 1.045 -0.082 0.352
C 0.780 -0.275 -1.009
C -0.627 0.061 -1.591
C -1.539 0.203 -0.402
C -2.342 0.031 0.539
C -3.272 0.026 1.636
C -3.880 1.561 1.922
C -2.614 0.846 2.897
O -1.088 -0.781 -2.563
C -1.538 -2.087 -2.199
C -0.635 1.485 -2.215
F -1.989 1.744 -2.551
F -0.224 2.463 -1.329
F 0.199 1.720 -3.244
C 1.749 -1.023 -1.654
O 1.631 -1.420 -2.935
N 2.912 -1.347 -1.109
C 3.171 -1.127 0.152
C 4.412 -1.707 0.772
H 3.064 1.906 3.440
H 4.268 1.482 2.137
H 2.509 2.122 1.649
H 1.647 -0.154 2.976
H 3.265 -0.733 2.844
H 0.319 0.531 0.837
H -3.943 -1.100 1.721
H -3.431 2.398 1.236
H -4.850 1.625 2.359
H -2.793 0.369 4.019
H -1.475 1.411 2.794
H -2.180 -2.153 -1.195
H -0.621 -2.782 -2.089
H -2.124 -2.481 -3.071
H 2.403 -1.994 -3.074
H 5.257 -1.639 -0.191
H 4.206 -2.988 1.134
H 4.909 -0.937 1.719[\XYZ] | [V2000]
ChemNLP 3D
40 33 0 0 0 0 0 0 0 0999 V2000
3.1017 1.4531 2.4123 C 0 0 0 0 0 3 0 0 0 0 0 0
2.5661 -0.0199 2.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 -0.4283 0.9818 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0448 -0.0816 0.3523 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7802 -0.2751 -1.0094 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.6269 0.0612 -1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5394 0.2032 -0.4023 C 0 0 0 0 0 2 0 0 0 0 0 0
-2.3417 0.0312 0.5394 C 0 0 0 0 0 2 0 0 0 0 0 0
-3.2725 0.0262 1.6357 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.8802 1.5606 1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6136 0.8461 2.8973 C 0 0 0 0 0 2 0 0 0 0 0 0
-1.0881 -0.7808 -2.5633 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5384 -2.0872 -2.1991 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.6353 1.4851 -2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9886 1.7442 -2.5514 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 2.4625 -1.3291 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1991 1.7204 -3.2439 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7494 -1.0229 -1.6539 C 0 0 0 0 0 3 0 0 0 0 0 0
1.6314 -1.4204 -2.9352 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9119 -1.3470 -1.1085 N 0 0 0 0 0 2 0 0 0 0 0 0
3.1712 -1.1268 0.1515 C 0 0 0 0 0 3 0 0 0 0 0 0
4.4119 -1.7067 0.7724 C 0 0 0 0 0 1 0 0 0 0 0 0
3.0644 1.9058 3.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2684 1.4820 2.1372 H 0 0 0 0 0 15 0 0 0 0 0 0
2.5086 2.1221 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6470 -0.1539 2.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2650 -0.7328 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3189 0.5313 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9435 -1.0996 1.7207 H 0 0 0 0 0 15 0 0 0 0 0 0
-3.4310 2.3983 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8496 1.6250 2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 0.3692 4.0186 H 0 0 0 0 0 15 0 0 0 0 0 0
-1.4746 1.4108 2.7940 H 0 0 0 0 0 15 0 0 0 0 0 0
-2.1803 -2.1532 -1.1955 H 0 0 0 0 0 15 0 0 0 0 0 0
-0.6206 -2.7820 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1242 -2.4812 -3.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4027 -1.9940 -3.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2575 -1.6390 -0.1906 H 0 0 0 0 0 15 0 0 0 0 0 0
4.2056 -2.9881 1.1338 H 0 0 0 0 0 15 0 0 0 0 0 0
4.9089 -0.9375 1.7194 H 0 0 0 0 0 15 0 0 0 0 0 0
1 2 1 0
1 23 1 0
1 25 1 0
2 3 1 0
2 26 1 0
2 27 1 0
3 4 1 0
3 21 1 0
4 5 1 0
4 28 1 0
5 6 1 0
5 18 1 0
6 7 1 0
6 12 1 0
6 14 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
10 11 1 0
10 30 1 0
10 31 1 0
12 13 1 0
13 35 1 0
13 36 1 0
14 15 1 0
14 16 1 0
14 17 1 0
18 19 1 0
18 20 1 0
19 37 1 0
20 21 1 0
21 22 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 33 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.101655 1.453138 2.412273 0 VAL=3
M V30 2 C 2.566071 -0.019944 2.395930 0
M V30 3 C 2.254137 -0.428276 0.981813 0 VAL=3
M V30 4 C 1.044844 -0.081620 0.352344 0 VAL=3
M V30 5 C 0.780230 -0.275097 -1.009363 0 VAL=3
M V30 6 C -0.626861 0.061180 -1.591463 0
M V30 7 C -1.539369 0.203241 -0.402323 0 VAL=2
M V30 8 C -2.341675 0.031163 0.539355 0 VAL=2
M V30 9 C -3.272465 0.026239 1.635662 0 VAL=3
M V30 10 C -3.880189 1.560572 1.921546 0
M V30 11 C -2.613614 0.846076 2.897276 0 VAL=2
M V30 12 O -1.088136 -0.780772 -2.563293 0
M V30 13 C -1.538402 -2.087209 -2.199101 0 VAL=3
M V30 14 C -0.635278 1.485093 -2.215456 0
M V30 15 F -1.988584 1.744224 -2.551421 0
M V30 16 F -0.224410 2.462545 -1.329141 0
M V30 17 F 0.199069 1.720389 -3.243890 0
M V30 18 C 1.749405 -1.022855 -1.653934 0 VAL=3
M V30 19 O 1.631377 -1.420390 -2.935236 0
M V30 20 N 2.911908 -1.346964 -1.108542 0 VAL=2
M V30 21 C 3.171165 -1.126807 0.151505 0 VAL=3
M V30 22 C 4.411941 -1.706711 0.772360 0 VAL=1
M V30 23 H 3.064415 1.905841 3.439776 0
M V30 24 H 4.268359 1.482029 2.137216 0 VAL=-1
M V30 25 H 2.508629 2.122077 1.648841 0
M V30 26 H 1.647032 -0.153881 2.976386 0
M V30 27 H 3.264984 -0.732784 2.843695 0
M V30 28 H 0.318899 0.531298 0.837143 0
M V30 29 H -3.943496 -1.099636 1.720722 0 VAL=-1
M V30 30 H -3.431010 2.398330 1.236366 0
M V30 31 H -4.849561 1.625037 2.358514 0
M V30 32 H -2.792612 0.369234 4.018649 0 VAL=-1
M V30 33 H -1.474556 1.410760 2.793963 0 VAL=-1
M V30 34 H -2.180350 -2.153243 -1.195485 0 VAL=-1
M V30 35 H -0.620597 -2.781996 -2.089382 0
M V30 36 H -2.124207 -2.481164 -3.071204 0
M V30 37 H 2.402686 -1.993967 -3.073841 0
M V30 38 H 5.257492 -1.638992 -0.190563 0 VAL=-1
M V30 39 H 4.205607 -2.988146 1.133806 0 VAL=-1
M V30 40 H 4.908877 -0.937481 1.719413 0 VAL=-1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 1 25
M V30 4 1 2 3
M V30 5 1 2 26
M V30 6 1 2 27
M V30 7 1 3 4
M V30 8 1 3 21
M V30 9 1 4 5
M V30 10 1 4 28
M V30 11 1 5 6
M V30 12 1 5 18
M V30 13 1 6 7
M V30 14 1 6 12
M V30 15 1 6 14
M V30 16 1 7 8
M V30 17 1 8 9
M V30 18 1 9 10
M V30 19 1 9 11
M V30 20 1 10 11
M V30 21 1 10 30
M V30 22 1 10 31
M V30 23 1 12 13
M V30 24 1 13 35
M V30 25 1 13 36
M V30 26 1 14 15
M V30 27 1 14 16
M V30 28 1 14 17
M V30 29 1 18 19
M V30 30 1 18 20
M V30 31 1 19 37
M V30 32 1 20 21
M V30 33 1 21 22
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,125.099876 | -71.283454 |
411ae5fee207f98c4ef770182a208469fa5bd3b13ffe95e1109a9285441c2b5b | [H]OC(O)C1C([H])C([H])C(C2C([H])C([H])C(N([H])([H])[H])C([H])C2[H])C([H])C1[H] | [XYZ]
28
H12 C13 N1 O2
N -5.051 0.040 -0.231
C -3.567 0.026 -0.202
C -2.907 0.805 0.737
C -1.523 0.778 0.763
C -0.798 -0.019 -0.131
C 0.672 -0.045 -0.094
C 1.363 -1.241 -0.318
C 2.745 -1.264 -0.277
C 3.461 -0.095 -0.021
C 4.951 -0.177 0.006
O 5.562 -1.195 -0.176
O 5.539 0.994 0.254
C 2.779 1.101 0.198
C 1.395 1.124 0.167
C -1.502 -0.792 -1.063
C -2.886 -0.776 -1.106
H -5.380 -0.194 -1.164
H -5.393 0.963 0.025
H -5.416 -0.643 0.430
H -3.464 1.419 1.435
H -1.001 1.373 1.503
H 0.814 -2.159 -0.495
H 3.288 -2.188 -0.442
H 6.503 0.871 0.259
H 3.333 2.011 0.393
H 0.871 2.061 0.317
H -0.963 -1.404 -1.777
H -3.427 -1.372 -1.832[\XYZ] | [V2000]
ChemNLP 3D
28 29 0 0 0 0 0 0 0 0999 V2000
-5.0510 0.0401 -0.2306 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.5667 0.0260 -0.2023 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9074 0.8049 0.7366 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.5226 0.7776 0.7632 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7984 -0.0193 -0.1315 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6723 -0.0453 -0.0937 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3633 -1.2412 -0.3176 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7451 -1.2644 -0.2768 C 0 0 0 0 0 3 0 0 0 0 0 0
3.4606 -0.0947 -0.0213 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9515 -0.1771 0.0063 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5622 -1.1946 -0.1764 O 0 0 0 0 0 1 0 0 0 0 0 0
5.5389 0.9939 0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7789 1.1007 0.1983 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3952 1.1236 0.1668 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.5016 -0.7924 -1.0630 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8863 -0.7759 -1.1056 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.3800 -0.1936 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3930 0.9629 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4157 -0.6433 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4644 1.4190 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0009 1.3729 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 -2.1589 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2884 -2.1885 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5034 0.8709 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3329 2.0114 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8710 2.0607 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9627 -1.4035 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4266 -1.3720 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 17 1 0
1 18 1 0
1 19 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 20 1 0
4 5 1 0
4 21 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 14 1 0
7 8 1 0
7 22 1 0
8 9 1 0
8 23 1 0
9 10 1 0
9 13 1 0
10 11 1 0
10 12 1 0
12 24 1 0
13 14 1 0
13 25 1 0
14 26 1 0
15 16 1 0
15 27 1 0
16 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 29 0 0 0
M V30 BEGIN ATOM
M V30 1 N -5.050950 0.040094 -0.230594 0 VAL=4
M V30 2 C -3.566704 0.026036 -0.202306 0 VAL=3
M V30 3 C -2.907373 0.804858 0.736574 0 VAL=3
M V30 4 C -1.522552 0.777591 0.763218 0 VAL=3
M V30 5 C -0.798357 -0.019303 -0.131480 0 VAL=3
M V30 6 C 0.672251 -0.045333 -0.093702 0 VAL=3
M V30 7 C 1.363277 -1.241235 -0.317628 0 VAL=3
M V30 8 C 2.745056 -1.264352 -0.276809 0 VAL=3
M V30 9 C 3.460556 -0.094704 -0.021346 0 VAL=3
M V30 10 C 4.951496 -0.177091 0.006259 0 VAL=3
M V30 11 O 5.562160 -1.194614 -0.176380 0 VAL=1
M V30 12 O 5.538863 0.993909 0.254390 0
M V30 13 C 2.778852 1.100728 0.198343 0 VAL=3
M V30 14 C 1.395174 1.123583 0.166776 0 VAL=3
M V30 15 C -1.501649 -0.792353 -1.062956 0 VAL=3
M V30 16 C -2.886309 -0.775861 -1.105611 0 VAL=3
M V30 17 H -5.380047 -0.193604 -1.163893 0
M V30 18 H -5.392977 0.962918 0.025324 0
M V30 19 H -5.415739 -0.643300 0.430162 0
M V30 20 H -3.464362 1.418953 1.434679 0
M V30 21 H -1.000919 1.372876 1.503028 0
M V30 22 H 0.813956 -2.158866 -0.495425 0
M V30 23 H 3.288364 -2.188465 -0.441509 0
M V30 24 H 6.503408 0.870888 0.258531 0
M V30 25 H 3.332874 2.011388 0.392655 0
M V30 26 H 0.870964 2.060710 0.317275 0
M V30 27 H -0.962740 -1.403502 -1.776985 0
M V30 28 H -3.426574 -1.371950 -1.832046 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 17
M V30 3 1 1 18
M V30 4 1 1 19
M V30 5 1 2 3
M V30 6 1 2 16
M V30 7 1 3 4
M V30 8 1 3 20
M V30 9 1 4 5
M V30 10 1 4 21
M V30 11 1 5 6
M V30 12 1 5 15
M V30 13 1 6 7
M V30 14 1 6 14
M V30 15 1 7 8
M V30 16 1 7 22
M V30 17 1 8 9
M V30 18 1 8 23
M V30 19 1 9 10
M V30 20 1 9 13
M V30 21 1 10 11
M V30 22 1 10 12
M V30 23 1 12 24
M V30 24 1 13 14
M V30 25 1 13 25
M V30 26 1 14 26
M V30 27 1 15 16
M V30 28 1 15 27
M V30 29 1 16 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -707.653568 | -46.115096 |
f83839afd92776a2f21397a6ba36fb39130f5c24891a4811868e21e2b6547d68 | [H]OC(O)C1C([H])C([H])C(C2C([H])C([H])C(N([H])([H])[H])C([H])C2[H])C([H])C1[H] | [XYZ]
28
H12 C13 N1 O2
N -4.972 0.513 -0.864
C -3.612 0.164 -0.361
C -2.906 0.850 0.678
C -1.516 0.663 0.945
C -0.881 -0.248 0.123
C 0.697 -0.252 0.224
C 1.375 -1.380 -0.153
C 2.783 -1.276 -0.312
C 3.461 -0.097 -0.071
C 5.000 -0.055 -0.137
O 5.722 -0.974 -0.285
O 5.447 1.133 -0.245
C 2.725 1.015 0.491
C 1.383 0.898 0.573
C -1.584 -1.115 -0.686
C -2.911 -0.838 -0.999
H -5.483 1.126 -0.251
H -5.516 -0.301 -0.917
H -4.847 0.935 -1.791
H -3.505 1.495 1.385
H -1.060 1.185 1.688
H 0.772 -2.284 -0.334
H 3.301 -2.070 -0.773
H 6.341 1.155 -0.616
H 3.211 1.979 0.740
H 0.992 1.715 1.171
H -1.172 -1.936 -1.267
H -3.443 -1.518 -1.667[\XYZ] | [V2000]
ChemNLP 3D
28 29 0 0 0 0 0 0 0 0999 V2000
-4.9721 0.5130 -0.8639 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.6116 0.1645 -0.3610 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9059 0.8501 0.6785 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.5163 0.6628 0.9449 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.8807 -0.2481 0.1234 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6973 -0.2518 0.2239 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3753 -1.3803 -0.1530 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7828 -1.2759 -0.3125 C 0 0 0 0 0 3 0 0 0 0 0 0
3.4613 -0.0970 -0.0714 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9999 -0.0547 -0.1370 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7224 -0.9745 -0.2847 O 0 0 0 0 0 1 0 0 0 0 0 0
5.4472 1.1335 -0.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7246 1.0149 0.4913 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3828 0.8984 0.5734 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.5839 -1.1151 -0.6859 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9105 -0.8383 -0.9992 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.4830 1.1255 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5159 -0.3008 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8469 0.9354 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5048 1.4950 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0596 1.1849 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7716 -2.2836 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 -2.0696 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3409 1.1545 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2112 1.9785 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9921 1.7148 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1723 -1.9362 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4432 -1.5177 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 17 1 0
1 18 1 0
1 19 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 20 1 0
4 5 1 0
4 21 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 14 1 0
7 8 1 0
7 22 1 0
8 9 1 0
8 23 1 0
9 10 1 0
9 13 1 0
10 11 1 0
10 12 1 0
12 24 1 0
13 14 1 0
13 25 1 0
14 26 1 0
15 16 1 0
15 27 1 0
16 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 29 0 0 0
M V30 BEGIN ATOM
M V30 1 N -4.972112 0.512980 -0.863882 0 VAL=4
M V30 2 C -3.611593 0.164498 -0.361036 0 VAL=3
M V30 3 C -2.905903 0.850148 0.678474 0 VAL=3
M V30 4 C -1.516288 0.662764 0.944864 0 VAL=3
M V30 5 C -0.880735 -0.248083 0.123416 0 VAL=3
M V30 6 C 0.697305 -0.251838 0.223861 0 VAL=3
M V30 7 C 1.375340 -1.380277 -0.152965 0 VAL=3
M V30 8 C 2.782763 -1.275906 -0.312468 0 VAL=3
M V30 9 C 3.461305 -0.097015 -0.071431 0 VAL=3
M V30 10 C 4.999930 -0.054710 -0.136995 0 VAL=3
M V30 11 O 5.722395 -0.974459 -0.284736 0 VAL=1
M V30 12 O 5.447190 1.133496 -0.245089 0
M V30 13 C 2.724633 1.014930 0.491325 0 VAL=3
M V30 14 C 1.382779 0.898430 0.573415 0 VAL=3
M V30 15 C -1.583866 -1.115086 -0.685943 0 VAL=3
M V30 16 C -2.910510 -0.838307 -0.999173 0 VAL=3
M V30 17 H -5.482993 1.125539 -0.251242 0
M V30 18 H -5.515893 -0.300812 -0.917035 0
M V30 19 H -4.846936 0.935432 -1.790855 0
M V30 20 H -3.504817 1.494995 1.384915 0
M V30 21 H -1.059606 1.184914 1.688106 0
M V30 22 H 0.771557 -2.283566 -0.334189 0
M V30 23 H 3.300708 -2.069566 -0.773375 0
M V30 24 H 6.340949 1.154540 -0.615638 0
M V30 25 H 3.211224 1.978504 0.739505 0
M V30 26 H 0.992144 1.714774 1.170719 0
M V30 27 H -1.172257 -1.936211 -1.267089 0
M V30 28 H -3.443190 -1.517709 -1.666506 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 17
M V30 3 1 1 18
M V30 4 1 1 19
M V30 5 1 2 3
M V30 6 1 2 16
M V30 7 1 3 4
M V30 8 1 3 20
M V30 9 1 4 5
M V30 10 1 4 21
M V30 11 1 5 6
M V30 12 1 5 15
M V30 13 1 6 7
M V30 14 1 6 14
M V30 15 1 7 8
M V30 16 1 7 22
M V30 17 1 8 9
M V30 18 1 8 23
M V30 19 1 9 10
M V30 20 1 9 13
M V30 21 1 10 11
M V30 22 1 10 12
M V30 23 1 12 24
M V30 24 1 13 14
M V30 25 1 13 25
M V30 26 1 14 26
M V30 27 1 15 16
M V30 28 1 15 27
M V30 29 1 16 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -707.588334 | -46.057649 |
d1cee6fe052ad4aa5761659706f8583b6613623bc905ca7c82e9003d06a2e21b | [H]OC(O)C1C([H])C([H])C(C2C([H])C([H])C(N([H])([H])[H])C([H])C2[H])C([H])C1[H] | [XYZ]
28
H12 C13 N1 O2
N -4.941 0.293 -0.526
C -3.459 0.058 -0.196
C -2.973 0.742 0.952
C -1.560 0.606 1.019
C -0.880 -0.129 0.029
C 0.626 -0.151 -0.018
C 1.351 -1.336 0.115
C 2.699 -1.339 0.034
C 3.474 -0.181 -0.006
C 5.013 -0.064 -0.102
O 5.642 -0.761 -0.808
O 5.470 0.833 0.760
C 2.790 0.984 -0.227
C 1.374 1.017 -0.136
C -1.497 -0.784 -1.043
C -2.891 -0.684 -1.216
H -5.415 0.192 0.378
H -5.291 -0.245 -1.313
H -5.139 1.203 -0.824
H -3.603 1.259 1.683
H -1.059 0.985 1.929
H 0.931 -2.324 0.267
H 3.158 -2.333 0.010
H 6.404 1.016 0.560
H 3.271 1.955 -0.321
H 0.765 1.860 -0.369
H -0.912 -1.382 -1.771
H -3.650 -1.139 -1.979[\XYZ] | [V2000]
ChemNLP 3D
28 29 0 0 0 0 0 0 0 0999 V2000
-4.9410 0.2927 -0.5262 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.4587 0.0584 -0.1957 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9732 0.7424 0.9516 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.5597 0.6056 1.0192 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.8799 -0.1294 0.0295 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6264 -0.1508 -0.0178 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3506 -1.3364 0.1151 C 0 0 0 0 0 3 0 0 0 0 0 0
2.6985 -1.3393 0.0336 C 0 0 0 0 0 3 0 0 0 0 0 0
3.4741 -0.1811 -0.0063 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0129 -0.0639 -0.1016 C 0 0 0 0 0 3 0 0 0 0 0 0
5.6424 -0.7613 -0.8082 O 0 0 0 0 0 1 0 0 0 0 0 0
5.4698 0.8332 0.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7903 0.9845 -0.2266 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3738 1.0168 -0.1361 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.4974 -0.7839 -1.0431 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8913 -0.6839 -1.2158 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.4152 0.1923 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2915 -0.2449 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1389 1.2030 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6035 1.2588 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0591 0.9846 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9310 -2.3235 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1576 -2.3332 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4044 1.0164 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2706 1.9554 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7647 1.8605 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9125 -1.3822 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6501 -1.1394 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 17 1 0
1 18 1 0
1 19 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 20 1 0
4 5 1 0
4 21 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 14 1 0
7 8 1 0
7 22 1 0
8 9 1 0
8 23 1 0
9 10 1 0
9 13 1 0
10 11 1 0
10 12 1 0
12 24 1 0
13 14 1 0
13 25 1 0
14 26 1 0
15 16 1 0
15 27 1 0
16 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 29 0 0 0
M V30 BEGIN ATOM
M V30 1 N -4.941025 0.292685 -0.526165 0 VAL=4
M V30 2 C -3.458748 0.058363 -0.195720 0 VAL=3
M V30 3 C -2.973156 0.742410 0.951625 0 VAL=3
M V30 4 C -1.559661 0.605616 1.019201 0 VAL=3
M V30 5 C -0.879935 -0.129404 0.029465 0 VAL=3
M V30 6 C 0.626375 -0.150761 -0.017768 0 VAL=3
M V30 7 C 1.350616 -1.336443 0.115140 0 VAL=3
M V30 8 C 2.698533 -1.339306 0.033603 0 VAL=3
M V30 9 C 3.474140 -0.181084 -0.006256 0 VAL=3
M V30 10 C 5.012935 -0.063885 -0.101614 0 VAL=3
M V30 11 O 5.642423 -0.761343 -0.808203 0 VAL=1
M V30 12 O 5.469849 0.833181 0.759941 0
M V30 13 C 2.790278 0.984498 -0.226648 0 VAL=3
M V30 14 C 1.373765 1.016758 -0.136125 0 VAL=3
M V30 15 C -1.497390 -0.783886 -1.043107 0 VAL=3
M V30 16 C -2.891312 -0.683937 -1.215819 0 VAL=3
M V30 17 H -5.415236 0.192328 0.377825 0
M V30 18 H -5.291470 -0.244898 -1.312854 0
M V30 19 H -5.138894 1.203007 -0.823927 0
M V30 20 H -3.603474 1.258767 1.683234 0
M V30 21 H -1.059121 0.984638 1.929099 0
M V30 22 H 0.931017 -2.323526 0.267128 0
M V30 23 H 3.157647 -2.333160 0.009512 0
M V30 24 H 6.404376 1.016421 0.559561 0
M V30 25 H 3.270635 1.955450 -0.321058 0
M V30 26 H 0.764678 1.860487 -0.369385 0
M V30 27 H -0.912482 -1.382188 -1.770563 0
M V30 28 H -3.650127 -1.139393 -1.978960 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 17
M V30 3 1 1 18
M V30 4 1 1 19
M V30 5 1 2 3
M V30 6 1 2 16
M V30 7 1 3 4
M V30 8 1 3 20
M V30 9 1 4 5
M V30 10 1 4 21
M V30 11 1 5 6
M V30 12 1 5 15
M V30 13 1 6 7
M V30 14 1 6 14
M V30 15 1 7 8
M V30 16 1 7 22
M V30 17 1 8 9
M V30 18 1 8 23
M V30 19 1 9 10
M V30 20 1 9 13
M V30 21 1 10 11
M V30 22 1 10 12
M V30 23 1 12 24
M V30 24 1 13 14
M V30 25 1 13 25
M V30 26 1 14 26
M V30 27 1 15 16
M V30 28 1 15 27
M V30 29 1 16 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -707.589122 | -46.05882 |
8fc6d7615e9995794d55598eff67e9c96a33b0b00fc8ea2d241b348fe94cebbf | [H]OC(O)C1C([H])C([H])C(C2C([H])C([H])C(N([H])([H])[H])C([H])C2[H])C([H])C1[H] | [XYZ]
28
H12 C13 N1 O2
N -4.818 0.586 0.031
C -3.500 0.115 -0.092
C -2.681 0.355 1.063
C -1.289 0.129 1.005
C -0.762 -0.353 -0.257
C 0.720 -0.342 -0.267
C 1.444 -1.491 -0.228
C 2.887 -1.361 -0.192
C 3.369 -0.096 -0.330
C 4.873 -0.008 0.184
O 5.446 -1.010 0.541
O 5.325 1.254 0.334
C 2.586 1.081 -0.569
C 1.247 1.026 -0.418
C -1.595 -0.648 -1.325
C -3.000 -0.330 -1.305
H -5.422 0.257 -0.671
H -4.959 1.652 -0.020
H -5.136 0.118 0.861
H -2.971 0.812 1.981
H -0.639 0.232 1.774
H 0.802 -2.342 0.049
H 3.514 -2.244 -0.113
H 6.163 1.082 0.882
H 3.041 2.053 -0.666
H 0.586 1.880 -0.526
H -1.133 -0.887 -2.338
H -3.438 -0.527 -2.290[\XYZ] | [V2000]
ChemNLP 3D
28 29 0 0 0 0 0 0 0 0999 V2000
-4.8184 0.5857 0.0314 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.4997 0.1153 -0.0923 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6807 0.3553 1.0635 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.2891 0.1292 1.0051 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7622 -0.3528 -0.2566 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7199 -0.3416 -0.2666 C 0 0 0 0 0 3 0 0 0 0 0 0
1.4435 -1.4905 -0.2281 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8870 -1.3611 -0.1924 C 0 0 0 0 0 3 0 0 0 0 0 0
3.3688 -0.0956 -0.3302 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8734 -0.0077 0.1841 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4460 -1.0097 0.5413 O 0 0 0 0 0 1 0 0 0 0 0 0
5.3247 1.2543 0.3337 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5858 1.0815 -0.5689 C 0 0 0 0 0 3 0 0 0 0 0 0
1.2467 1.0261 -0.4178 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.5950 -0.6479 -1.3252 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9997 -0.3304 -1.3054 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.4222 0.2570 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9595 1.6525 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1360 0.1181 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9711 0.8122 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6393 0.2316 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 -2.3418 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5143 -2.2440 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1635 1.0823 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0413 2.0529 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5862 1.8804 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1333 -0.8873 -2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4384 -0.5269 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 17 1 0
1 18 1 0
1 19 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 20 1 0
4 5 1 0
4 21 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 14 1 0
7 8 1 0
7 22 1 0
8 9 1 0
8 23 1 0
9 10 1 0
9 13 1 0
10 11 1 0
10 12 1 0
12 24 1 0
13 14 1 0
13 25 1 0
14 26 1 0
15 16 1 0
15 27 1 0
16 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 29 0 0 0
M V30 BEGIN ATOM
M V30 1 N -4.818400 0.585745 0.031427 0 VAL=4
M V30 2 C -3.499697 0.115287 -0.092285 0 VAL=3
M V30 3 C -2.680711 0.355307 1.063497 0 VAL=3
M V30 4 C -1.289121 0.129244 1.005086 0 VAL=3
M V30 5 C -0.762184 -0.352751 -0.256570 0 VAL=3
M V30 6 C 0.719857 -0.341565 -0.266585 0 VAL=3
M V30 7 C 1.443505 -1.490548 -0.228149 0 VAL=3
M V30 8 C 2.887004 -1.361075 -0.192420 0 VAL=3
M V30 9 C 3.368827 -0.095566 -0.330191 0 VAL=3
M V30 10 C 4.873419 -0.007690 0.184111 0 VAL=3
M V30 11 O 5.445984 -1.009684 0.541329 0 VAL=1
M V30 12 O 5.324695 1.254268 0.333688 0
M V30 13 C 2.585825 1.081496 -0.568854 0 VAL=3
M V30 14 C 1.246730 1.026068 -0.417787 0 VAL=3
M V30 15 C -1.595010 -0.647941 -1.325161 0 VAL=3
M V30 16 C -2.999690 -0.330414 -1.305374 0 VAL=3
M V30 17 H -5.422172 0.257047 -0.670746 0
M V30 18 H -4.959453 1.652476 -0.019731 0
M V30 19 H -5.135965 0.118123 0.861071 0
M V30 20 H -2.971055 0.812210 1.981313 0
M V30 21 H -0.639265 0.231645 1.773538 0
M V30 22 H 0.801797 -2.341835 0.048955 0
M V30 23 H 3.514349 -2.243991 -0.113123 0
M V30 24 H 6.163456 1.082335 0.881768 0
M V30 25 H 3.041325 2.052888 -0.666459 0
M V30 26 H 0.586224 1.880447 -0.525596 0
M V30 27 H -1.133304 -0.887328 -2.337814 0
M V30 28 H -3.438403 -0.526855 -2.290198 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 17
M V30 3 1 1 18
M V30 4 1 1 19
M V30 5 1 2 3
M V30 6 1 2 16
M V30 7 1 3 4
M V30 8 1 3 20
M V30 9 1 4 5
M V30 10 1 4 21
M V30 11 1 5 6
M V30 12 1 5 15
M V30 13 1 6 7
M V30 14 1 6 14
M V30 15 1 7 8
M V30 16 1 7 22
M V30 17 1 8 9
M V30 18 1 8 23
M V30 19 1 9 10
M V30 20 1 9 13
M V30 21 1 10 11
M V30 22 1 10 12
M V30 23 1 12 24
M V30 24 1 13 14
M V30 25 1 13 25
M V30 26 1 14 26
M V30 27 1 15 16
M V30 28 1 15 27
M V30 29 1 16 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -707.568612 | -46.039391 |
9bad4b3a1bdf28907ad86597ef0684b47edaea63d5869b1d7b11dd70990ed003 | [H]OC(O)C1C([H])C([H])C(C2C([H])C([H])C(N([H])([H])[H])C([H])C2[H])C([H])C1[H] | [XYZ]
28
H12 C13 N1 O2
N -5.058 0.184 -0.218
C -3.516 0.120 -0.254
C -2.857 0.712 0.862
C -1.481 0.603 0.873
C -0.797 -0.090 -0.183
C 0.661 -0.224 -0.040
C 1.405 -1.388 -0.196
C 2.791 -1.378 -0.218
C 3.430 -0.113 -0.073
C 4.914 -0.117 0.013
O 5.594 -1.124 0.038
O 5.447 1.153 0.005
C 2.722 1.087 0.176
C 1.357 1.013 0.199
C -1.503 -0.734 -1.191
C -2.862 -0.530 -1.261
H -5.418 -0.565 -1.048
H -5.367 1.260 -0.489
H -5.365 -0.182 0.821
H -3.420 1.127 1.679
H -0.892 0.987 1.743
H 0.906 -2.392 -0.220
H 3.400 -2.249 -0.441
H 6.385 1.001 -0.141
H 3.223 2.032 0.250
H 0.730 1.933 0.268
H -0.943 -1.257 -1.932
H -3.367 -1.106 -2.017[\XYZ] | [V2000]
ChemNLP 3D
28 29 0 0 0 0 0 0 0 0999 V2000
-5.0579 0.1845 -0.2184 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.5158 0.1203 -0.2543 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8567 0.7120 0.8618 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.4814 0.6032 0.8728 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7971 -0.0896 -0.1829 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6605 -0.2245 -0.0398 C 0 0 0 0 0 3 0 0 0 0 0 0
1.4048 -1.3878 -0.1960 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7911 -1.3784 -0.2185 C 0 0 0 0 0 3 0 0 0 0 0 0
3.4301 -0.1135 -0.0726 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9137 -0.1168 0.0126 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5943 -1.1240 0.0376 O 0 0 0 0 0 1 0 0 0 0 0 0
5.4466 1.1526 0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7216 1.0873 0.1764 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3571 1.0127 0.1991 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.5027 -0.7338 -1.1906 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8621 -0.5301 -1.2613 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.4180 -0.5646 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3670 1.2603 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3647 -0.1820 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4196 1.1270 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8915 0.9874 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9060 -2.3925 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4000 -2.2489 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3854 1.0012 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2231 2.0320 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7296 1.9332 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9429 -1.2567 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3673 -1.1064 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 17 1 0
1 18 1 0
1 19 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 20 1 0
4 5 1 0
4 21 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 14 1 0
7 8 1 0
7 22 1 0
8 9 1 0
8 23 1 0
9 10 1 0
9 13 1 0
10 11 1 0
10 12 1 0
12 24 1 0
13 14 1 0
13 25 1 0
14 26 1 0
15 16 1 0
15 27 1 0
16 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 29 0 0 0
M V30 BEGIN ATOM
M V30 1 N -5.057890 0.184470 -0.218410 0 VAL=4
M V30 2 C -3.515848 0.120349 -0.254333 0 VAL=3
M V30 3 C -2.856689 0.712020 0.861805 0 VAL=3
M V30 4 C -1.481424 0.603166 0.872778 0 VAL=3
M V30 5 C -0.797122 -0.089623 -0.182852 0 VAL=3
M V30 6 C 0.660510 -0.224452 -0.039766 0 VAL=3
M V30 7 C 1.404804 -1.387753 -0.196044 0 VAL=3
M V30 8 C 2.791089 -1.378448 -0.218496 0 VAL=3
M V30 9 C 3.430107 -0.113467 -0.072634 0 VAL=3
M V30 10 C 4.913661 -0.116776 0.012633 0 VAL=3
M V30 11 O 5.594289 -1.124021 0.037639 0 VAL=1
M V30 12 O 5.446579 1.152607 0.005286 0
M V30 13 C 2.721584 1.087300 0.176412 0 VAL=3
M V30 14 C 1.357093 1.012733 0.199144 0 VAL=3
M V30 15 C -1.502738 -0.733812 -1.190627 0 VAL=3
M V30 16 C -2.862053 -0.530052 -1.261304 0 VAL=3
M V30 17 H -5.417998 -0.564637 -1.048013 0
M V30 18 H -5.366978 1.260283 -0.489408 0
M V30 19 H -5.364709 -0.181992 0.820958 0
M V30 20 H -3.419571 1.126980 1.679253 0
M V30 21 H -0.891506 0.987440 1.743052 0
M V30 22 H 0.905959 -2.392461 -0.219775 0
M V30 23 H 3.399976 -2.248911 -0.441123 0
M V30 24 H 6.385401 1.001167 -0.140506 0
M V30 25 H 3.223092 2.031998 0.250462 0
M V30 26 H 0.729639 1.933198 0.268250 0
M V30 27 H -0.942886 -1.256728 -1.931579 0
M V30 28 H -3.367316 -1.106386 -2.016842 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 17
M V30 3 1 1 18
M V30 4 1 1 19
M V30 5 1 2 3
M V30 6 1 2 16
M V30 7 1 3 4
M V30 8 1 3 20
M V30 9 1 4 5
M V30 10 1 4 21
M V30 11 1 5 6
M V30 12 1 5 15
M V30 13 1 6 7
M V30 14 1 6 14
M V30 15 1 7 8
M V30 16 1 7 22
M V30 17 1 8 9
M V30 18 1 8 23
M V30 19 1 9 10
M V30 20 1 9 13
M V30 21 1 10 11
M V30 22 1 10 12
M V30 23 1 12 24
M V30 24 1 13 14
M V30 25 1 13 25
M V30 26 1 14 26
M V30 27 1 15 16
M V30 28 1 15 27
M V30 29 1 16 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -707.590565 | -46.056611 |
b57f69de500a6029f918cf6d4bc3ca9066b742991a73262a92088ee30c41e99a | [H].[H].[H]NC1C([H])C([H])C(C2C([H])C([H])C(C(O)O[H])C([H])C2[H])C([H])C1[H] | [XYZ]
28
H12 C13 N1 O2
N -5.046 0.067 -0.084
C -3.532 0.114 -0.181
C -2.806 0.887 0.713
C -1.430 0.729 0.728
C -0.760 -0.092 -0.196
C 0.696 -0.135 -0.177
C 1.365 -1.346 -0.285
C 2.741 -1.349 -0.262
C 3.427 -0.147 -0.064
C 4.960 -0.110 0.031
O 5.614 -1.069 -0.271
O 5.461 1.050 0.605
C 2.689 1.033 -0.002
C 1.329 1.062 -0.007
C -1.533 -0.783 -1.124
C -2.938 -0.695 -1.085
H -5.473 -0.847 -0.816
H -5.407 1.110 -0.313
H -5.232 -0.193 1.164
H -3.268 1.570 1.440
H -0.917 1.327 1.478
H 0.918 -2.296 -0.473
H 3.328 -2.295 -0.372
H 6.396 0.899 0.783
H 3.358 1.921 0.068
H 0.766 1.965 0.150
H -1.105 -1.357 -1.982
H -3.555 -1.295 -1.803[\XYZ] | [V2000]
ChemNLP 3D
28 27 0 0 0 0 0 0 0 0999 V2000
-5.0461 0.0667 -0.0840 N 0 0 0 0 0 2 0 0 0 0 0 0
-3.5316 0.1138 -0.1809 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8055 0.8871 0.7131 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.4299 0.7293 0.7278 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7600 -0.0924 -0.1961 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6964 -0.1351 -0.1769 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3653 -1.3463 -0.2846 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7414 -1.3488 -0.2622 C 0 0 0 0 0 3 0 0 0 0 0 0
3.4273 -0.1466 -0.0637 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9595 -0.1101 0.0306 C 0 0 0 0 0 3 0 0 0 0 0 0
5.6142 -1.0686 -0.2706 O 0 0 0 0 0 1 0 0 0 0 0 0
5.4607 1.0502 0.6053 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 1.0333 -0.0017 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3293 1.0622 -0.0069 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.5333 -0.7833 -1.1236 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9384 -0.6952 -1.0848 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.4730 -0.8474 -0.8157 H 0 0 0 0 0 15 0 0 0 0 0 0
-5.4070 1.1103 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2319 -0.1925 1.1635 H 0 0 0 0 0 15 0 0 0 0 0 0
-3.2683 1.5704 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9174 1.3266 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9181 -2.2955 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3278 -2.2954 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3956 0.8986 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 1.9213 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7662 1.9648 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1054 -1.3573 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5553 -1.2955 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 18 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 20 1 0
4 5 1 0
4 21 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 14 1 0
7 8 1 0
7 22 1 0
8 9 1 0
8 23 1 0
9 10 1 0
9 13 1 0
10 11 1 0
10 12 1 0
12 24 1 0
13 14 1 0
13 25 1 0
14 26 1 0
15 16 1 0
15 27 1 0
16 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 27 0 0 0
M V30 BEGIN ATOM
M V30 1 N -5.046135 0.066727 -0.083971 0 VAL=2
M V30 2 C -3.531604 0.113795 -0.180862 0 VAL=3
M V30 3 C -2.805542 0.887089 0.713106 0 VAL=3
M V30 4 C -1.429930 0.729338 0.727824 0 VAL=3
M V30 5 C -0.760021 -0.092383 -0.196118 0 VAL=3
M V30 6 C 0.696439 -0.135118 -0.176885 0 VAL=3
M V30 7 C 1.365310 -1.346251 -0.284615 0 VAL=3
M V30 8 C 2.741362 -1.348795 -0.262236 0 VAL=3
M V30 9 C 3.427346 -0.146581 -0.063722 0 VAL=3
M V30 10 C 4.959524 -0.110097 0.030592 0 VAL=3
M V30 11 O 5.614192 -1.068647 -0.270648 0 VAL=1
M V30 12 O 5.460665 1.050203 0.605324 0
M V30 13 C 2.689045 1.033257 -0.001739 0 VAL=3
M V30 14 C 1.329270 1.062214 -0.006880 0 VAL=3
M V30 15 C -1.533330 -0.783282 -1.123570 0 VAL=3
M V30 16 C -2.938404 -0.695194 -1.084796 0 VAL=3
M V30 17 H -5.473004 -0.847424 -0.815687 0 VAL=-1
M V30 18 H -5.406957 1.110332 -0.313380 0
M V30 19 H -5.231873 -0.192547 1.163544 0 VAL=-1
M V30 20 H -3.268348 1.570365 1.439938 0
M V30 21 H -0.917364 1.326596 1.477652 0
M V30 22 H 0.918117 -2.295542 -0.473290 0
M V30 23 H 3.327785 -2.295365 -0.371757 0
M V30 24 H 6.395567 0.898644 0.783413 0
M V30 25 H 3.358465 1.921258 0.067871 0
M V30 26 H 0.766172 1.964824 0.149524 0
M V30 27 H -1.105438 -1.357302 -1.981632 0
M V30 28 H -3.555274 -1.295473 -1.803039 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 18
M V30 3 1 2 3
M V30 4 1 2 16
M V30 5 1 3 4
M V30 6 1 3 20
M V30 7 1 4 5
M V30 8 1 4 21
M V30 9 1 5 6
M V30 10 1 5 15
M V30 11 1 6 7
M V30 12 1 6 14
M V30 13 1 7 8
M V30 14 1 7 22
M V30 15 1 8 9
M V30 16 1 8 23
M V30 17 1 9 10
M V30 18 1 9 13
M V30 19 1 10 11
M V30 20 1 10 12
M V30 21 1 12 24
M V30 22 1 13 14
M V30 23 1 13 25
M V30 24 1 14 26
M V30 25 1 15 16
M V30 26 1 15 27
M V30 27 1 16 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -707.557706 | -46.025192 |
ff5d1d6ac457cf474943bd06799b9077bd005d28e49030f5b14b987e4343930f | [H]OC(O)C1C([H])C([H])C(C2C([H])C([H])C(N([H])([H])[H])C([H])C2[H])C([H])C1[H] | [XYZ]
28
H12 C13 N1 O2
N -5.052 0.041 -0.202
C -3.576 0.000 -0.172
C -2.910 0.826 0.719
C -1.520 0.816 0.724
C -0.815 -0.010 -0.149
C 0.666 -0.037 -0.126
C 1.360 -1.231 -0.364
C 2.739 -1.259 -0.313
C 3.473 -0.100 -0.030
C 4.960 -0.179 0.016
O 5.585 -1.188 -0.157
O 5.535 0.992 0.299
C 2.789 1.087 0.196
C 1.409 1.114 0.161
C -1.517 -0.813 -1.059
C -2.898 -0.803 -1.080
H -5.392 -0.030 -1.168
H -5.369 0.928 0.230
H -5.415 -0.749 0.363
H -3.435 1.467 1.412
H -1.002 1.439 1.448
H 0.835 -2.153 -0.538
H 3.276 -2.190 -0.464
H 6.494 0.853 0.379
H 3.325 2.018 0.394
H 0.898 2.052 0.362
H -0.984 -1.440 -1.760
H -3.457 -1.398 -1.780[\XYZ] | [V2000]
ChemNLP 3D
28 29 0 0 0 0 0 0 0 0999 V2000
-5.0517 0.0405 -0.2022 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.5759 0.0003 -0.1717 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9098 0.8256 0.7194 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.5195 0.8163 0.7242 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.8147 -0.0096 -0.1492 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6658 -0.0373 -0.1256 C 0 0 0 0 0 3 0 0 0 0 0 0
1.3598 -1.2308 -0.3645 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7388 -1.2589 -0.3134 C 0 0 0 0 0 3 0 0 0 0 0 0
3.4727 -0.0998 -0.0298 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9596 -0.1792 0.0155 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5846 -1.1881 -0.1572 O 0 0 0 0 0 1 0 0 0 0 0 0
5.5348 0.9919 0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7893 1.0867 0.1960 C 0 0 0 0 0 3 0 0 0 0 0 0
1.4085 1.1137 0.1610 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.5169 -0.8130 -1.0589 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8983 -0.8028 -1.0803 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.3925 -0.0304 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3685 0.9281 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4153 -0.7490 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4354 1.4672 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0021 1.4390 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 -2.1528 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2757 -2.1904 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4944 0.8530 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3251 2.0178 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8983 2.0516 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 -1.4400 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4573 -1.3978 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 17 1 0
1 18 1 0
1 19 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 20 1 0
4 5 1 0
4 21 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 14 1 0
7 8 1 0
7 22 1 0
8 9 1 0
8 23 1 0
9 10 1 0
9 13 1 0
10 11 1 0
10 12 1 0
12 24 1 0
13 14 1 0
13 25 1 0
14 26 1 0
15 16 1 0
15 27 1 0
16 28 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 29 0 0 0
M V30 BEGIN ATOM
M V30 1 N -5.051675 0.040547 -0.202191 0 VAL=4
M V30 2 C -3.575945 0.000322 -0.171705 0 VAL=3
M V30 3 C -2.909849 0.825587 0.719403 0 VAL=3
M V30 4 C -1.519522 0.816348 0.724210 0 VAL=3
M V30 5 C -0.814724 -0.009551 -0.149216 0 VAL=3
M V30 6 C 0.665760 -0.037293 -0.125576 0 VAL=3
M V30 7 C 1.359769 -1.230828 -0.364463 0 VAL=3
M V30 8 C 2.738788 -1.258910 -0.313437 0 VAL=3
M V30 9 C 3.472738 -0.099825 -0.029801 0 VAL=3
M V30 10 C 4.959634 -0.179180 0.015515 0 VAL=3
M V30 11 O 5.584642 -1.188130 -0.157215 0 VAL=1
M V30 12 O 5.534828 0.991877 0.298674 0
M V30 13 C 2.789323 1.086700 0.195978 0 VAL=3
M V30 14 C 1.408542 1.113720 0.161029 0 VAL=3
M V30 15 C -1.516880 -0.813041 -1.058889 0 VAL=3
M V30 16 C -2.898277 -0.802831 -1.080267 0 VAL=3
M V30 17 H -5.392467 -0.030358 -1.167625 0
M V30 18 H -5.368512 0.928061 0.230459 0
M V30 19 H -5.415274 -0.749046 0.362768 0
M V30 20 H -3.435433 1.467237 1.412067 0
M V30 21 H -1.002086 1.438977 1.447653 0
M V30 22 H 0.835129 -2.152805 -0.538218 0
M V30 23 H 3.275693 -2.190378 -0.464026 0
M V30 24 H 6.494393 0.853028 0.379014 0
M V30 25 H 3.325090 2.017831 0.393658 0
M V30 26 H 0.898255 2.051577 0.362162 0
M V30 27 H -0.983690 -1.440001 -1.760397 0
M V30 28 H -3.457326 -1.397825 -1.780435 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 17
M V30 3 1 1 18
M V30 4 1 1 19
M V30 5 1 2 3
M V30 6 1 2 16
M V30 7 1 3 4
M V30 8 1 3 20
M V30 9 1 4 5
M V30 10 1 4 21
M V30 11 1 5 6
M V30 12 1 5 15
M V30 13 1 6 7
M V30 14 1 6 14
M V30 15 1 7 8
M V30 16 1 7 22
M V30 17 1 8 9
M V30 18 1 8 23
M V30 19 1 9 10
M V30 20 1 9 13
M V30 21 1 10 11
M V30 22 1 10 12
M V30 23 1 12 24
M V30 24 1 13 14
M V30 25 1 13 25
M V30 26 1 14 26
M V30 27 1 15 16
M V30 28 1 15 27
M V30 29 1 16 28
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -707.651395 | -46.113147 |
75c4687d71774db69dc5b9b87ffcbd3400afdd8a0a3018b37069e0a93a9b64af | [H]C1C([H])C([H])C2C(NC3C(C([H])C([H])C([H])C3C([H])([H])[H])C2N([H])([H])C2C([H])C([H])C(C(O)O)C([H])C2[H])C1[H] | [XYZ]
41
H16 C21 N2 O2
C -4.753 -1.154 -0.759
C -3.444 -1.637 -0.209
C -3.159 -2.968 -0.048
C -1.915 -3.383 0.468
C -0.957 -2.470 0.821
C -1.200 -1.079 0.672
C -0.294 -0.065 0.999
N 1.035 -0.429 1.510
C 2.108 -0.323 0.487
C 3.259 0.375 0.823
C 4.267 0.476 -0.126
C 4.114 -0.109 -1.376
C 5.298 0.019 -2.476
O 5.019 -0.550 -3.520
O 6.251 0.657 -2.055
C 2.954 -0.806 -1.683
C 1.932 -0.921 -0.751
C -0.600 1.286 0.810
C 0.273 2.367 1.100
C -0.119 3.660 0.874
C -1.397 3.947 0.353
C -2.268 2.933 0.065
C -1.900 1.581 0.280
N -2.782 0.626 -0.026
C -2.469 -0.660 0.149
H -4.583 -0.596 -1.681
H -5.426 -1.986 -0.965
H -5.227 -0.474 -0.049
H -3.890 -3.721 -0.319
H -1.718 -4.442 0.583
H -0.006 -2.817 1.213
H 1.282 0.183 2.286
H 1.008 -1.389 1.850
H 3.362 0.821 1.808
H 5.182 1.013 0.098
H 2.855 -1.258 -2.665
H 1.018 -1.457 -0.979
H 1.262 2.165 1.495
H 0.560 4.475 1.095
H -1.679 4.980 0.184
H -3.255 3.130 -0.337[\XYZ] | [V2000]
ChemNLP 3D
41 44 0 0 0 0 0 0 0 0999 V2000
-4.7531 -1.1543 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4443 -1.6373 -0.2090 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.1586 -2.9684 -0.0483 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.9147 -3.3827 0.4682 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9572 -2.4699 0.8212 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.1999 -1.0792 0.6722 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2941 -0.0650 0.9992 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0354 -0.4289 1.5101 N 0 0 0 0 0 4 0 0 0 0 0 0
2.1085 -0.3230 0.4874 C 0 0 0 0 0 3 0 0 0 0 0 0
3.2587 0.3754 0.8234 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2668 0.4759 -0.1260 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1143 -0.1087 -1.3755 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2983 0.0185 -2.4755 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0192 -0.5496 -3.5203 O 0 0 0 0 0 1 0 0 0 0 0 0
6.2507 0.6575 -2.0545 O 0 0 0 0 0 1 0 0 0 0 0 0
2.9542 -0.8064 -1.6831 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9320 -0.9212 -0.7509 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.5998 1.2865 0.8097 C 0 0 0 0 0 3 0 0 0 0 0 0
0.2727 2.3667 1.0996 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1186 3.6595 0.8740 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.3972 3.9471 0.3532 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.2683 2.9331 0.0647 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.9001 1.5813 0.2800 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.7823 0.6259 -0.0258 N 0 0 0 0 0 2 0 0 0 0 0 0
-2.4692 -0.6596 0.1490 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.5829 -0.5958 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4259 -1.9857 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2268 -0.4745 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8904 -3.7212 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7177 -4.4425 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0055 -2.8170 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 0.1831 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0083 -1.3892 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 0.8214 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 1.0131 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8554 -1.2577 -2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0180 -1.4566 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2620 2.1647 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5604 4.4750 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 4.9798 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2551 3.1301 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 26 1 0
1 27 1 0
1 28 1 0
2 3 1 0
2 25 1 0
3 4 1 0
3 29 1 0
4 5 1 0
4 30 1 0
5 6 1 0
5 31 1 0
6 7 1 0
6 25 1 0
7 8 1 0
7 18 1 0
8 9 1 0
8 32 1 0
8 33 1 0
9 10 1 0
9 17 1 0
10 11 1 0
10 34 1 0
11 12 1 0
11 35 1 0
12 13 1 0
12 16 1 0
13 14 1 0
13 15 1 0
16 17 1 0
16 36 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
23 24 1 0
24 25 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 44 0 0 0
M V30 BEGIN ATOM
M V30 1 C -4.753126 -1.154341 -0.759372 0
M V30 2 C -3.444303 -1.637294 -0.209011 0 VAL=3
M V30 3 C -3.158557 -2.968398 -0.048319 0 VAL=3
M V30 4 C -1.914693 -3.382684 0.468204 0 VAL=3
M V30 5 C -0.957198 -2.469896 0.821193 0 VAL=3
M V30 6 C -1.199922 -1.079243 0.672166 0 VAL=3
M V30 7 C -0.294098 -0.064973 0.999162 0 VAL=3
M V30 8 N 1.035430 -0.428917 1.510068 0 VAL=4
M V30 9 C 2.108459 -0.323040 0.487416 0 VAL=3
M V30 10 C 3.258669 0.375393 0.823371 0 VAL=3
M V30 11 C 4.266845 0.475936 -0.126018 0 VAL=3
M V30 12 C 4.114326 -0.108726 -1.375520 0 VAL=3
M V30 13 C 5.298315 0.018506 -2.475540 0 VAL=3
M V30 14 O 5.019192 -0.549611 -3.520323 0 VAL=1
M V30 15 O 6.250681 0.657465 -2.054518 0 VAL=1
M V30 16 C 2.954188 -0.806390 -1.683102 0 VAL=3
M V30 17 C 1.931984 -0.921243 -0.750894 0 VAL=3
M V30 18 C -0.599769 1.286456 0.809693 0 VAL=3
M V30 19 C 0.272730 2.366729 1.099591 0 VAL=3
M V30 20 C -0.118627 3.659524 0.874037 0 VAL=3
M V30 21 C -1.397152 3.947071 0.353187 0 VAL=3
M V30 22 C -2.268334 2.933054 0.064726 0 VAL=3
M V30 23 C -1.900118 1.581272 0.280034 0 VAL=3
M V30 24 N -2.782335 0.625889 -0.025841 0 VAL=2
M V30 25 C -2.469222 -0.659587 0.148959 0 VAL=3
M V30 26 H -4.582860 -0.595809 -1.681346 0
M V30 27 H -5.425946 -1.985685 -0.964561 0
M V30 28 H -5.226785 -0.474476 -0.049468 0
M V30 29 H -3.890435 -3.721219 -0.318943 0
M V30 30 H -1.717690 -4.442452 0.583238 0
M V30 31 H -0.005508 -2.816956 1.213428 0
M V30 32 H 1.281510 0.183075 2.285843 0
M V30 33 H 1.008324 -1.389189 1.849731 0
M V30 34 H 3.361771 0.821361 1.807540 0
M V30 35 H 5.182399 1.013133 0.097987 0
M V30 36 H 2.855450 -1.257717 -2.664761 0
M V30 37 H 1.018049 -1.456570 -0.979188 0
M V30 38 H 1.262003 2.164682 1.495411 0
M V30 39 H 0.560364 4.475006 1.094848 0
M V30 40 H -1.678923 4.979793 0.183929 0
M V30 41 H -3.255088 3.130070 -0.337038 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 26
M V30 3 1 1 27
M V30 4 1 1 28
M V30 5 1 2 3
M V30 6 1 2 25
M V30 7 1 3 4
M V30 8 1 3 29
M V30 9 1 4 5
M V30 10 1 4 30
M V30 11 1 5 6
M V30 12 1 5 31
M V30 13 1 6 7
M V30 14 1 6 25
M V30 15 1 7 8
M V30 16 1 7 18
M V30 17 1 8 9
M V30 18 1 8 32
M V30 19 1 8 33
M V30 20 1 9 10
M V30 21 1 9 17
M V30 22 1 10 11
M V30 23 1 10 34
M V30 24 1 11 12
M V30 25 1 11 35
M V30 26 1 12 13
M V30 27 1 12 16
M V30 28 1 13 14
M V30 29 1 13 15
M V30 30 1 16 17
M V30 31 1 16 36
M V30 32 1 17 37
M V30 33 1 18 19
M V30 34 1 18 23
M V30 35 1 19 20
M V30 36 1 19 38
M V30 37 1 20 21
M V30 38 1 20 39
M V30 39 1 21 22
M V30 40 1 21 40
M V30 41 1 22 23
M V30 42 1 22 41
M V30 43 1 23 24
M V30 44 1 24 25
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,069.839563 | -68.740665 |
ab0e61f2d66bb39cfe503e1d5a8abfff3f6a1fd06f925308e2a6638539f860ca | [H].[H].[H].[H]C1C([H])C([H])C2C(NC3C(C)C([H])C([H])C([H])C3C2N([H])([H])C2C([H])C([H])C(C(O)O)C([H])C2[H])C1[H] | [XYZ]
41
H16 C21 N2 O2
C -5.081 -1.060 -0.136
C -3.634 -1.628 0.023
C -3.296 -2.959 0.087
C -2.019 -3.357 0.532
C -0.992 -2.415 0.631
C -1.260 -1.041 0.498
C -0.274 0.003 0.791
N 1.058 -0.396 1.246
C 2.179 -0.283 0.297
C 3.381 0.216 0.828
C 4.537 0.277 -0.010
C 4.426 -0.120 -1.355
C 5.718 -0.136 -2.405
O 5.535 -0.907 -3.367
O 6.635 0.641 -2.039
C 3.126 -0.425 -1.959
C 2.033 -0.610 -1.101
C -0.690 1.276 0.625
C 0.097 2.410 0.946
C -0.413 3.661 0.928
C -1.763 3.931 0.575
C -2.607 2.893 0.235
C -2.066 1.550 0.216
N -2.929 0.578 0.003
C -2.568 -0.692 0.152
H -4.986 0.942 -0.153
H -5.227 -1.964 -1.649
H -6.193 -1.696 1.439
H -4.107 -3.699 -0.055
H -1.699 -4.373 0.573
H 0.101 -2.734 0.725
H 1.405 0.136 2.068
H 0.930 -1.429 1.464
H 3.521 0.448 1.880
H 5.469 0.679 0.564
H 3.079 -0.659 -3.028
H 1.015 -0.908 -1.463
H 1.180 2.404 1.233
H 0.184 4.510 1.128
H -2.119 5.006 0.455
H -3.680 3.062 -0.038[\XYZ] | [V2000]
ChemNLP 3D
41 41 0 0 0 0 0 0 0 0999 V2000
-5.0807 -1.0604 -0.1359 C 0 0 0 0 0 1 0 0 0 0 0 0
-3.6337 -1.6280 0.0234 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.2963 -2.9588 0.0866 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.0192 -3.3567 0.5321 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9921 -2.4149 0.6308 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.2604 -1.0407 0.4977 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2744 0.0029 0.7912 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0575 -0.3955 1.2463 N 0 0 0 0 0 4 0 0 0 0 0 0
2.1790 -0.2831 0.2972 C 0 0 0 0 0 3 0 0 0 0 0 0
3.3806 0.2157 0.8277 C 0 0 0 0 0 3 0 0 0 0 0 0
4.5367 0.2766 -0.0104 C 0 0 0 0 0 3 0 0 0 0 0 0
4.4261 -0.1198 -1.3550 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7179 -0.1361 -2.4054 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5352 -0.9074 -3.3671 O 0 0 0 0 0 1 0 0 0 0 0 0
6.6346 0.6413 -2.0394 O 0 0 0 0 0 1 0 0 0 0 0 0
3.1263 -0.4251 -1.9586 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0326 -0.6100 -1.1011 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.6895 1.2757 0.6248 C 0 0 0 0 0 3 0 0 0 0 0 0
0.0974 2.4102 0.9463 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4129 3.6611 0.9280 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.7628 3.9311 0.5747 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6067 2.8933 0.2349 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.0661 1.5495 0.2156 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9287 0.5781 0.0025 N 0 0 0 0 0 2 0 0 0 0 0 0
-2.5676 -0.6917 0.1517 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.9862 0.9423 -0.1534 H 0 0 0 0 0 15 0 0 0 0 0 0
-5.2271 -1.9639 -1.6492 H 0 0 0 0 0 15 0 0 0 0 0 0
-6.1934 -1.6957 1.4388 H 0 0 0 0 0 15 0 0 0 0 0 0
-4.1072 -3.6986 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6993 -4.3727 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 -2.7345 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 0.1363 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9296 -1.4293 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5208 0.4479 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4686 0.6789 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0787 -0.6586 -3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0147 -0.9084 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1801 2.4043 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1838 4.5098 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1191 5.0064 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6798 3.0615 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 25 1 0
3 4 1 0
3 29 1 0
4 5 1 0
4 30 1 0
5 6 1 0
5 31 1 0
6 7 1 0
6 25 1 0
7 8 1 0
7 18 1 0
8 9 1 0
8 32 1 0
8 33 1 0
9 10 1 0
9 17 1 0
10 11 1 0
10 34 1 0
11 12 1 0
11 35 1 0
12 13 1 0
12 16 1 0
13 14 1 0
13 15 1 0
16 17 1 0
16 36 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
23 24 1 0
24 25 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C -5.080743 -1.060407 -0.135888 0 VAL=1
M V30 2 C -3.633658 -1.627952 0.023381 0 VAL=3
M V30 3 C -3.296304 -2.958756 0.086568 0 VAL=3
M V30 4 C -2.019209 -3.356706 0.532126 0 VAL=3
M V30 5 C -0.992148 -2.414943 0.630791 0 VAL=3
M V30 6 C -1.260438 -1.040748 0.497741 0 VAL=3
M V30 7 C -0.274396 0.002938 0.791219 0 VAL=3
M V30 8 N 1.057542 -0.395520 1.246309 0 VAL=4
M V30 9 C 2.179007 -0.283090 0.297212 0 VAL=3
M V30 10 C 3.380582 0.215736 0.827688 0 VAL=3
M V30 11 C 4.536723 0.276551 -0.010431 0 VAL=3
M V30 12 C 4.426059 -0.119761 -1.354995 0 VAL=3
M V30 13 C 5.717865 -0.136085 -2.405369 0 VAL=3
M V30 14 O 5.535163 -0.907392 -3.367119 0 VAL=1
M V30 15 O 6.634585 0.641262 -2.039436 0 VAL=1
M V30 16 C 3.126346 -0.425057 -1.958582 0 VAL=3
M V30 17 C 2.032580 -0.610024 -1.101139 0 VAL=3
M V30 18 C -0.689542 1.275694 0.624754 0 VAL=3
M V30 19 C 0.097449 2.410218 0.946329 0 VAL=3
M V30 20 C -0.412908 3.661079 0.928015 0 VAL=3
M V30 21 C -1.762758 3.931050 0.574694 0 VAL=3
M V30 22 C -2.606747 2.893268 0.234852 0 VAL=3
M V30 23 C -2.066099 1.549537 0.215583 0 VAL=3
M V30 24 N -2.928669 0.578103 0.002549 0 VAL=2
M V30 25 C -2.567627 -0.691655 0.151679 0 VAL=3
M V30 26 H -4.986230 0.942293 -0.153381 0 VAL=-1
M V30 27 H -5.227122 -1.963915 -1.649250 0 VAL=-1
M V30 28 H -6.193408 -1.695719 1.438768 0 VAL=-1
M V30 29 H -4.107157 -3.698561 -0.054726 0
M V30 30 H -1.699300 -4.372749 0.573245 0
M V30 31 H 0.100971 -2.734475 0.724501 0
M V30 32 H 1.404574 0.136253 2.067720 0
M V30 33 H 0.929637 -1.429299 1.463952 0
M V30 34 H 3.520838 0.447910 1.879948 0
M V30 35 H 5.468623 0.678920 0.563684 0
M V30 36 H 3.078736 -0.658577 -3.028351 0
M V30 37 H 1.014747 -0.908412 -1.462589 0
M V30 38 H 1.180128 2.404335 1.232890 0
M V30 39 H 0.183758 4.509811 1.128323 0
M V30 40 H -2.119083 5.006421 0.455472 0
M V30 41 H -3.679800 3.061542 -0.037659 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 25
M V30 4 1 3 4
M V30 5 1 3 29
M V30 6 1 4 5
M V30 7 1 4 30
M V30 8 1 5 6
M V30 9 1 5 31
M V30 10 1 6 7
M V30 11 1 6 25
M V30 12 1 7 8
M V30 13 1 7 18
M V30 14 1 8 9
M V30 15 1 8 32
M V30 16 1 8 33
M V30 17 1 9 10
M V30 18 1 9 17
M V30 19 1 10 11
M V30 20 1 10 34
M V30 21 1 11 12
M V30 22 1 11 35
M V30 23 1 12 13
M V30 24 1 12 16
M V30 25 1 13 14
M V30 26 1 13 15
M V30 27 1 16 17
M V30 28 1 16 36
M V30 29 1 17 37
M V30 30 1 18 19
M V30 31 1 18 23
M V30 32 1 19 20
M V30 33 1 19 38
M V30 34 1 20 21
M V30 35 1 20 39
M V30 36 1 21 22
M V30 37 1 21 40
M V30 38 1 22 23
M V30 39 1 22 41
M V30 40 1 23 24
M V30 41 1 24 25
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,069.365221 | -68.293214 |
32bb7e7caa36a9eccca0b3c6d9230ccd105b9666f47c729efd402a2387f05e0c | [H]C1C([H])C([H])C2C(NC3C(C([H])C([H])C([H])C3C([H])([H])[H])C2N([H])([H])C2C([H])C([H])C(C(O)O)C([H])C2[H])C1[H] | [XYZ]
41
H16 C21 N2 O2
C -4.698 -1.175 -0.839
C -3.398 -1.640 -0.252
C -3.111 -2.968 -0.083
C -1.876 -3.382 0.447
C -0.941 -2.459 0.836
C -1.188 -1.071 0.687
C -0.293 -0.056 1.031
N 1.032 -0.432 1.546
C 2.097 -0.342 0.523
C 3.222 0.413 0.815
C 4.229 0.501 -0.137
C 4.078 -0.117 -1.372
C 5.246 0.013 -2.488
O 4.943 -0.546 -3.534
O 6.211 0.646 -2.091
C 2.933 -0.856 -1.641
C 1.925 -0.973 -0.700
C -0.596 1.298 0.832
C 0.274 2.372 1.135
C -0.102 3.668 0.888
C -1.378 3.956 0.349
C -2.251 2.948 0.065
C -1.883 1.593 0.285
N -2.761 0.639 -0.037
C -2.447 -0.651 0.142
H -4.514 -0.790 -1.871
H -5.448 -1.987 -0.878
H -5.104 -0.329 -0.243
H -3.834 -3.726 -0.373
H -1.670 -4.437 0.536
H 0.016 -2.787 1.243
H 1.292 0.180 2.319
H 1.008 -1.384 1.900
H 3.308 0.889 1.793
H 5.135 1.061 0.068
H 2.825 -1.329 -2.613
H 1.021 -1.549 -0.894
H 1.242 2.161 1.570
H 0.592 4.472 1.105
H -1.643 4.995 0.174
H -3.234 3.140 -0.343[\XYZ] | [V2000]
ChemNLP 3D
41 44 0 0 0 0 0 0 0 0999 V2000
-4.6977 -1.1745 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3984 -1.6400 -0.2517 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.1110 -2.9683 -0.0833 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.8756 -3.3820 0.4468 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9412 -2.4586 0.8358 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.1876 -1.0707 0.6867 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2932 -0.0563 1.0307 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0323 -0.4324 1.5462 N 0 0 0 0 0 4 0 0 0 0 0 0
2.0973 -0.3422 0.5233 C 0 0 0 0 0 3 0 0 0 0 0 0
3.2223 0.4130 0.8152 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2293 0.5008 -0.1368 C 0 0 0 0 0 3 0 0 0 0 0 0
4.0781 -0.1166 -1.3721 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2459 0.0125 -2.4884 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9431 -0.5462 -3.5339 O 0 0 0 0 0 1 0 0 0 0 0 0
6.2113 0.6458 -2.0907 O 0 0 0 0 0 1 0 0 0 0 0 0
2.9325 -0.8558 -1.6408 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9246 -0.9733 -0.7002 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.5956 1.2979 0.8320 C 0 0 0 0 0 3 0 0 0 0 0 0
0.2739 2.3721 1.1348 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1016 3.6676 0.8877 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.3780 3.9557 0.3492 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.2513 2.9484 0.0646 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.8829 1.5929 0.2848 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.7611 0.6392 -0.0365 N 0 0 0 0 0 2 0 0 0 0 0 0
-2.4474 -0.6509 0.1417 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.5143 -0.7901 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 -1.9873 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1035 -0.3295 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8344 -3.7256 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6702 -4.4367 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0161 -2.7871 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2920 0.1797 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0077 -1.3844 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3085 0.8891 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1355 1.0609 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8255 -1.3288 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0214 -1.5495 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2422 2.1608 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5922 4.4723 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6434 4.9954 0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2336 3.1405 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 26 1 0
1 27 1 0
1 28 1 0
2 3 1 0
2 25 1 0
3 4 1 0
3 29 1 0
4 5 1 0
4 30 1 0
5 6 1 0
5 31 1 0
6 7 1 0
6 25 1 0
7 8 1 0
7 18 1 0
8 9 1 0
8 32 1 0
8 33 1 0
9 10 1 0
9 17 1 0
10 11 1 0
10 34 1 0
11 12 1 0
11 35 1 0
12 13 1 0
12 16 1 0
13 14 1 0
13 15 1 0
16 17 1 0
16 36 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
23 24 1 0
24 25 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 44 0 0 0
M V30 BEGIN ATOM
M V30 1 C -4.697683 -1.174535 -0.838689 0
M V30 2 C -3.398363 -1.639950 -0.251749 0 VAL=3
M V30 3 C -3.111026 -2.968343 -0.083309 0 VAL=3
M V30 4 C -1.875633 -3.382010 0.446807 0 VAL=3
M V30 5 C -0.941221 -2.458587 0.835833 0 VAL=3
M V30 6 C -1.187587 -1.070658 0.686681 0 VAL=3
M V30 7 C -0.293179 -0.056313 1.030699 0 VAL=3
M V30 8 N 1.032330 -0.432438 1.546172 0 VAL=4
M V30 9 C 2.097306 -0.342244 0.523323 0 VAL=3
M V30 10 C 3.222278 0.412964 0.815164 0 VAL=3
M V30 11 C 4.229297 0.500783 -0.136810 0 VAL=3
M V30 12 C 4.078053 -0.116558 -1.372074 0 VAL=3
M V30 13 C 5.245853 0.012520 -2.488371 0 VAL=3
M V30 14 O 4.943094 -0.546157 -3.533946 0 VAL=1
M V30 15 O 6.211273 0.645753 -2.090661 0 VAL=1
M V30 16 C 2.932535 -0.855839 -1.640809 0 VAL=3
M V30 17 C 1.924628 -0.973320 -0.700225 0 VAL=3
M V30 18 C -0.595585 1.297939 0.831964 0 VAL=3
M V30 19 C 0.273891 2.372067 1.134799 0 VAL=3
M V30 20 C -0.101578 3.667610 0.887687 0 VAL=3
M V30 21 C -1.378040 3.955661 0.349188 0 VAL=3
M V30 22 C -2.251269 2.948402 0.064632 0 VAL=3
M V30 23 C -1.882879 1.592943 0.284796 0 VAL=3
M V30 24 N -2.761111 0.639250 -0.036539 0 VAL=2
M V30 25 C -2.447414 -0.650904 0.141692 0 VAL=3
M V30 26 H -4.514315 -0.790090 -1.870771 0
M V30 27 H -5.447673 -1.987295 -0.878266 0
M V30 28 H -5.103527 -0.329485 -0.243224 0
M V30 29 H -3.834442 -3.725627 -0.372809 0
M V30 30 H -1.670205 -4.436705 0.536259 0
M V30 31 H 0.016087 -2.787137 1.242594 0
M V30 32 H 1.292033 0.179673 2.318916 0
M V30 33 H 1.007673 -1.384416 1.899585 0
M V30 34 H 3.308490 0.889069 1.792577 0
M V30 35 H 5.135465 1.060940 0.067536 0
M V30 36 H 2.825474 -1.328835 -2.613338 0
M V30 37 H 1.021356 -1.549466 -0.894019 0
M V30 38 H 1.242172 2.160839 1.569614 0
M V30 39 H 0.592201 4.472299 1.104785 0
M V30 40 H -1.643437 4.995444 0.173580 0
M V30 41 H -3.233564 3.140481 -0.342671 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 26
M V30 3 1 1 27
M V30 4 1 1 28
M V30 5 1 2 3
M V30 6 1 2 25
M V30 7 1 3 4
M V30 8 1 3 29
M V30 9 1 4 5
M V30 10 1 4 30
M V30 11 1 5 6
M V30 12 1 5 31
M V30 13 1 6 7
M V30 14 1 6 25
M V30 15 1 7 8
M V30 16 1 7 18
M V30 17 1 8 9
M V30 18 1 8 32
M V30 19 1 8 33
M V30 20 1 9 10
M V30 21 1 9 17
M V30 22 1 10 11
M V30 23 1 10 34
M V30 24 1 11 12
M V30 25 1 11 35
M V30 26 1 12 13
M V30 27 1 12 16
M V30 28 1 13 14
M V30 29 1 13 15
M V30 30 1 16 17
M V30 31 1 16 36
M V30 32 1 17 37
M V30 33 1 18 19
M V30 34 1 18 23
M V30 35 1 19 20
M V30 36 1 19 38
M V30 37 1 20 21
M V30 38 1 20 39
M V30 39 1 21 22
M V30 40 1 21 40
M V30 41 1 22 23
M V30 42 1 22 41
M V30 43 1 23 24
M V30 44 1 24 25
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,069.837246 | -68.739137 |
15a96651e5bbd7cacd8d007f25eca42e77f077ff7269ebd63e199e81007173d0 | [H].[H].[H].[H]C1C([H])C([H])C2C(NC3C(C)C([H])C([H])C([H])C3C2N([H])([H])C2C([H])C([H])C(C(O)O)C([H])C2[H])C1[H] | [XYZ]
41
H16 C21 N2 O2
C -4.652 -1.057 -0.979
C -3.470 -1.604 -0.262
C -3.262 -2.934 -0.007
C -2.101 -3.377 0.714
C -1.108 -2.510 1.102
C -1.249 -1.116 0.850
C -0.290 -0.142 1.086
N 1.061 -0.477 1.624
C 2.086 -0.429 0.541
C 3.238 0.327 0.860
C 4.246 0.426 -0.101
C 4.051 -0.088 -1.373
C 5.186 0.248 -2.517
O 4.834 -0.004 -3.720
O 6.251 0.695 -2.016
C 2.939 -0.856 -1.636
C 1.942 -1.090 -0.660
C -0.558 1.226 0.918
C 0.354 2.283 1.089
C 0.061 3.575 0.682
C -1.211 3.830 0.152
C -2.154 2.878 -0.068
C -1.828 1.515 0.229
N -2.673 0.589 -0.183
C -2.475 -0.691 0.163
H -4.278 0.217 -1.441
H -5.116 -1.846 -1.982
H -5.449 -0.850 0.033
H -3.922 -3.656 -0.496
H -1.974 -4.440 0.918
H -0.200 -2.950 1.556
H 1.292 0.204 2.344
H 1.131 -1.428 2.055
H 3.401 0.835 1.840
H 5.163 0.970 0.069
H 2.867 -1.378 -2.615
H 1.052 -1.723 -0.834
H 1.370 2.136 1.515
H 0.772 4.370 0.872
H -1.356 4.875 -0.180
H -3.135 3.010 -0.585[\XYZ] | [V2000]
ChemNLP 3D
41 41 0 0 0 0 0 0 0 0999 V2000
-4.6519 -1.0569 -0.9789 C 0 0 0 0 0 1 0 0 0 0 0 0
-3.4696 -1.6044 -0.2619 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.2619 -2.9335 -0.0067 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.1005 -3.3771 0.7143 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.1077 -2.5096 1.1019 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.2491 -1.1158 0.8502 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2901 -0.1419 1.0858 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0614 -0.4772 1.6243 N 0 0 0 0 0 4 0 0 0 0 0 0
2.0861 -0.4291 0.5410 C 0 0 0 0 0 3 0 0 0 0 0 0
3.2380 0.3271 0.8604 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2458 0.4258 -0.1006 C 0 0 0 0 0 3 0 0 0 0 0 0
4.0510 -0.0876 -1.3727 C 0 0 0 0 0 3 0 0 0 0 0 0
5.1864 0.2484 -2.5175 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8340 -0.0044 -3.7202 O 0 0 0 0 0 1 0 0 0 0 0 0
6.2508 0.6945 -2.0164 O 0 0 0 0 0 1 0 0 0 0 0 0
2.9395 -0.8563 -1.6358 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9416 -1.0902 -0.6598 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.5583 1.2265 0.9180 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3538 2.2826 1.0892 C 0 0 0 0 0 3 0 0 0 0 0 0
0.0606 3.5755 0.6822 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.2112 3.8302 0.1525 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.1544 2.8783 -0.0681 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.8278 1.5146 0.2288 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6729 0.5892 -0.1832 N 0 0 0 0 0 2 0 0 0 0 0 0
-2.4745 -0.6913 0.1634 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.2781 0.2166 -1.4412 H 0 0 0 0 0 15 0 0 0 0 0 0
-5.1165 -1.8464 -1.9821 H 0 0 0 0 0 15 0 0 0 0 0 0
-5.4485 -0.8495 0.0329 H 0 0 0 0 0 15 0 0 0 0 0 0
-3.9222 -3.6561 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 -4.4398 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2001 -2.9503 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2916 0.2038 2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1314 -1.4277 2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4008 0.8352 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1632 0.9697 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8668 -1.3784 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0516 -1.7227 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3698 2.1363 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7719 4.3705 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3561 4.8751 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1351 3.0099 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 25 1 0
3 4 1 0
3 29 1 0
4 5 1 0
4 30 1 0
5 6 1 0
5 31 1 0
6 7 1 0
6 25 1 0
7 8 1 0
7 18 1 0
8 9 1 0
8 32 1 0
8 33 1 0
9 10 1 0
9 17 1 0
10 11 1 0
10 34 1 0
11 12 1 0
11 35 1 0
12 13 1 0
12 16 1 0
13 14 1 0
13 15 1 0
16 17 1 0
16 36 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
23 24 1 0
24 25 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C -4.651854 -1.056901 -0.978908 0 VAL=1
M V30 2 C -3.469553 -1.604371 -0.261907 0 VAL=3
M V30 3 C -3.261925 -2.933530 -0.006741 0 VAL=3
M V30 4 C -2.100539 -3.377070 0.714289 0 VAL=3
M V30 5 C -1.107658 -2.509592 1.101920 0 VAL=3
M V30 6 C -1.249057 -1.115811 0.850183 0 VAL=3
M V30 7 C -0.290063 -0.141919 1.085785 0 VAL=3
M V30 8 N 1.061447 -0.477235 1.624326 0 VAL=4
M V30 9 C 2.086145 -0.429125 0.541029 0 VAL=3
M V30 10 C 3.237999 0.327143 0.860416 0 VAL=3
M V30 11 C 4.245826 0.425827 -0.100645 0 VAL=3
M V30 12 C 4.051032 -0.087618 -1.372685 0 VAL=3
M V30 13 C 5.186362 0.248391 -2.517480 0 VAL=3
M V30 14 O 4.833962 -0.004442 -3.720212 0 VAL=1
M V30 15 O 6.250834 0.694501 -2.016356 0 VAL=1
M V30 16 C 2.939479 -0.856310 -1.635783 0 VAL=3
M V30 17 C 1.941623 -1.090220 -0.659756 0 VAL=3
M V30 18 C -0.558314 1.226459 0.918010 0 VAL=3
M V30 19 C 0.353784 2.282565 1.089190 0 VAL=3
M V30 20 C 0.060614 3.575469 0.682233 0 VAL=3
M V30 21 C -1.211198 3.830249 0.152489 0 VAL=3
M V30 22 C -2.154387 2.878335 -0.068068 0 VAL=3
M V30 23 C -1.827810 1.514566 0.228775 0 VAL=3
M V30 24 N -2.672901 0.589190 -0.183187 0 VAL=2
M V30 25 C -2.474519 -0.691261 0.163413 0 VAL=3
M V30 26 H -4.278071 0.216582 -1.441189 0 VAL=-1
M V30 27 H -5.116463 -1.846380 -1.982137 0 VAL=-1
M V30 28 H -5.448509 -0.849516 0.032949 0 VAL=-1
M V30 29 H -3.922191 -3.656127 -0.496398 0
M V30 30 H -1.974051 -4.439841 0.918284 0
M V30 31 H -0.200090 -2.950265 1.555968 0
M V30 32 H 1.291573 0.203821 2.344339 0
M V30 33 H 1.131352 -1.427718 2.054855 0
M V30 34 H 3.400813 0.835232 1.840065 0
M V30 35 H 5.163223 0.969743 0.068868 0
M V30 36 H 2.866777 -1.378362 -2.614691 0
M V30 37 H 1.051582 -1.722691 -0.834462 0
M V30 38 H 1.369765 2.136337 1.514725 0
M V30 39 H 0.771910 4.370460 0.871513 0
M V30 40 H -1.356072 4.875130 -0.180273 0
M V30 41 H -3.135113 3.009931 -0.585241 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 25
M V30 4 1 3 4
M V30 5 1 3 29
M V30 6 1 4 5
M V30 7 1 4 30
M V30 8 1 5 6
M V30 9 1 5 31
M V30 10 1 6 7
M V30 11 1 6 25
M V30 12 1 7 8
M V30 13 1 7 18
M V30 14 1 8 9
M V30 15 1 8 32
M V30 16 1 8 33
M V30 17 1 9 10
M V30 18 1 9 17
M V30 19 1 10 11
M V30 20 1 10 34
M V30 21 1 11 12
M V30 22 1 11 35
M V30 23 1 12 13
M V30 24 1 12 16
M V30 25 1 13 14
M V30 26 1 13 15
M V30 27 1 16 17
M V30 28 1 16 36
M V30 29 1 17 37
M V30 30 1 18 19
M V30 31 1 18 23
M V30 32 1 19 20
M V30 33 1 19 38
M V30 34 1 20 21
M V30 35 1 20 39
M V30 36 1 21 22
M V30 37 1 21 40
M V30 38 1 22 23
M V30 39 1 22 41
M V30 40 1 23 24
M V30 41 1 24 25
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,069.714658 | -68.622664 |
3aa6fd1320ade58e7e54cea61d651268581291645e22cb8fff3fe1160cff7b37 | [H]C1C([H])C([H])C2C(NC3C(C([H])C([H])C([H])C3C([H])([H])[H])C2N([H])([H])C2C([H])C([H])C(C(O)O)C([H])C2[H])C1[H] | [XYZ]
41
H16 C21 N2 O2
C -3.913 2.673 -0.675
C -2.534 2.550 -0.098
C -1.736 3.639 0.143
C -0.443 3.483 0.681
C 0.053 2.242 0.977
C -0.730 1.083 0.743
C -0.316 -0.228 1.005
N 1.037 -0.453 1.533
C 2.101 -0.323 0.504
C 1.976 -1.004 -0.697
C 2.988 -0.864 -1.636
C 4.090 -0.061 -1.371
C 5.263 0.094 -2.479
O 5.033 -0.555 -3.488
O 6.161 0.829 -2.098
C 4.192 0.606 -0.159
C 3.192 0.482 0.797
C -1.136 -1.328 0.735
C -0.785 -2.686 0.956
C -1.663 -3.693 0.657
C -2.936 -3.407 0.122
C -3.313 -2.112 -0.103
C -2.434 -1.040 0.192
N -2.848 0.205 -0.054
C -2.047 1.243 0.198
H -4.190 3.716 -0.818
H -3.960 2.156 -1.635
H -4.637 2.196 -0.013
H -2.094 4.638 -0.081
H 0.164 4.363 0.858
H 1.053 2.142 1.384
H 1.231 0.223 2.270
H 1.087 -1.390 1.931
H 1.107 -1.622 -0.892
H 2.928 -1.379 -2.589
H 5.062 1.225 0.032
H 3.257 0.992 1.753
H 0.191 -2.932 1.365
H -1.378 -4.725 0.829
H -3.609 -4.225 -0.107
H -4.286 -1.869 -0.514[\XYZ] | [V2000]
ChemNLP 3D
41 44 0 0 0 0 0 0 0 0999 V2000
-3.9132 2.6728 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5340 2.5502 -0.0984 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.7363 3.6389 0.1427 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4432 3.4826 0.6809 C 0 0 0 0 0 3 0 0 0 0 0 0
0.0534 2.2416 0.9769 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7297 1.0827 0.7431 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3162 -0.2277 1.0050 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0370 -0.4531 1.5335 N 0 0 0 0 0 4 0 0 0 0 0 0
2.1009 -0.3226 0.5040 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9757 -1.0042 -0.6969 C 0 0 0 0 0 3 0 0 0 0 0 0
2.9884 -0.8640 -1.6360 C 0 0 0 0 0 3 0 0 0 0 0 0
4.0896 -0.0612 -1.3714 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2634 0.0936 -2.4789 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0329 -0.5552 -3.4879 O 0 0 0 0 0 1 0 0 0 0 0 0
6.1614 0.8289 -2.0976 O 0 0 0 0 0 1 0 0 0 0 0 0
4.1918 0.6060 -0.1587 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1917 0.4824 0.7965 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.1357 -1.3278 0.7346 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7849 -2.6856 0.9563 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.6626 -3.6934 0.6565 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9357 -3.4074 0.1222 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.3128 -2.1124 -0.1033 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.4335 -1.0401 0.1918 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8482 0.2048 -0.0541 N 0 0 0 0 0 2 0 0 0 0 0 0
-2.0468 1.2430 0.1976 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.1896 3.7165 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9596 2.1564 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6373 2.1957 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0938 4.6378 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 4.3629 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0532 2.1424 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2309 0.2226 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0868 -1.3901 1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 -1.6217 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 -1.3786 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0618 1.2254 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2566 0.9920 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1911 -2.9325 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3782 -4.7251 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6085 -4.2254 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 -1.8686 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 26 1 0
1 27 1 0
1 28 1 0
2 3 1 0
2 25 1 0
3 4 1 0
3 29 1 0
4 5 1 0
4 30 1 0
5 6 1 0
5 31 1 0
6 7 1 0
6 25 1 0
7 8 1 0
7 18 1 0
8 9 1 0
8 32 1 0
8 33 1 0
9 10 1 0
9 17 1 0
10 11 1 0
10 34 1 0
11 12 1 0
11 35 1 0
12 13 1 0
12 16 1 0
13 14 1 0
13 15 1 0
16 17 1 0
16 36 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
23 24 1 0
24 25 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 44 0 0 0
M V30 BEGIN ATOM
M V30 1 C -3.913174 2.672848 -0.675078 0
M V30 2 C -2.533995 2.550201 -0.098425 0 VAL=3
M V30 3 C -1.736272 3.638863 0.142702 0 VAL=3
M V30 4 C -0.443246 3.482624 0.680921 0 VAL=3
M V30 5 C 0.053378 2.241643 0.976880 0 VAL=3
M V30 6 C -0.729711 1.082716 0.743143 0 VAL=3
M V30 7 C -0.316178 -0.227736 1.005047 0 VAL=3
M V30 8 N 1.036954 -0.453117 1.533491 0 VAL=4
M V30 9 C 2.100887 -0.322605 0.503969 0 VAL=3
M V30 10 C 1.975734 -1.004223 -0.696937 0 VAL=3
M V30 11 C 2.988404 -0.864026 -1.636032 0 VAL=3
M V30 12 C 4.089613 -0.061189 -1.371394 0 VAL=3
M V30 13 C 5.263400 0.093616 -2.478877 0 VAL=3
M V30 14 O 5.032853 -0.555150 -3.487904 0 VAL=1
M V30 15 O 6.161448 0.828892 -2.097561 0 VAL=1
M V30 16 C 4.191838 0.606037 -0.158705 0 VAL=3
M V30 17 C 3.191749 0.482373 0.796506 0 VAL=3
M V30 18 C -1.135747 -1.327822 0.734552 0 VAL=3
M V30 19 C -0.784887 -2.685593 0.956343 0 VAL=3
M V30 20 C -1.662587 -3.693390 0.656526 0 VAL=3
M V30 21 C -2.935686 -3.407353 0.122156 0 VAL=3
M V30 22 C -3.312849 -2.112383 -0.103300 0 VAL=3
M V30 23 C -2.433503 -1.040070 0.191806 0 VAL=3
M V30 24 N -2.848215 0.204754 -0.054050 0 VAL=2
M V30 25 C -2.046843 1.243044 0.197572 0 VAL=3
M V30 26 H -4.189622 3.716478 -0.817789 0
M V30 27 H -3.959642 2.156443 -1.635411 0
M V30 28 H -4.637313 2.195744 -0.012877 0
M V30 29 H -2.093811 4.637839 -0.080699 0
M V30 30 H 0.163911 4.362941 0.858246 0
M V30 31 H 1.053161 2.142429 1.384440 0
M V30 32 H 1.230948 0.222632 2.270196 0
M V30 33 H 1.086794 -1.390058 1.930679 0
M V30 34 H 1.107100 -1.621656 -0.892470 0
M V30 35 H 2.928431 -1.378592 -2.589290 0
M V30 36 H 5.061849 1.225374 0.032253 0
M V30 37 H 3.256642 0.991955 1.752641 0
M V30 38 H 0.191113 -2.932494 1.365111 0
M V30 39 H -1.378204 -4.725079 0.828743 0
M V30 40 H -3.608533 -4.225395 -0.107042 0
M V30 41 H -4.285579 -1.868585 -0.513513 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 26
M V30 3 1 1 27
M V30 4 1 1 28
M V30 5 1 2 3
M V30 6 1 2 25
M V30 7 1 3 4
M V30 8 1 3 29
M V30 9 1 4 5
M V30 10 1 4 30
M V30 11 1 5 6
M V30 12 1 5 31
M V30 13 1 6 7
M V30 14 1 6 25
M V30 15 1 7 8
M V30 16 1 7 18
M V30 17 1 8 9
M V30 18 1 8 32
M V30 19 1 8 33
M V30 20 1 9 10
M V30 21 1 9 17
M V30 22 1 10 11
M V30 23 1 10 34
M V30 24 1 11 12
M V30 25 1 11 35
M V30 26 1 12 13
M V30 27 1 12 16
M V30 28 1 13 14
M V30 29 1 13 15
M V30 30 1 16 17
M V30 31 1 16 36
M V30 32 1 17 37
M V30 33 1 18 19
M V30 34 1 18 23
M V30 35 1 19 20
M V30 36 1 19 38
M V30 37 1 20 21
M V30 38 1 20 39
M V30 39 1 21 22
M V30 40 1 21 40
M V30 41 1 22 23
M V30 42 1 22 41
M V30 43 1 23 24
M V30 44 1 24 25
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,069.839295 | -68.740596 |
9c6ae747d074159112b7695f9771d3ab0f5f4b55490cd5986adccf9f6142a4bd | [H].[H].[H].[H]C1C([H])C([H])C2C(NC3C(C)C([H])C([H])C([H])C3C2N([H])([H])C2C([H])C([H])C(C(O)O)C([H])C2[H])C1[H] | [XYZ]
41
H16 C21 N2 O2
C -4.324 2.697 -0.157
C -2.802 2.558 0.100
C -2.125 3.720 0.523
C -0.782 3.645 0.846
C -0.105 2.423 0.875
C -0.812 1.201 0.574
C -0.298 -0.073 0.861
N 1.010 -0.114 1.477
C 2.139 -0.105 0.473
C 2.063 -1.017 -0.602
C 3.024 -0.962 -1.595
C 4.094 -0.152 -1.416
C 5.360 -0.292 -2.471
O 4.925 -0.614 -3.631
O 6.582 -0.071 -1.829
C 4.263 0.626 -0.270
C 3.244 0.749 0.726
C -1.047 -1.243 0.649
C -0.593 -2.593 0.887
C -1.374 -3.630 0.573
C -2.639 -3.399 -0.047
C -3.090 -2.186 -0.353
C -2.329 -1.063 0.017
N -2.937 0.164 -0.171
C -2.206 1.273 0.150
H -4.300 3.732 -0.963
H -4.736 1.461 -0.731
H -5.015 2.802 1.034
H -2.748 4.710 0.622
H -0.409 4.589 1.249
H 0.955 2.368 1.134
H 1.104 0.828 2.003
H 1.201 -0.975 2.129
H 1.253 -1.725 -0.612
H 3.023 -1.779 -2.399
H 5.254 1.057 -0.190
H 3.284 1.363 1.656
H 0.378 -2.762 1.310
H -0.939 -4.639 0.678
H -3.190 -4.354 -0.161
H -4.079 -1.998 -0.824[\XYZ] | [V2000]
ChemNLP 3D
41 41 0 0 0 0 0 0 0 0999 V2000
-4.3235 2.6975 -0.1573 C 0 0 0 0 0 1 0 0 0 0 0 0
-2.8022 2.5584 0.1002 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.1247 3.7196 0.5229 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7816 3.6450 0.8461 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1050 2.4229 0.8747 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.8119 1.2012 0.5740 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2976 -0.0733 0.8609 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0102 -0.1137 1.4775 N 0 0 0 0 0 4 0 0 0 0 0 0
2.1395 -0.1050 0.4734 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0628 -1.0170 -0.6019 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0242 -0.9617 -1.5949 C 0 0 0 0 0 3 0 0 0 0 0 0
4.0944 -0.1520 -1.4156 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3598 -0.2922 -2.4709 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9247 -0.6142 -3.6313 O 0 0 0 0 0 1 0 0 0 0 0 0
6.5816 -0.0710 -1.8294 O 0 0 0 0 0 1 0 0 0 0 0 0
4.2633 0.6265 -0.2701 C 0 0 0 0 0 3 0 0 0 0 0 0
3.2438 0.7492 0.7263 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.0469 -1.2429 0.6487 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.5927 -2.5934 0.8869 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.3736 -3.6296 0.5734 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6393 -3.3991 -0.0470 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.0898 -2.1856 -0.3534 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.3292 -1.0627 0.0175 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9371 0.1637 -0.1713 N 0 0 0 0 0 2 0 0 0 0 0 0
-2.2055 1.2734 0.1502 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.3000 3.7317 -0.9630 H 0 0 0 0 0 15 0 0 0 0 0 0
-4.7357 1.4611 -0.7311 H 0 0 0 0 0 15 0 0 0 0 0 0
-5.0145 2.8020 1.0343 H 0 0 0 0 0 15 0 0 0 0 0 0
-2.7476 4.7103 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4093 4.5886 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9548 2.3679 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1041 0.8285 2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2013 -0.9755 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2534 -1.7253 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0230 -1.7786 -2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2543 1.0566 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2837 1.3633 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3778 -2.7620 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9394 -4.6392 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1898 -4.3543 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0786 -1.9981 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 25 1 0
3 4 1 0
3 29 1 0
4 5 1 0
4 30 1 0
5 6 1 0
5 31 1 0
6 7 1 0
6 25 1 0
7 8 1 0
7 18 1 0
8 9 1 0
8 32 1 0
8 33 1 0
9 10 1 0
9 17 1 0
10 11 1 0
10 34 1 0
11 12 1 0
11 35 1 0
12 13 1 0
12 16 1 0
13 14 1 0
13 15 1 0
16 17 1 0
16 36 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
23 24 1 0
24 25 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C -4.323517 2.697452 -0.157344 0 VAL=1
M V30 2 C -2.802167 2.558450 0.100216 0 VAL=3
M V30 3 C -2.124731 3.719642 0.522936 0 VAL=3
M V30 4 C -0.781611 3.644961 0.846069 0 VAL=3
M V30 5 C -0.105042 2.422892 0.874711 0 VAL=3
M V30 6 C -0.811874 1.201150 0.574039 0 VAL=3
M V30 7 C -0.297645 -0.073286 0.860895 0 VAL=3
M V30 8 N 1.010185 -0.113673 1.477471 0 VAL=4
M V30 9 C 2.139455 -0.105017 0.473351 0 VAL=3
M V30 10 C 2.062820 -1.017041 -0.601902 0 VAL=3
M V30 11 C 3.024184 -0.961681 -1.594900 0 VAL=3
M V30 12 C 4.094417 -0.151987 -1.415573 0 VAL=3
M V30 13 C 5.359778 -0.292240 -2.470891 0 VAL=3
M V30 14 O 4.924686 -0.614206 -3.631333 0 VAL=1
M V30 15 O 6.581594 -0.071018 -1.829395 0 VAL=1
M V30 16 C 4.263257 0.626490 -0.270129 0 VAL=3
M V30 17 C 3.243761 0.749167 0.726298 0 VAL=3
M V30 18 C -1.046868 -1.242910 0.648660 0 VAL=3
M V30 19 C -0.592688 -2.593424 0.886928 0 VAL=3
M V30 20 C -1.373560 -3.629556 0.573420 0 VAL=3
M V30 21 C -2.639266 -3.399111 -0.046981 0 VAL=3
M V30 22 C -3.089784 -2.185555 -0.353436 0 VAL=3
M V30 23 C -2.329159 -1.062657 0.017469 0 VAL=3
M V30 24 N -2.937096 0.163700 -0.171312 0 VAL=2
M V30 25 C -2.205503 1.273373 0.150178 0 VAL=3
M V30 26 H -4.299985 3.731679 -0.962970 0 VAL=-1
M V30 27 H -4.735653 1.461084 -0.731059 0 VAL=-1
M V30 28 H -5.014509 2.801993 1.034337 0 VAL=-1
M V30 29 H -2.747610 4.710277 0.621911 0
M V30 30 H -0.409336 4.588616 1.249028 0
M V30 31 H 0.954783 2.367949 1.133551 0
M V30 32 H 1.104081 0.828497 2.003065 0
M V30 33 H 1.201300 -0.975493 2.128617 0
M V30 34 H 1.253427 -1.725319 -0.612023 0
M V30 35 H 3.022966 -1.778625 -2.399135 0
M V30 36 H 5.254343 1.056566 -0.189904 0
M V30 37 H 3.283738 1.363327 1.655534 0
M V30 38 H 0.377834 -2.762048 1.310340 0
M V30 39 H -0.939351 -4.639242 0.677515 0
M V30 40 H -3.189809 -4.354310 -0.161247 0
M V30 41 H -4.078553 -1.998099 -0.824145 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 25
M V30 4 1 3 4
M V30 5 1 3 29
M V30 6 1 4 5
M V30 7 1 4 30
M V30 8 1 5 6
M V30 9 1 5 31
M V30 10 1 6 7
M V30 11 1 6 25
M V30 12 1 7 8
M V30 13 1 7 18
M V30 14 1 8 9
M V30 15 1 8 32
M V30 16 1 8 33
M V30 17 1 9 10
M V30 18 1 9 17
M V30 19 1 10 11
M V30 20 1 10 34
M V30 21 1 11 12
M V30 22 1 11 35
M V30 23 1 12 13
M V30 24 1 12 16
M V30 25 1 13 14
M V30 26 1 13 15
M V30 27 1 16 17
M V30 28 1 16 36
M V30 29 1 17 37
M V30 30 1 18 19
M V30 31 1 18 23
M V30 32 1 19 20
M V30 33 1 19 38
M V30 34 1 20 21
M V30 35 1 20 39
M V30 36 1 21 22
M V30 37 1 21 40
M V30 38 1 22 23
M V30 39 1 22 41
M V30 40 1 23 24
M V30 41 1 24 25
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,069.643801 | null |
9efb68e696e6a48691d7899657ad5344e83e1d65e1a8a16e9d339ffbb1fdce8a | [H].[H].[H]CC1C([H])C([H])C([H])C2C1NC1C([H])C([H])C([H])C([H])C1C2N([H])([H])C1C([H])C([H])C(C(O)O)C([H])C1[H] | [XYZ]
41
H16 C21 N2 O2
C -3.648 2.708 -0.853
C -2.271 2.509 -0.308
C -1.434 3.567 -0.116
C -0.225 3.420 0.581
C 0.125 2.181 1.003
C -0.659 1.018 0.747
C -0.293 -0.283 1.101
N 1.027 -0.580 1.692
C 2.111 -0.459 0.681
C 1.968 -1.172 -0.502
C 2.877 -0.863 -1.536
C 3.980 -0.033 -1.294
C 5.003 0.335 -2.584
O 4.612 -0.047 -3.736
O 5.977 0.970 -2.110
C 4.154 0.607 -0.058
C 3.192 0.379 0.947
C -1.172 -1.357 0.842
C -0.952 -2.719 1.251
C -1.807 -3.697 0.827
C -2.951 -3.427 0.075
C -3.247 -2.129 -0.260
C -2.393 -1.087 0.158
N -2.706 0.189 -0.205
C -1.906 1.214 0.090
H -3.724 3.748 -1.373
H -3.796 1.784 -1.620
H -4.448 2.681 0.057
H -1.745 4.551 -0.531
H 0.402 4.269 0.848
H 1.034 2.060 1.654
H 1.192 0.026 2.497
H 0.939 -1.591 1.988
H 1.099 -1.798 -0.643
H 2.750 -1.290 -2.506
H 5.020 1.181 0.201
H 3.233 0.927 1.856
H -0.011 -2.998 1.772
H -1.482 -4.722 1.133
H -3.606 -4.221 -0.253
H -4.113 -1.821 -0.880[\XYZ] | [V2000]
ChemNLP 3D
41 42 0 0 0 0 0 0 0 0999 V2000
-3.6477 2.7078 -0.8532 C 0 0 0 0 0 2 0 0 0 0 0 0
-2.2706 2.5090 -0.3078 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.4343 3.5667 -0.1159 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2246 3.4203 0.5811 C 0 0 0 0 0 3 0 0 0 0 0 0
0.1251 2.1808 1.0034 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.6588 1.0184 0.7467 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2930 -0.2832 1.1012 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0272 -0.5798 1.6916 N 0 0 0 0 0 4 0 0 0 0 0 0
2.1107 -0.4595 0.6812 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9675 -1.1718 -0.5021 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8773 -0.8634 -1.5361 C 0 0 0 0 0 3 0 0 0 0 0 0
3.9796 -0.0334 -1.2941 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0035 0.3350 -2.5845 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6120 -0.0472 -3.7360 O 0 0 0 0 0 1 0 0 0 0 0 0
5.9772 0.9699 -2.1103 O 0 0 0 0 0 1 0 0 0 0 0 0
4.1539 0.6068 -0.0578 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1918 0.3792 0.9471 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.1715 -1.3573 0.8422 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9518 -2.7187 1.2510 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.8069 -3.6967 0.8275 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9515 -3.4271 0.0751 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.2468 -2.1294 -0.2600 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.3925 -1.0867 0.1577 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.7057 0.1887 -0.2046 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.9063 1.2135 0.0897 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.7238 3.7478 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7957 1.7836 -1.6203 H 0 0 0 0 0 15 0 0 0 0 0 0
-4.4477 2.6811 0.0569 H 0 0 0 0 0 15 0 0 0 0 0 0
-1.7452 4.5513 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4017 4.2689 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0345 2.0605 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1915 0.0255 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 -1.5914 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0994 -1.7983 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7496 -1.2901 -2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0197 1.1809 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2327 0.9275 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0111 -2.9982 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4817 -4.7219 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6056 -4.2211 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 -1.8214 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 26 1 0
2 3 1 0
2 25 1 0
3 4 1 0
3 29 1 0
4 5 1 0
4 30 1 0
5 6 1 0
5 31 1 0
6 7 1 0
6 25 1 0
7 8 1 0
7 18 1 0
8 9 1 0
8 32 1 0
8 33 1 0
9 10 1 0
9 17 1 0
10 11 1 0
10 34 1 0
11 12 1 0
11 35 1 0
12 13 1 0
12 16 1 0
13 14 1 0
13 15 1 0
16 17 1 0
16 36 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
23 24 1 0
24 25 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 42 0 0 0
M V30 BEGIN ATOM
M V30 1 C -3.647714 2.707819 -0.853205 0 VAL=2
M V30 2 C -2.270559 2.508994 -0.307840 0 VAL=3
M V30 3 C -1.434272 3.566723 -0.115889 0 VAL=3
M V30 4 C -0.224597 3.420278 0.581150 0 VAL=3
M V30 5 C 0.125077 2.180792 1.003361 0 VAL=3
M V30 6 C -0.658777 1.018430 0.746718 0 VAL=3
M V30 7 C -0.293024 -0.283193 1.101223 0 VAL=3
M V30 8 N 1.027155 -0.579834 1.691613 0 VAL=4
M V30 9 C 2.110674 -0.459478 0.681163 0 VAL=3
M V30 10 C 1.967513 -1.171769 -0.502076 0 VAL=3
M V30 11 C 2.877292 -0.863361 -1.536072 0 VAL=3
M V30 12 C 3.979642 -0.033358 -1.294089 0 VAL=3
M V30 13 C 5.003454 0.335027 -2.584483 0 VAL=3
M V30 14 O 4.611953 -0.047163 -3.736016 0 VAL=1
M V30 15 O 5.977206 0.969873 -2.110333 0 VAL=1
M V30 16 C 4.153891 0.606771 -0.057850 0 VAL=3
M V30 17 C 3.191791 0.379207 0.947148 0 VAL=3
M V30 18 C -1.171516 -1.357323 0.842174 0 VAL=3
M V30 19 C -0.951768 -2.718679 1.251015 0 VAL=3
M V30 20 C -1.806905 -3.696728 0.827480 0 VAL=3
M V30 21 C -2.951475 -3.427121 0.075147 0 VAL=3
M V30 22 C -3.246794 -2.129404 -0.260035 0 VAL=3
M V30 23 C -2.392517 -1.086698 0.157653 0 VAL=3
M V30 24 N -2.705733 0.188711 -0.204649 0 VAL=2
M V30 25 C -1.906262 1.213516 0.089678 0 VAL=3
M V30 26 H -3.723750 3.747789 -1.373402 0
M V30 27 H -3.795703 1.783562 -1.620324 0 VAL=-1
M V30 28 H -4.447715 2.681113 0.056890 0 VAL=-1
M V30 29 H -1.745155 4.551319 -0.531049 0
M V30 30 H 0.401667 4.268908 0.848448 0
M V30 31 H 1.034465 2.060484 1.653680 0
M V30 32 H 1.191538 0.025513 2.497274 0
M V30 33 H 0.938528 -1.591449 1.987552 0
M V30 34 H 1.099374 -1.798258 -0.642609 0
M V30 35 H 2.749631 -1.290137 -2.506065 0
M V30 36 H 5.019706 1.180869 0.200849 0
M V30 37 H 3.232740 0.927451 1.855511 0
M V30 38 H -0.011068 -2.998179 1.772113 0
M V30 39 H -1.481710 -4.721855 1.133142 0
M V30 40 H -3.605645 -4.221128 -0.252607 0
M V30 41 H -4.112838 -1.821407 -0.880129 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 26
M V30 3 1 2 3
M V30 4 1 2 25
M V30 5 1 3 4
M V30 6 1 3 29
M V30 7 1 4 5
M V30 8 1 4 30
M V30 9 1 5 6
M V30 10 1 5 31
M V30 11 1 6 7
M V30 12 1 6 25
M V30 13 1 7 8
M V30 14 1 7 18
M V30 15 1 8 9
M V30 16 1 8 32
M V30 17 1 8 33
M V30 18 1 9 10
M V30 19 1 9 17
M V30 20 1 10 11
M V30 21 1 10 34
M V30 22 1 11 12
M V30 23 1 11 35
M V30 24 1 12 13
M V30 25 1 12 16
M V30 26 1 13 14
M V30 27 1 13 15
M V30 28 1 16 17
M V30 29 1 16 36
M V30 30 1 17 37
M V30 31 1 18 19
M V30 32 1 18 23
M V30 33 1 19 20
M V30 34 1 19 38
M V30 35 1 20 21
M V30 36 1 20 39
M V30 37 1 21 22
M V30 38 1 21 40
M V30 39 1 22 23
M V30 40 1 22 41
M V30 41 1 23 24
M V30 42 1 24 25
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,069.78529 | -68.693472 |
eb3d203605b0271ba06ae80f9e52a722dd9fd96217435d11ad55abbbcae68599 | [H].[H].[H].[H]C1C([H])C([H])C2C(NC3C(C)C([H])C([H])C([H])C3C2N([H])([H])C2C([H])C([H])C(C(O)O)C([H])C2[H])C1[H] | [XYZ]
41
H16 C21 N2 O2
C -4.023 2.533 -0.613
C -2.654 2.540 0.027
C -2.007 3.721 0.475
C -0.681 3.617 0.985
C -0.093 2.376 1.159
C -0.747 1.158 0.769
C -0.322 -0.157 1.049
N 1.033 -0.299 1.543
C 2.055 -0.111 0.486
C 1.962 -0.963 -0.637
C 2.998 -0.905 -1.596
C 4.086 -0.056 -1.420
C 5.361 -0.179 -2.553
O 4.939 -0.763 -3.519
O 6.439 0.293 -2.119
C 4.176 0.701 -0.276
C 3.102 0.764 0.646
C -1.061 -1.287 0.728
C -0.712 -2.652 1.011
C -1.557 -3.635 0.615
C -2.771 -3.428 -0.072
C -3.142 -2.128 -0.382
C -2.301 -1.048 0.041
N -2.778 0.205 -0.164
C -2.066 1.238 0.231
H -4.067 3.570 -1.511
H -4.235 1.377 -1.246
H -4.895 2.657 0.312
H -2.435 4.695 0.239
H -0.153 4.510 1.269
H 0.909 2.293 1.560
H 1.178 0.432 2.231
H 1.129 -1.211 1.941
H 1.093 -1.636 -0.791
H 3.010 -1.545 -2.484
H 5.022 1.350 -0.182
H 3.155 1.472 1.472
H 0.214 -2.897 1.476
H -1.231 -4.618 0.805
H -3.363 -4.306 -0.329
H -4.048 -1.913 -0.954[\XYZ] | [V2000]
ChemNLP 3D
41 41 0 0 0 0 0 0 0 0999 V2000
-4.0228 2.5335 -0.6135 C 0 0 0 0 0 1 0 0 0 0 0 0
-2.6543 2.5397 0.0269 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.0072 3.7211 0.4750 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.6811 3.6168 0.9850 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.0930 2.3756 1.1594 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7471 1.1583 0.7690 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3216 -0.1571 1.0490 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0329 -0.2993 1.5435 N 0 0 0 0 0 4 0 0 0 0 0 0
2.0547 -0.1110 0.4865 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9617 -0.9626 -0.6366 C 0 0 0 0 0 3 0 0 0 0 0 0
2.9977 -0.9052 -1.5962 C 0 0 0 0 0 3 0 0 0 0 0 0
4.0859 -0.0561 -1.4204 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3611 -0.1790 -2.5532 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9390 -0.7634 -3.5190 O 0 0 0 0 0 1 0 0 0 0 0 0
6.4389 0.2932 -2.1189 O 0 0 0 0 0 1 0 0 0 0 0 0
4.1763 0.7008 -0.2760 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1018 0.7640 0.6462 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.0615 -1.2870 0.7278 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7124 -2.6518 1.0113 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.5567 -3.6349 0.6150 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.7710 -3.4279 -0.0722 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.1418 -2.1281 -0.3818 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.3008 -1.0482 0.0406 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.7777 0.2049 -0.1641 N 0 0 0 0 0 2 0 0 0 0 0 0
-2.0657 1.2377 0.2309 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.0674 3.5700 -1.5110 H 0 0 0 0 0 15 0 0 0 0 0 0
-4.2354 1.3771 -1.2461 H 0 0 0 0 0 15 0 0 0 0 0 0
-4.8945 2.6567 0.3116 H 0 0 0 0 0 15 0 0 0 0 0 0
-2.4349 4.6951 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 4.5100 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9095 2.2935 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1780 0.4323 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1295 -1.2109 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0927 -1.6358 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 -1.5445 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0220 1.3500 -0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1551 1.4717 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2144 -2.8968 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2313 -4.6179 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3630 -4.3056 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0480 -1.9129 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 25 1 0
3 4 1 0
3 29 1 0
4 5 1 0
4 30 1 0
5 6 1 0
5 31 1 0
6 7 1 0
6 25 1 0
7 8 1 0
7 18 1 0
8 9 1 0
8 32 1 0
8 33 1 0
9 10 1 0
9 17 1 0
10 11 1 0
10 34 1 0
11 12 1 0
11 35 1 0
12 13 1 0
12 16 1 0
13 14 1 0
13 15 1 0
16 17 1 0
16 36 1 0
17 37 1 0
18 19 1 0
18 23 1 0
19 20 1 0
19 38 1 0
20 21 1 0
20 39 1 0
21 22 1 0
21 40 1 0
22 23 1 0
22 41 1 0
23 24 1 0
24 25 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 41 0 0 0
M V30 BEGIN ATOM
M V30 1 C -4.022819 2.533479 -0.613455 0 VAL=1
M V30 2 C -2.654338 2.539689 0.026950 0 VAL=3
M V30 3 C -2.007215 3.721105 0.474988 0 VAL=3
M V30 4 C -0.681126 3.616780 0.985048 0 VAL=3
M V30 5 C -0.092952 2.375556 1.159360 0 VAL=3
M V30 6 C -0.747082 1.158281 0.768995 0 VAL=3
M V30 7 C -0.321582 -0.157118 1.049001 0 VAL=3
M V30 8 N 1.032911 -0.299282 1.543465 0 VAL=4
M V30 9 C 2.054670 -0.111045 0.486497 0 VAL=3
M V30 10 C 1.961723 -0.962564 -0.636569 0 VAL=3
M V30 11 C 2.997654 -0.905223 -1.596203 0 VAL=3
M V30 12 C 4.085896 -0.056082 -1.420366 0 VAL=3
M V30 13 C 5.361104 -0.179043 -2.553161 0 VAL=3
M V30 14 O 4.938980 -0.763391 -3.518952 0 VAL=1
M V30 15 O 6.438901 0.293237 -2.118889 0 VAL=1
M V30 16 C 4.176299 0.700823 -0.276043 0 VAL=3
M V30 17 C 3.101844 0.764038 0.646223 0 VAL=3
M V30 18 C -1.061474 -1.287041 0.727816 0 VAL=3
M V30 19 C -0.712400 -2.651841 1.011331 0 VAL=3
M V30 20 C -1.556748 -3.634901 0.615024 0 VAL=3
M V30 21 C -2.770971 -3.427854 -0.072179 0 VAL=3
M V30 22 C -3.141779 -2.128129 -0.381796 0 VAL=3
M V30 23 C -2.300751 -1.048235 0.040583 0 VAL=3
M V30 24 N -2.777735 0.204875 -0.164072 0 VAL=2
M V30 25 C -2.065697 1.237709 0.230858 0 VAL=3
M V30 26 H -4.067391 3.570002 -1.511026 0 VAL=-1
M V30 27 H -4.235423 1.377073 -1.246080 0 VAL=-1
M V30 28 H -4.894504 2.656704 0.311570 0 VAL=-1
M V30 29 H -2.434884 4.695132 0.238881 0
M V30 30 H -0.152677 4.510046 1.268865 0
M V30 31 H 0.909499 2.293495 1.559942 0
M V30 32 H 1.177999 0.432271 2.230946 0
M V30 33 H 1.129479 -1.210912 1.940992 0
M V30 34 H 1.092679 -1.635814 -0.790637 0
M V30 35 H 3.010306 -1.544505 -2.483846 0
M V30 36 H 5.021973 1.349974 -0.181742 0
M V30 37 H 3.155072 1.471711 1.471855 0
M V30 38 H 0.214356 -2.896818 1.476405 0
M V30 39 H -1.231264 -4.617862 0.804967 0
M V30 40 H -3.362960 -4.305605 -0.329474 0
M V30 41 H -4.047983 -1.912881 -0.953642 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 25
M V30 4 1 3 4
M V30 5 1 3 29
M V30 6 1 4 5
M V30 7 1 4 30
M V30 8 1 5 6
M V30 9 1 5 31
M V30 10 1 6 7
M V30 11 1 6 25
M V30 12 1 7 8
M V30 13 1 7 18
M V30 14 1 8 9
M V30 15 1 8 32
M V30 16 1 8 33
M V30 17 1 9 10
M V30 18 1 9 17
M V30 19 1 10 11
M V30 20 1 10 34
M V30 21 1 11 12
M V30 22 1 11 35
M V30 23 1 12 13
M V30 24 1 12 16
M V30 25 1 13 14
M V30 26 1 13 15
M V30 27 1 16 17
M V30 28 1 16 36
M V30 29 1 17 37
M V30 30 1 18 19
M V30 31 1 18 23
M V30 32 1 19 20
M V30 33 1 19 38
M V30 34 1 20 21
M V30 35 1 20 39
M V30 36 1 21 22
M V30 37 1 21 40
M V30 38 1 22 23
M V30 39 1 22 41
M V30 40 1 23 24
M V30 41 1 24 25
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 0 | -1,069.730951 | -68.645111 |
debd1a415e3f05d7c8a1a019cacb0f055ae9435483146e6c2c1e3e7f28498ff8 | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2([H])C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
37
H16 C16 S1 N2 O2
O -1.607 -1.389 -0.338
C -1.541 -0.232 -0.068
C -0.277 0.491 0.067
C 0.892 -0.235 -0.137
C 2.140 0.380 -0.027
C 2.168 1.777 0.299
C 0.993 2.469 0.494
N -0.183 1.827 0.377
S 3.766 2.400 0.400
C 4.445 0.844 0.017
C 5.797 0.550 -0.090
C 6.159 -0.749 -0.405
C 5.193 -1.745 -0.611
C 3.848 -1.461 -0.507
C 3.451 -0.151 -0.189
N -2.838 0.509 0.144
C -3.604 -0.071 1.316
C -4.280 -1.395 0.944
O -5.073 -1.208 -0.197
C -4.345 -0.856 -1.342
C -3.673 0.504 -1.120
H 0.804 -1.289 -0.381
H 0.949 3.524 0.743
H -1.016 2.381 0.530
H 6.546 1.317 0.068
H 7.210 -1.002 -0.494
H 5.512 -2.751 -0.856
H 3.101 -2.230 -0.666
H -2.655 1.487 0.370
H -4.361 0.676 1.566
H -2.903 -0.183 2.145
H -3.537 -2.190 0.792
H -4.955 -1.677 1.758
H -3.605 -1.625 -1.602
H -5.067 -0.753 -2.159
H -3.020 0.782 -1.948
H -4.434 1.274 -0.969[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
-1.6071 -1.3892 -0.3382 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.5415 -0.2319 -0.0676 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2771 0.4914 0.0668 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8920 -0.2355 -0.1366 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1400 0.3800 -0.0271 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1680 1.7769 0.2993 C 0 0 0 0 0 3 0 0 0 0 0 0
0.9930 2.4693 0.4943 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1832 1.8267 0.3768 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7660 2.4005 0.4003 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4454 0.8444 0.0166 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7973 0.5504 -0.0904 C 0 0 0 0 0 3 0 0 0 0 0 0
6.1592 -0.7494 -0.4052 C 0 0 0 0 0 3 0 0 0 0 0 0
5.1925 -1.7452 -0.6112 C 0 0 0 0 0 3 0 0 0 0 0 0
3.8479 -1.4615 -0.5068 C 0 0 0 0 0 3 0 0 0 0 0 0
3.4505 -0.1513 -0.1886 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8377 0.5093 0.1442 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.6040 -0.0710 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2800 -1.3952 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0727 -1.2078 -0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3453 -0.8561 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6734 0.5035 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8043 -1.2888 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9495 3.5243 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0163 2.3813 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5459 1.3167 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2097 -1.0020 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5123 -2.7514 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 -2.2304 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6553 1.4869 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3614 0.6763 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9031 -0.1832 2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5368 -2.1897 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9548 -1.6768 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6052 -1.6251 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0667 -0.7530 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0197 0.7818 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4336 1.2744 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
16 29 1 0
17 18 1 0
17 30 1 0
17 31 1 0
18 19 1 0
18 32 1 0
18 33 1 0
19 20 1 0
20 21 1 0
20 34 1 0
20 35 1 0
21 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.607102 -1.389175 -0.338224 0 VAL=1
M V30 2 C -1.541461 -0.231858 -0.067593 0 VAL=3
M V30 3 C -0.277058 0.491360 0.066756 0 VAL=3
M V30 4 C 0.891965 -0.235452 -0.136560 0 VAL=3
M V30 5 C 2.140022 0.380035 -0.027137 0 VAL=3
M V30 6 C 2.167977 1.776896 0.299279 0 VAL=3
M V30 7 C 0.992972 2.469312 0.494333 0 VAL=3
M V30 8 N -0.183171 1.826721 0.376813 0
M V30 9 S 3.765959 2.400461 0.400319 0
M V30 10 C 4.445442 0.844446 0.016610 0 VAL=3
M V30 11 C 5.797274 0.550447 -0.090424 0 VAL=3
M V30 12 C 6.159220 -0.749396 -0.405196 0 VAL=3
M V30 13 C 5.192546 -1.745173 -0.611203 0 VAL=3
M V30 14 C 3.847933 -1.461478 -0.506797 0 VAL=3
M V30 15 C 3.450509 -0.151259 -0.188638 0 VAL=3
M V30 16 N -2.837741 0.509343 0.144190 0 VAL=4
M V30 17 C -3.603958 -0.070981 1.315984 0
M V30 18 C -4.280037 -1.395186 0.943717 0
M V30 19 O -5.072674 -1.207824 -0.196979 0
M V30 20 C -4.345304 -0.856078 -1.342304 0
M V30 21 C -3.673424 0.503503 -1.120200 0
M V30 22 H 0.804266 -1.288844 -0.380781 0
M V30 23 H 0.949481 3.524306 0.742525 0
M V30 24 H -1.016348 2.381343 0.529949 0
M V30 25 H 6.545872 1.316704 0.067993 0
M V30 26 H 7.209713 -1.002003 -0.494003 0
M V30 27 H 5.512338 -2.751353 -0.855955 0
M V30 28 H 3.101474 -2.230447 -0.665855 0
M V30 29 H -2.655261 1.486940 0.369602 0
M V30 30 H -4.361438 0.676332 1.566387 0
M V30 31 H -2.903060 -0.183188 2.144772 0
M V30 32 H -3.536815 -2.189704 0.792255 0
M V30 33 H -4.954850 -1.676841 1.758118 0
M V30 34 H -3.605209 -1.625111 -1.601952 0
M V30 35 H -5.066720 -0.753026 -2.158943 0
M V30 36 H -3.019686 0.781835 -1.948386 0
M V30 37 H -4.433645 1.274392 -0.969423 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 16 29
M V30 29 1 17 18
M V30 30 1 17 30
M V30 31 1 17 31
M V30 32 1 18 19
M V30 33 1 18 32
M V30 34 1 18 33
M V30 35 1 19 20
M V30 36 1 20 21
M V30 37 1 20 34
M V30 38 1 20 35
M V30 39 1 21 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -1,276.96925 | -60.945766 |
8b396f8e66a89ef402b26752badabae6e181a21fb8cf17c3a5ccbd17a3edb7d1 | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2([H])C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
37
H16 C16 S1 N2 O2
O -1.534 -1.081 -0.948
C -1.526 -0.023 -0.383
C -0.309 0.788 -0.126
C 0.784 -0.037 -0.079
C 2.013 0.451 0.207
C 2.176 1.918 0.401
C 1.075 2.692 -0.007
N -0.115 2.159 -0.289
S 3.770 2.377 0.456
C 4.411 0.784 0.152
C 5.703 0.327 -0.133
C 6.007 -0.959 -0.545
C 4.933 -1.858 -0.323
C 3.689 -1.516 0.002
C 3.305 -0.153 0.098
N -2.753 0.415 0.340
C -3.099 -0.683 1.530
C -3.823 -1.885 0.754
O -4.949 -1.378 -0.028
C -4.605 -0.685 -1.216
C -3.897 0.691 -0.747
H 0.630 -1.110 -0.187
H 1.172 3.708 -0.150
H -0.864 2.845 -0.468
H 6.492 1.093 0.034
H 6.869 -1.367 -1.045
H 5.332 -2.922 -0.216
H 2.921 -2.248 0.132
H -2.624 1.214 0.942
H -3.775 -0.098 2.172
H -2.143 -0.786 2.051
H -3.125 -2.455 0.106
H -4.328 -2.547 1.431
H -3.866 -1.260 -1.810
H -5.484 -0.416 -1.776
H -3.210 1.036 -1.526
H -4.548 1.462 -0.287[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
-1.5338 -1.0812 -0.9481 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.5257 -0.0228 -0.3827 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3089 0.7878 -0.1262 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7844 -0.0371 -0.0794 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0125 0.4513 0.2074 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1764 1.9184 0.4011 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0751 2.6924 -0.0067 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1151 2.1595 -0.2886 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7704 2.3775 0.4558 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4111 0.7835 0.1516 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7027 0.3272 -0.1330 C 0 0 0 0 0 3 0 0 0 0 0 0
6.0072 -0.9592 -0.5451 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9329 -1.8585 -0.3231 C 0 0 0 0 0 3 0 0 0 0 0 0
3.6892 -1.5162 0.0022 C 0 0 0 0 0 3 0 0 0 0 0 0
3.3048 -0.1527 0.0979 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.7527 0.4153 0.3397 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.0988 -0.6835 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8225 -1.8846 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9494 -1.3783 -0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6046 -0.6846 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8971 0.6910 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6299 -1.1097 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1723 3.7075 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8639 2.8448 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4920 1.0933 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8686 -1.3669 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3319 -2.9218 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9211 -2.2484 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6243 1.2144 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7747 -0.0979 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.7865 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1245 -2.4547 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3284 -2.5465 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8665 -1.2600 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4840 -0.4156 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2096 1.0363 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5483 1.4618 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
16 29 1 0
17 18 1 0
17 30 1 0
17 31 1 0
18 19 1 0
18 32 1 0
18 33 1 0
19 20 1 0
20 21 1 0
20 34 1 0
20 35 1 0
21 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.533834 -1.081232 -0.948144 0 VAL=1
M V30 2 C -1.525664 -0.022801 -0.382745 0 VAL=3
M V30 3 C -0.308931 0.787804 -0.126213 0 VAL=3
M V30 4 C 0.784397 -0.037060 -0.079355 0 VAL=3
M V30 5 C 2.012526 0.451256 0.207376 0 VAL=3
M V30 6 C 2.176382 1.918423 0.401053 0 VAL=3
M V30 7 C 1.075096 2.692371 -0.006746 0 VAL=3
M V30 8 N -0.115077 2.159486 -0.288584 0
M V30 9 S 3.770408 2.377480 0.455850 0
M V30 10 C 4.411100 0.783505 0.151611 0 VAL=3
M V30 11 C 5.702734 0.327215 -0.132959 0 VAL=3
M V30 12 C 6.007168 -0.959170 -0.545134 0 VAL=3
M V30 13 C 4.932863 -1.858488 -0.323059 0 VAL=3
M V30 14 C 3.689189 -1.516218 0.002235 0 VAL=3
M V30 15 C 3.304847 -0.152651 0.097927 0 VAL=3
M V30 16 N -2.752684 0.415308 0.339692 0 VAL=4
M V30 17 C -3.098797 -0.683462 1.529755 0
M V30 18 C -3.822547 -1.884594 0.754314 0
M V30 19 O -4.949372 -1.378342 -0.028208 0
M V30 20 C -4.604621 -0.684589 -1.215817 0
M V30 21 C -3.897139 0.691020 -0.746771 0
M V30 22 H 0.629940 -1.109682 -0.186768 0
M V30 23 H 1.172256 3.707528 -0.149637 0
M V30 24 H -0.863941 2.844805 -0.467972 0
M V30 25 H 6.491963 1.093279 0.034049 0
M V30 26 H 6.868650 -1.366863 -1.045091 0
M V30 27 H 5.331925 -2.921822 -0.216403 0
M V30 28 H 2.921101 -2.248441 0.131968 0
M V30 29 H -2.624318 1.214421 0.942365 0
M V30 30 H -3.774684 -0.097915 2.172453 0
M V30 31 H -2.143365 -0.786454 2.050585 0
M V30 32 H -3.124539 -2.454674 0.105615 0
M V30 33 H -4.328388 -2.546534 1.431072 0
M V30 34 H -3.866450 -1.260020 -1.809780 0
M V30 35 H -5.484007 -0.415634 -1.776115 0
M V30 36 H -3.209625 1.036270 -1.525736 0
M V30 37 H -4.548297 1.461755 -0.287311 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 16 29
M V30 29 1 17 18
M V30 30 1 17 30
M V30 31 1 17 31
M V30 32 1 18 19
M V30 33 1 18 32
M V30 34 1 18 33
M V30 35 1 19 20
M V30 36 1 20 21
M V30 37 1 20 34
M V30 38 1 20 35
M V30 39 1 21 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -1,276.873172 | -60.857885 |
81045df7a1095a1b72f3dbf41a049b263cb63c7ae38f96856884a06cd069af66 | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2([H])C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
37
H16 C16 S1 N2 O2
O -1.835 -1.377 -0.703
C -1.557 -0.347 -0.169
C -0.217 0.249 -0.089
C 0.969 -0.458 -0.022
C 2.244 0.232 0.119
C 2.147 1.721 0.169
C 0.898 2.300 -0.101
N -0.215 1.613 -0.320
S 3.703 2.555 0.228
C 4.541 0.994 0.032
C 5.926 0.600 0.099
C 6.374 -0.676 -0.200
C 5.387 -1.688 -0.270
C 4.032 -1.460 -0.263
C 3.645 -0.113 -0.052
N -2.875 0.254 0.528
C -3.438 -0.733 1.425
C -4.431 -1.694 0.674
O -5.265 -0.874 -0.161
C -4.601 -0.088 -1.143
C -3.764 0.984 -0.456
H 0.869 -1.543 -0.054
H 0.642 3.353 -0.211
H -1.113 2.126 -0.388
H 6.670 1.371 0.478
H 7.473 -0.829 -0.331
H 5.755 -2.706 -0.503
H 3.380 -2.309 -0.099
H -2.496 1.033 1.051
H -3.858 -0.131 2.229
H -2.602 -1.247 1.946
H -3.791 -2.357 0.052
H -5.164 -2.146 1.307
H -3.940 -0.695 -1.768
H -5.409 0.296 -1.811
H -3.246 1.489 -1.294
H -4.384 1.706 0.077[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
-1.8349 -1.3766 -0.7032 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.5569 -0.3473 -0.1693 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2170 0.2488 -0.0890 C 0 0 0 0 0 3 0 0 0 0 0 0
0.9692 -0.4580 -0.0220 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2442 0.2323 0.1189 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1465 1.7207 0.1687 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8979 2.2996 -0.1011 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2150 1.6127 -0.3201 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7031 2.5550 0.2282 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5414 0.9935 0.0323 C 0 0 0 0 0 3 0 0 0 0 0 0
5.9260 0.5996 0.0989 C 0 0 0 0 0 3 0 0 0 0 0 0
6.3743 -0.6761 -0.1999 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3867 -1.6883 -0.2696 C 0 0 0 0 0 3 0 0 0 0 0 0
4.0319 -1.4599 -0.2630 C 0 0 0 0 0 3 0 0 0 0 0 0
3.6449 -0.1130 -0.0516 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8752 0.2541 0.5278 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.4383 -0.7333 1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4306 -1.6943 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2653 -0.8737 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6011 -0.0885 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7641 0.9835 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 -1.5431 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6420 3.3532 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1130 2.1262 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6695 1.3710 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4730 -0.8292 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7554 -2.7059 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 -2.3086 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4958 1.0333 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8580 -0.1313 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6021 -1.2468 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7911 -2.3575 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1638 -2.1460 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9399 -0.6946 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4093 0.2962 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2465 1.4887 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3843 1.7059 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
16 29 1 0
17 18 1 0
17 30 1 0
17 31 1 0
18 19 1 0
18 32 1 0
18 33 1 0
19 20 1 0
20 21 1 0
20 34 1 0
20 35 1 0
21 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.834923 -1.376563 -0.703216 0 VAL=1
M V30 2 C -1.556865 -0.347255 -0.169291 0 VAL=3
M V30 3 C -0.217028 0.248850 -0.088991 0 VAL=3
M V30 4 C 0.969214 -0.457981 -0.021953 0 VAL=3
M V30 5 C 2.244164 0.232259 0.118943 0 VAL=3
M V30 6 C 2.146523 1.720661 0.168739 0 VAL=3
M V30 7 C 0.897910 2.299581 -0.101060 0 VAL=3
M V30 8 N -0.214980 1.612698 -0.320149 0
M V30 9 S 3.703110 2.555048 0.228179 0
M V30 10 C 4.541358 0.993519 0.032261 0 VAL=3
M V30 11 C 5.926034 0.599641 0.098888 0 VAL=3
M V30 12 C 6.374311 -0.676054 -0.199919 0 VAL=3
M V30 13 C 5.386745 -1.688261 -0.269553 0 VAL=3
M V30 14 C 4.031870 -1.459936 -0.262954 0 VAL=3
M V30 15 C 3.644888 -0.113040 -0.051594 0 VAL=3
M V30 16 N -2.875152 0.254132 0.527770 0 VAL=4
M V30 17 C -3.438252 -0.733326 1.425385 0
M V30 18 C -4.430552 -1.694308 0.673937 0
M V30 19 O -5.265277 -0.873652 -0.160667 0
M V30 20 C -4.601086 -0.088475 -1.143310 0
M V30 21 C -3.764098 0.983508 -0.455677 0
M V30 22 H 0.868802 -1.543132 -0.053803 0
M V30 23 H 0.642042 3.353166 -0.211173 0
M V30 24 H -1.112972 2.126155 -0.388448 0
M V30 25 H 6.669521 1.370979 0.477788 0
M V30 26 H 7.473040 -0.829196 -0.330799 0
M V30 27 H 5.755361 -2.705885 -0.502707 0
M V30 28 H 3.380024 -2.308619 -0.099351 0
M V30 29 H -2.495811 1.033282 1.050578 0
M V30 30 H -3.857961 -0.131317 2.229286 0
M V30 31 H -2.602081 -1.246766 1.945963 0
M V30 32 H -3.791129 -2.357467 0.051520 0
M V30 33 H -5.163827 -2.145964 1.307257 0
M V30 34 H -3.939916 -0.694588 -1.768427 0
M V30 35 H -5.409290 0.296207 -1.810988 0
M V30 36 H -3.246469 1.488707 -1.294201 0
M V30 37 H -4.384257 1.705908 0.076974 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 16 29
M V30 29 1 17 18
M V30 30 1 17 30
M V30 31 1 17 31
M V30 32 1 18 19
M V30 33 1 18 32
M V30 34 1 18 33
M V30 35 1 19 20
M V30 36 1 20 21
M V30 37 1 20 34
M V30 38 1 20 35
M V30 39 1 21 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -1,276.88045 | -60.867381 |
395b10e9aae427b422c12d9df4ea905d0116f5e22d2e1c6e6849a3629301dff0 | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2([H])C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
37
H16 C16 S1 N2 O2
O -1.572 -1.368 -0.817
C -1.426 -0.226 -0.374
C -0.147 0.388 0.031
C 1.036 -0.099 -0.455
C 2.221 0.464 -0.087
C 2.151 1.714 0.502
C 0.999 2.111 1.113
N -0.218 1.449 0.879
S 3.741 2.485 0.361
C 4.523 1.002 -0.056
C 5.878 0.517 0.069
C 6.075 -0.808 -0.293
C 5.094 -1.728 -0.652
C 3.764 -1.392 -0.589
C 3.533 -0.027 -0.266
N -2.845 0.560 -0.322
C -3.557 0.473 1.002
C -4.229 -0.875 1.279
O -5.121 -1.178 0.174
C -4.469 -1.361 -1.073
C -3.928 0.104 -1.394
H 0.950 -1.002 -1.070
H 0.931 3.041 1.660
H -0.995 1.683 1.496
H 6.702 1.035 0.523
H 7.112 -1.148 -0.190
H 5.489 -2.690 -1.043
H 2.999 -2.168 -0.629
H -2.549 1.498 -0.494
H -4.187 1.339 0.980
H -2.615 0.707 1.559
H -3.476 -1.740 1.407
H -4.861 -0.918 2.160
H -3.661 -2.096 -1.164
H -5.263 -1.566 -1.762
H -3.580 0.330 -2.369
H -4.655 0.823 -1.099[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
-1.5721 -1.3682 -0.8171 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.4255 -0.2255 -0.3743 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1471 0.3877 0.0312 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0356 -0.0985 -0.4548 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2215 0.4639 -0.0874 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1506 1.7138 0.5019 C 0 0 0 0 0 3 0 0 0 0 0 0
0.9985 2.1106 1.1131 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2177 1.4492 0.8793 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7406 2.4851 0.3607 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5228 1.0019 -0.0557 C 0 0 0 0 0 3 0 0 0 0 0 0
5.8776 0.5166 0.0690 C 0 0 0 0 0 3 0 0 0 0 0 0
6.0750 -0.8079 -0.2926 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0935 -1.7281 -0.6518 C 0 0 0 0 0 3 0 0 0 0 0 0
3.7643 -1.3918 -0.5886 C 0 0 0 0 0 3 0 0 0 0 0 0
3.5326 -0.0266 -0.2657 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8446 0.5599 -0.3220 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.5566 0.4732 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2285 -0.8752 1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1206 -1.1776 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4694 -1.3608 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9278 0.1041 -1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9495 -1.0023 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 3.0411 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9952 1.6832 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7021 1.0348 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1115 -1.1482 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4886 -2.6897 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9985 -2.1683 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5485 1.4978 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 1.3392 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6154 0.7070 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4756 -1.7403 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8605 -0.9179 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6612 -2.0960 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2627 -1.5659 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5796 0.3299 -2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6555 0.8235 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
16 29 1 0
17 18 1 0
17 30 1 0
17 31 1 0
18 19 1 0
18 32 1 0
18 33 1 0
19 20 1 0
20 21 1 0
20 34 1 0
20 35 1 0
21 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.572149 -1.368224 -0.817142 0 VAL=1
M V30 2 C -1.425550 -0.225534 -0.374299 0 VAL=3
M V30 3 C -0.147116 0.387726 0.031157 0 VAL=3
M V30 4 C 1.035570 -0.098502 -0.454819 0 VAL=3
M V30 5 C 2.221496 0.463917 -0.087377 0 VAL=3
M V30 6 C 2.150580 1.713850 0.501914 0 VAL=3
M V30 7 C 0.998509 2.110616 1.113062 0 VAL=3
M V30 8 N -0.217728 1.449235 0.879286 0
M V30 9 S 3.740629 2.485143 0.360741 0
M V30 10 C 4.522823 1.001898 -0.055684 0 VAL=3
M V30 11 C 5.877628 0.516625 0.069039 0 VAL=3
M V30 12 C 6.074996 -0.807882 -0.292574 0 VAL=3
M V30 13 C 5.093543 -1.728056 -0.651824 0 VAL=3
M V30 14 C 3.764345 -1.391786 -0.588636 0 VAL=3
M V30 15 C 3.532573 -0.026600 -0.265733 0 VAL=3
M V30 16 N -2.844573 0.559947 -0.322015 0 VAL=4
M V30 17 C -3.556643 0.473152 1.002457 0
M V30 18 C -4.228521 -0.875221 1.278581 0
M V30 19 O -5.120588 -1.177562 0.173903 0
M V30 20 C -4.469414 -1.360832 -1.072704 0
M V30 21 C -3.927759 0.104145 -1.394411 0
M V30 22 H 0.949537 -1.002309 -1.069935 0
M V30 23 H 0.930561 3.041128 1.659636 0
M V30 24 H -0.995154 1.683234 1.496053 0
M V30 25 H 6.702116 1.034769 0.523113 0
M V30 26 H 7.111529 -1.148215 -0.189781 0
M V30 27 H 5.488621 -2.689718 -1.042869 0
M V30 28 H 2.998521 -2.168263 -0.629247 0
M V30 29 H -2.548504 1.497773 -0.494007 0
M V30 30 H -4.186569 1.339217 0.980204 0
M V30 31 H -2.615368 0.707039 1.559411 0
M V30 32 H -3.475552 -1.740322 1.406885 0
M V30 33 H -4.860516 -0.917853 2.160406 0
M V30 34 H -3.661214 -2.095986 -1.164346 0
M V30 35 H -5.262706 -1.565919 -1.762126 0
M V30 36 H -3.579556 0.329906 -2.368727 0
M V30 37 H -4.655466 0.823496 -1.098716 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 16 29
M V30 29 1 17 18
M V30 30 1 17 30
M V30 31 1 17 31
M V30 32 1 18 19
M V30 33 1 18 32
M V30 34 1 18 33
M V30 35 1 19 20
M V30 36 1 20 21
M V30 37 1 20 34
M V30 38 1 20 35
M V30 39 1 21 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -1,276.872153 | -60.857551 |
199ffccb3a74879324a25ee420e008d052f4154c10d8bf9cbb4eabb771ff7d66 | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2([H])C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
37
H16 C16 S1 N2 O2
O -1.585 -1.333 0.029
C -1.528 -0.148 0.174
C -0.233 0.537 0.223
C 0.878 -0.266 0.109
C 2.122 0.332 0.249
C 2.178 1.773 0.387
C 1.035 2.523 0.453
N -0.143 1.935 0.373
S 3.760 2.407 0.212
C 4.412 0.800 -0.128
C 5.784 0.582 -0.398
C 6.144 -0.740 -0.623
C 5.153 -1.766 -0.496
C 3.821 -1.529 -0.312
C 3.405 -0.196 -0.097
N -2.876 0.525 0.360
C -3.803 -0.273 1.310
C -4.359 -1.571 0.658
O -4.989 -1.270 -0.594
C -4.119 -0.744 -1.565
C -3.644 0.676 -0.960
H 0.690 -1.330 -0.155
H 1.057 3.585 0.611
H -1.009 2.507 0.394
H 6.574 1.403 -0.512
H 7.180 -1.037 -0.902
H 5.434 -2.818 -0.682
H 3.172 -2.389 -0.217
H -2.734 1.464 0.866
H -4.661 0.314 1.611
H -3.188 -0.551 2.179
H -3.549 -2.341 0.460
H -5.080 -1.994 1.367
H -3.248 -1.382 -1.813
H -4.731 -0.528 -2.453
H -2.922 1.229 -1.674
H -4.510 1.303 -0.761[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
-1.5846 -1.3327 0.0292 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.5283 -0.1484 0.1742 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2335 0.5374 0.2234 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8783 -0.2657 0.1087 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1222 0.3320 0.2488 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1779 1.7732 0.3868 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0349 2.5235 0.4531 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1430 1.9352 0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 2.4071 0.2117 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4118 0.8000 -0.1283 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7842 0.5822 -0.3979 C 0 0 0 0 0 3 0 0 0 0 0 0
6.1441 -0.7403 -0.6229 C 0 0 0 0 0 3 0 0 0 0 0 0
5.1527 -1.7662 -0.4957 C 0 0 0 0 0 3 0 0 0 0 0 0
3.8210 -1.5294 -0.3119 C 0 0 0 0 0 3 0 0 0 0 0 0
3.4050 -0.1960 -0.0974 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8763 0.5254 0.3604 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.8035 -0.2727 1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3593 -1.5713 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9885 -1.2702 -0.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1193 -0.7444 -1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6435 0.6757 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6902 -1.3298 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0568 3.5848 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0091 2.5071 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5736 1.4027 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1803 -1.0373 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4335 -2.8176 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1721 -2.3892 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7339 1.4643 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6612 0.3142 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1876 -0.5506 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5486 -2.3408 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0801 -1.9937 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2477 -1.3821 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7305 -0.5279 -2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9221 1.2287 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5104 1.3032 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
16 29 1 0
17 18 1 0
17 30 1 0
17 31 1 0
18 19 1 0
18 32 1 0
18 33 1 0
19 20 1 0
20 21 1 0
20 34 1 0
20 35 1 0
21 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.584641 -1.332689 0.029197 0 VAL=1
M V30 2 C -1.528266 -0.148381 0.174216 0 VAL=3
M V30 3 C -0.233460 0.537394 0.223377 0 VAL=3
M V30 4 C 0.878296 -0.265730 0.108688 0 VAL=3
M V30 5 C 2.122250 0.332039 0.248841 0 VAL=3
M V30 6 C 2.177931 1.773187 0.386773 0 VAL=3
M V30 7 C 1.034856 2.523482 0.453118 0 VAL=3
M V30 8 N -0.143027 1.935227 0.372967 0
M V30 9 S 3.759955 2.407078 0.211750 0
M V30 10 C 4.411836 0.800041 -0.128268 0 VAL=3
M V30 11 C 5.784241 0.582227 -0.397925 0 VAL=3
M V30 12 C 6.144064 -0.740262 -0.622871 0 VAL=3
M V30 13 C 5.152657 -1.766157 -0.495719 0 VAL=3
M V30 14 C 3.821002 -1.529371 -0.311850 0 VAL=3
M V30 15 C 3.404973 -0.196025 -0.097406 0 VAL=3
M V30 16 N -2.876287 0.525396 0.360435 0 VAL=4
M V30 17 C -3.803471 -0.272672 1.310101 0
M V30 18 C -4.359326 -1.571340 0.657879 0
M V30 19 O -4.988537 -1.270221 -0.593901 0
M V30 20 C -4.119303 -0.744383 -1.564580 0
M V30 21 C -3.643535 0.675660 -0.960325 0
M V30 22 H 0.690236 -1.329833 -0.154942 0
M V30 23 H 1.056841 3.584820 0.611081 0
M V30 24 H -1.009056 2.507066 0.394481 0
M V30 25 H 6.573568 1.402725 -0.512324 0
M V30 26 H 7.180296 -1.037328 -0.902189 0
M V30 27 H 5.433518 -2.817555 -0.682086 0
M V30 28 H 3.172108 -2.389202 -0.217070 0
M V30 29 H -2.733863 1.464251 0.866481 0
M V30 30 H -4.661166 0.314233 1.611101 0
M V30 31 H -3.187633 -0.550605 2.179085 0
M V30 32 H -3.548646 -2.340841 0.459866 0
M V30 33 H -5.080125 -1.993655 1.366924 0
M V30 34 H -3.247711 -1.382052 -1.813339 0
M V30 35 H -4.730524 -0.527945 -2.452510 0
M V30 36 H -2.922139 1.228689 -1.674321 0
M V30 37 H -4.510440 1.303243 -0.760640 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 16 29
M V30 29 1 17 18
M V30 30 1 17 30
M V30 31 1 17 31
M V30 32 1 18 19
M V30 33 1 18 32
M V30 34 1 18 33
M V30 35 1 19 20
M V30 36 1 20 21
M V30 37 1 20 34
M V30 38 1 20 35
M V30 39 1 21 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -1,276.930632 | -60.910996 |
f17aad9c6f694550b5ed51a0dbd17e193b60918eb5ff8013420e1940fc28125a | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2([H])C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
37
H16 C16 S1 N2 O2
O -1.506 -1.402 -0.195
C -1.550 -0.208 -0.027
C -0.297 0.532 0.255
C 0.879 -0.200 0.041
C 2.130 0.395 0.129
C 2.194 1.809 0.442
C 1.026 2.466 0.713
N -0.170 1.828 0.552
S 3.813 2.398 0.471
C 4.460 0.829 -0.007
C 5.804 0.521 -0.265
C 6.146 -0.764 -0.640
C 5.118 -1.742 -0.820
C 3.802 -1.437 -0.571
C 3.440 -0.149 -0.126
N -2.869 0.535 -0.105
C -3.746 0.208 1.124
C -4.301 -1.221 1.023
O -5.060 -1.297 -0.174
C -4.343 -1.093 -1.369
C -3.606 0.276 -1.431
H 0.796 -1.253 -0.294
H 0.885 3.527 0.944
H -0.997 2.377 0.838
H 6.558 1.311 -0.217
H 7.174 -1.031 -0.801
H 5.379 -2.716 -1.240
H 3.052 -2.167 -0.767
H -2.686 1.538 -0.035
H -4.572 0.982 1.174
H -3.122 0.349 2.073
H -3.501 -1.959 1.094
H -4.980 -1.433 1.875
H -3.595 -1.903 -1.515
H -5.073 -1.136 -2.188
H -2.914 0.298 -2.344
H -4.390 1.053 -1.554[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
-1.5063 -1.4021 -0.1949 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.5503 -0.2080 -0.0270 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2969 0.5315 0.2549 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8785 -0.2001 0.0410 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1301 0.3953 0.1288 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1938 1.8086 0.4419 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0262 2.4665 0.7134 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1696 1.8277 0.5517 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8128 2.3983 0.4712 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4603 0.8288 -0.0069 C 0 0 0 0 0 3 0 0 0 0 0 0
5.8038 0.5210 -0.2647 C 0 0 0 0 0 3 0 0 0 0 0 0
6.1461 -0.7639 -0.6399 C 0 0 0 0 0 3 0 0 0 0 0 0
5.1180 -1.7421 -0.8205 C 0 0 0 0 0 3 0 0 0 0 0 0
3.8020 -1.4374 -0.5710 C 0 0 0 0 0 3 0 0 0 0 0 0
3.4403 -0.1495 -0.1256 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8687 0.5352 -0.1047 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.7458 0.2083 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3010 -1.2206 1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0599 -1.2966 -0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3432 -1.0930 -1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6065 0.2758 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7958 -1.2526 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 3.5274 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9969 2.3768 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5577 1.3109 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1739 -1.0309 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3789 -2.7158 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0523 -2.1668 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6860 1.5382 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5724 0.9817 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1220 0.3487 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5010 -1.9591 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9799 -1.4327 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5950 -1.9032 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0726 -1.1364 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9136 0.2978 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3904 1.0529 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
16 29 1 0
17 18 1 0
17 30 1 0
17 31 1 0
18 19 1 0
18 32 1 0
18 33 1 0
19 20 1 0
20 21 1 0
20 34 1 0
20 35 1 0
21 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.506330 -1.402140 -0.194852 0 VAL=1
M V30 2 C -1.550274 -0.207961 -0.026973 0 VAL=3
M V30 3 C -0.296950 0.531505 0.254910 0 VAL=3
M V30 4 C 0.878508 -0.200126 0.041047 0 VAL=3
M V30 5 C 2.130050 0.395308 0.128832 0 VAL=3
M V30 6 C 2.193793 1.808625 0.441866 0 VAL=3
M V30 7 C 1.026189 2.466467 0.713447 0 VAL=3
M V30 8 N -0.169569 1.827666 0.551666 0
M V30 9 S 3.812776 2.398255 0.471195 0
M V30 10 C 4.460315 0.828838 -0.006879 0 VAL=3
M V30 11 C 5.803764 0.520976 -0.264706 0 VAL=3
M V30 12 C 6.146069 -0.763914 -0.639907 0 VAL=3
M V30 13 C 5.118022 -1.742104 -0.820461 0 VAL=3
M V30 14 C 3.802019 -1.437368 -0.571034 0 VAL=3
M V30 15 C 3.440336 -0.149477 -0.125619 0 VAL=3
M V30 16 N -2.868733 0.535224 -0.104718 0 VAL=4
M V30 17 C -3.745753 0.208253 1.123660 0
M V30 18 C -4.301043 -1.220573 1.023403 0
M V30 19 O -5.059910 -1.296583 -0.174023 0
M V30 20 C -4.343179 -1.093040 -1.368762 0
M V30 21 C -3.606494 0.275817 -1.431073 0
M V30 22 H 0.795849 -1.252557 -0.293870 0
M V30 23 H 0.884783 3.527374 0.944066 0
M V30 24 H -0.996863 2.376849 0.837597 0
M V30 25 H 6.557689 1.310908 -0.216939 0
M V30 26 H 7.173877 -1.030927 -0.801285 0
M V30 27 H 5.378893 -2.715819 -1.239787 0
M V30 28 H 3.052305 -2.166785 -0.767298 0
M V30 29 H -2.686013 1.538152 -0.034889 0
M V30 30 H -4.572386 0.981689 1.173713 0
M V30 31 H -3.122024 0.348705 2.073157 0
M V30 32 H -3.501038 -1.959078 1.094374 0
M V30 33 H -4.979892 -1.432742 1.874754 0
M V30 34 H -3.594951 -1.903162 -1.515337 0
M V30 35 H -5.072588 -1.136401 -2.187581 0
M V30 36 H -2.913641 0.297831 -2.343956 0
M V30 37 H -4.390369 1.052939 -1.553937 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 16 29
M V30 29 1 17 18
M V30 30 1 17 30
M V30 31 1 17 31
M V30 32 1 18 19
M V30 33 1 18 32
M V30 34 1 18 33
M V30 35 1 19 20
M V30 36 1 20 21
M V30 37 1 20 34
M V30 38 1 20 35
M V30 39 1 21 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -1,276.948047 | -60.925631 |
fe36d1c297e57a8e4ba8c77beac707f596fadbae9fd287861135dfcf7e198d60 | [H].[H].[H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2([H])CC([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
37
H16 C16 S1 N2 O2
O -1.522 -1.597 0.100
C -1.561 -0.344 0.063
C -0.258 0.347 0.205
C 0.870 -0.322 -0.297
C 2.132 0.327 -0.150
C 2.119 1.658 0.307
C 0.981 2.298 0.764
N -0.155 1.644 0.654
S 3.619 2.331 0.645
C 4.467 0.865 0.024
C 5.818 0.646 -0.133
C 6.234 -0.585 -0.557
C 5.291 -1.587 -0.921
C 3.934 -1.410 -0.842
C 3.464 -0.098 -0.309
N -2.787 0.572 -0.203
C -3.745 0.532 1.152
C -4.423 -0.847 1.122
O -5.166 -0.998 -0.111
C -4.269 -1.239 -1.308
C -3.429 0.140 -1.587
H 0.733 -1.331 -0.804
H 0.995 3.306 1.116
H -0.938 2.155 1.305
H 6.522 1.374 0.093
H 7.314 -0.853 -0.430
H 5.663 -2.537 -1.291
H 3.192 -2.119 -1.193
H -2.535 1.642 -0.375
H -4.456 1.403 1.077
H -3.163 0.533 2.096
H -3.758 -1.769 1.236
H -5.110 -0.942 1.956
H -3.671 -2.229 -1.230
H -4.946 -1.351 -2.179
H -2.534 0.077 -2.423
H -4.110 1.126 -1.978[\XYZ] | [V2000]
ChemNLP 3D
37 38 0 0 0 0 0 0 0 0999 V2000
-1.5223 -1.5968 0.1005 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.5613 -0.3444 0.0628 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2583 0.3466 0.2045 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8696 -0.3225 -0.2966 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1321 0.3272 -0.1500 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1187 1.6577 0.3074 C 0 0 0 0 0 3 0 0 0 0 0 0
0.9811 2.2976 0.7645 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1552 1.6437 0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6194 2.3309 0.6446 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4672 0.8655 0.0236 C 0 0 0 0 0 3 0 0 0 0 0 0
5.8177 0.6456 -0.1333 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2340 -0.5854 -0.5570 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2909 -1.5868 -0.9207 C 0 0 0 0 0 3 0 0 0 0 0 0
3.9342 -1.4097 -0.8421 C 0 0 0 0 0 3 0 0 0 0 0 0
3.4641 -0.0983 -0.3091 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.7868 0.5720 -0.2032 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.7447 0.5322 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4233 -0.8468 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1665 -0.9980 -0.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2693 -1.2385 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4294 0.1400 -1.5868 C 0 0 0 0 0 2 0 0 0 0 0 0
0.7327 -1.3310 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9951 3.3063 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9384 2.1548 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5224 1.3744 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3139 -0.8528 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6625 -2.5370 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 -2.1187 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5352 1.6423 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4559 1.4032 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1631 0.5330 2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7584 -1.7693 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1099 -0.9415 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6708 -2.2285 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9461 -1.3508 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5339 0.0768 -2.4232 H 0 0 0 0 0 15 0 0 0 0 0 0
-4.1098 1.1258 -1.9784 H 0 0 0 0 0 15 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
16 29 1 0
17 18 1 0
17 30 1 0
17 31 1 0
18 19 1 0
18 32 1 0
18 33 1 0
19 20 1 0
20 21 1 0
20 34 1 0
20 35 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 38 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.522298 -1.596840 0.100488 0 VAL=1
M V30 2 C -1.561293 -0.344373 0.062766 0 VAL=3
M V30 3 C -0.258341 0.346622 0.204538 0 VAL=3
M V30 4 C 0.869614 -0.322490 -0.296619 0 VAL=3
M V30 5 C 2.132127 0.327175 -0.150010 0 VAL=3
M V30 6 C 2.118693 1.657678 0.307400 0 VAL=3
M V30 7 C 0.981099 2.297646 0.764478 0 VAL=3
M V30 8 N -0.155235 1.643659 0.653649 0
M V30 9 S 3.619441 2.330871 0.644590 0
M V30 10 C 4.467173 0.865457 0.023561 0 VAL=3
M V30 11 C 5.817710 0.645621 -0.133270 0 VAL=3
M V30 12 C 6.234025 -0.585410 -0.557038 0 VAL=3
M V30 13 C 5.290932 -1.586766 -0.920725 0 VAL=3
M V30 14 C 3.934227 -1.409715 -0.842112 0 VAL=3
M V30 15 C 3.464068 -0.098325 -0.309064 0 VAL=3
M V30 16 N -2.786842 0.572000 -0.203177 0 VAL=4
M V30 17 C -3.744725 0.532208 1.152420 0
M V30 18 C -4.423316 -0.846807 1.121821 0
M V30 19 O -5.166484 -0.998035 -0.110886 0
M V30 20 C -4.269334 -1.238526 -1.308436 0
M V30 21 C -3.429418 0.139952 -1.586845 0 VAL=2
M V30 22 H 0.732670 -1.331041 -0.804062 0
M V30 23 H 0.995065 3.306304 1.115759 0
M V30 24 H -0.938398 2.154833 1.305192 0
M V30 25 H 6.522415 1.374361 0.092533 0
M V30 26 H 7.313919 -0.852778 -0.429719 0
M V30 27 H 5.662523 -2.537020 -1.291217 0
M V30 28 H 3.191886 -2.118692 -1.192914 0
M V30 29 H -2.535244 1.642252 -0.374984 0
M V30 30 H -4.455903 1.403194 1.076971 0
M V30 31 H -3.163130 0.532983 2.096207 0
M V30 32 H -3.758357 -1.769251 1.236028 0
M V30 33 H -5.109891 -0.941538 1.956436 0
M V30 34 H -3.670799 -2.228501 -1.230280 0
M V30 35 H -4.946100 -1.350819 -2.179107 0
M V30 36 H -2.533935 0.076770 -2.423186 0 VAL=-1
M V30 37 H -4.109804 1.125830 -1.978355 0 VAL=-1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 16 29
M V30 29 1 17 18
M V30 30 1 17 30
M V30 31 1 17 31
M V30 32 1 18 19
M V30 33 1 18 32
M V30 34 1 18 33
M V30 35 1 19 20
M V30 36 1 20 21
M V30 37 1 20 34
M V30 38 1 20 35
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -1,276.844789 | -60.823683 |
d0eb9b2a689de5819e6c44076aec7b2fbcc2d9f04a4cd3c303e53ab94bdf82ce | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2([H])C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
37
H16 C16 S1 N2 O2
O -1.247 -2.130 -0.521
C -1.371 -0.980 -0.248
C -0.248 -0.065 -0.065
C 1.026 -0.602 -0.227
C 2.158 0.200 -0.070
C 1.957 1.581 0.260
C 0.682 2.081 0.413
N -0.374 1.264 0.251
S 3.434 2.444 0.421
C 4.360 1.015 0.059
C 5.744 0.934 0.001
C 6.314 -0.292 -0.302
C 5.521 -1.424 -0.546
C 4.146 -1.352 -0.491
C 3.540 -0.121 -0.185
N -2.815 -0.528 -0.101
C -3.295 0.434 -1.135
C -4.846 0.448 -1.030
O -5.249 -0.424 -0.008
C -4.781 -0.093 1.272
C -3.227 -0.132 1.277
H 1.112 -1.654 -0.476
H 0.466 3.114 0.662
H -1.292 1.671 0.373
H 6.359 1.805 0.189
H 7.394 -0.378 -0.353
H 6.002 -2.366 -0.781
H 3.534 -2.226 -0.679
H -3.334 -1.402 -0.292
H -2.860 1.416 -0.942
H -2.953 0.071 -2.107
H -5.198 1.472 -0.843
H -5.294 0.070 -1.953
H -5.131 0.903 1.580
H -5.184 -0.848 1.953
H -2.791 0.839 1.518
H -2.838 -0.885 1.966[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
-1.2469 -2.1297 -0.5205 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.3706 -0.9796 -0.2475 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2485 -0.0653 -0.0647 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0259 -0.6015 -0.2265 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1577 0.1997 -0.0704 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9569 1.5814 0.2596 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6818 2.0811 0.4131 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3738 1.2645 0.2508 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4342 2.4439 0.4208 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 1.0145 0.0592 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7443 0.9339 0.0015 C 0 0 0 0 0 3 0 0 0 0 0 0
6.3141 -0.2920 -0.3024 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5214 -1.4236 -0.5459 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1461 -1.3519 -0.4905 C 0 0 0 0 0 3 0 0 0 0 0 0
3.5399 -0.1213 -0.1845 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8147 -0.5285 -0.1010 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.2952 0.4340 -1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8457 0.4479 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2490 -0.4237 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7810 -0.0931 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2273 -0.1321 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1123 -1.6538 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4660 3.1144 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2925 1.6708 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3592 1.8053 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3936 -0.3784 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0016 -2.3663 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5339 -2.2257 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3342 -1.4020 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8597 1.4161 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9531 0.0709 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1984 1.4722 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2944 0.0698 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1307 0.9027 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1842 -0.8483 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7908 0.8389 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8383 -0.8849 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
16 29 1 0
17 18 1 0
17 30 1 0
17 31 1 0
18 19 1 0
18 32 1 0
18 33 1 0
19 20 1 0
20 21 1 0
20 34 1 0
20 35 1 0
21 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.246911 -2.129707 -0.520509 0 VAL=1
M V30 2 C -1.370583 -0.979552 -0.247510 0 VAL=3
M V30 3 C -0.248485 -0.065263 -0.064730 0 VAL=3
M V30 4 C 1.025872 -0.601510 -0.226527 0 VAL=3
M V30 5 C 2.157745 0.199745 -0.070410 0 VAL=3
M V30 6 C 1.956922 1.581353 0.259550 0 VAL=3
M V30 7 C 0.681844 2.081051 0.413055 0 VAL=3
M V30 8 N -0.373821 1.264464 0.250809 0
M V30 9 S 3.434247 2.443917 0.420787 0
M V30 10 C 4.360325 1.014549 0.059165 0 VAL=3
M V30 11 C 5.744276 0.933886 0.001456 0 VAL=3
M V30 12 C 6.314115 -0.292035 -0.302385 0 VAL=3
M V30 13 C 5.521398 -1.423571 -0.545878 0 VAL=3
M V30 14 C 4.146125 -1.351873 -0.490510 0 VAL=3
M V30 15 C 3.539860 -0.121275 -0.184505 0 VAL=3
M V30 16 N -2.814707 -0.528478 -0.101045 0 VAL=4
M V30 17 C -3.295161 0.434011 -1.134863 0
M V30 18 C -4.845742 0.447899 -1.030127 0
M V30 19 O -5.249045 -0.423710 -0.008015 0
M V30 20 C -4.781036 -0.093117 1.272100 0
M V30 21 C -3.227347 -0.132119 1.276839 0
M V30 22 H 1.112321 -1.653826 -0.475769 0
M V30 23 H 0.465961 3.114371 0.661766 0
M V30 24 H -1.292490 1.670804 0.372897 0
M V30 25 H 6.359224 1.805299 0.188788 0
M V30 26 H 7.393559 -0.378391 -0.352958 0
M V30 27 H 6.001562 -2.366342 -0.780760 0
M V30 28 H 3.533893 -2.225712 -0.678538 0
M V30 29 H -3.334205 -1.402026 -0.291511 0
M V30 30 H -2.859681 1.416131 -0.941949 0
M V30 31 H -2.953136 0.070912 -2.106812 0
M V30 32 H -5.198374 1.472189 -0.842952 0
M V30 33 H -5.294362 0.069795 -1.953056 0
M V30 34 H -5.130673 0.902730 1.579665 0
M V30 35 H -5.184176 -0.848341 1.952654 0
M V30 36 H -2.790845 0.838907 1.517676 0
M V30 37 H -2.838263 -0.884944 1.966321 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 16 29
M V30 29 1 17 18
M V30 30 1 17 30
M V30 31 1 17 31
M V30 32 1 18 19
M V30 33 1 18 32
M V30 34 1 18 33
M V30 35 1 19 20
M V30 36 1 20 21
M V30 37 1 20 34
M V30 38 1 20 35
M V30 39 1 21 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -1,276.966636 | -60.942914 |
cc8f5de2f4b2abbbf707325b21e81e575414c69a8592300e45a79cf30cfbfe84 | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2([H])C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
37
H16 C16 S1 N2 O2
O -1.365 -1.213 -1.580
C -1.406 -0.482 -0.623
C -0.230 0.060 -0.070
C 1.031 -0.411 -0.365
C 2.227 0.271 -0.127
C 2.166 1.657 0.298
C 0.888 2.081 0.725
N -0.219 1.395 0.478
S 3.677 2.504 0.375
C 4.454 0.971 0.009
C 5.788 0.763 0.260
C 6.271 -0.510 -0.103
C 5.487 -1.600 -0.334
C 4.127 -1.448 -0.457
C 3.632 -0.181 -0.245
N -2.825 -0.376 -0.114
C -3.859 -0.038 -1.191
C -5.160 -0.864 -0.809
O -5.365 -0.886 0.600
C -4.789 0.201 1.243
C -3.266 0.319 1.150
H 0.998 -1.466 -0.731
H 0.780 3.126 1.129
H -1.107 1.905 0.633
H 6.512 1.534 0.586
H 7.272 -0.771 0.211
H 5.875 -2.627 -0.581
H 3.516 -2.324 -0.540
H -3.067 -1.344 -0.030
H -4.127 0.984 -1.260
H -3.544 -0.357 -2.209
H -6.062 -0.440 -1.268
H -5.102 -1.872 -1.168
H -5.353 1.126 0.825
H -5.088 0.141 2.313
H -2.893 1.292 1.113
H -2.812 -0.306 1.957[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
-1.3652 -1.2128 -1.5799 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.4064 -0.4820 -0.6227 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2300 0.0596 -0.0704 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0310 -0.4106 -0.3654 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2275 0.2712 -0.1272 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1660 1.6569 0.2980 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8878 2.0807 0.7248 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2190 1.3949 0.4781 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 2.5039 0.3750 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4545 0.9714 0.0089 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7882 0.7631 0.2603 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2711 -0.5104 -0.1025 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4870 -1.6004 -0.3335 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1265 -1.4475 -0.4571 C 0 0 0 0 0 3 0 0 0 0 0 0
3.6315 -0.1813 -0.2449 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8251 -0.3762 -0.1140 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.8591 -0.0381 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1603 -0.8638 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3649 -0.8858 0.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7888 0.2010 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2664 0.3187 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9976 -1.4664 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7796 3.1260 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 1.9046 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5122 1.5337 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2723 -0.7714 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8746 -2.6273 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5164 -2.3243 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0667 -1.3439 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1273 0.9837 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5442 -0.3569 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0621 -0.4402 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1023 -1.8718 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3526 1.1259 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0878 0.1411 2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8930 1.2923 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8123 -0.3064 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
16 29 1 0
17 18 1 0
17 30 1 0
17 31 1 0
18 19 1 0
18 32 1 0
18 33 1 0
19 20 1 0
20 21 1 0
20 34 1 0
20 35 1 0
21 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.365233 -1.212805 -1.579917 0 VAL=1
M V30 2 C -1.406351 -0.482017 -0.622685 0 VAL=3
M V30 3 C -0.229967 0.059591 -0.070378 0 VAL=3
M V30 4 C 1.030983 -0.410583 -0.365428 0 VAL=3
M V30 5 C 2.227486 0.271200 -0.127233 0 VAL=3
M V30 6 C 2.165983 1.656889 0.297966 0 VAL=3
M V30 7 C 0.887759 2.080728 0.724821 0 VAL=3
M V30 8 N -0.218963 1.394883 0.478098 0
M V30 9 S 3.676794 2.503898 0.374979 0
M V30 10 C 4.454499 0.971429 0.008949 0 VAL=3
M V30 11 C 5.788166 0.763139 0.260257 0 VAL=3
M V30 12 C 6.271085 -0.510444 -0.102540 0 VAL=3
M V30 13 C 5.487025 -1.600403 -0.333539 0 VAL=3
M V30 14 C 4.126543 -1.447505 -0.457136 0 VAL=3
M V30 15 C 3.631503 -0.181269 -0.244918 0 VAL=3
M V30 16 N -2.825102 -0.376238 -0.114025 0 VAL=4
M V30 17 C -3.859139 -0.038116 -1.191034 0
M V30 18 C -5.160302 -0.863790 -0.809127 0
M V30 19 O -5.364886 -0.885750 0.599780 0
M V30 20 C -4.788812 0.200970 1.243444 0
M V30 21 C -3.266367 0.318684 1.149689 0
M V30 22 H 0.997603 -1.466383 -0.731051 0
M V30 23 H 0.779557 3.126001 1.128517 0
M V30 24 H -1.107218 1.904561 0.632795 0
M V30 25 H 6.512250 1.533667 0.585962 0
M V30 26 H 7.272272 -0.771439 0.210560 0
M V30 27 H 5.874615 -2.627265 -0.581162 0
M V30 28 H 3.516423 -2.324347 -0.539695 0
M V30 29 H -3.066659 -1.343918 -0.030430 0
M V30 30 H -4.127333 0.983732 -1.260249 0
M V30 31 H -3.544188 -0.356933 -2.209451 0
M V30 32 H -6.062079 -0.440242 -1.267977 0
M V30 33 H -5.102272 -1.871813 -1.167665 0
M V30 34 H -5.352632 1.125897 0.824689 0
M V30 35 H -5.087803 0.141073 2.312940 0
M V30 36 H -2.892960 1.292304 1.113026 0
M V30 37 H -2.812348 -0.306378 1.957406 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 16 29
M V30 29 1 17 18
M V30 30 1 17 30
M V30 31 1 17 31
M V30 32 1 18 19
M V30 33 1 18 32
M V30 34 1 18 33
M V30 35 1 19 20
M V30 36 1 20 21
M V30 37 1 20 34
M V30 38 1 20 35
M V30 39 1 21 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -1,276.888148 | -60.874948 |
a149ed1aa139133ae58074fb78cf8992407451d650f6733337244603880de6a3 | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2([H])C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
37
H16 C16 S1 N2 O2
O -1.297 -2.358 -0.675
C -1.360 -1.235 -0.273
C -0.207 -0.352 0.057
C 1.094 -0.701 -0.153
C 2.228 0.184 -0.057
C 1.898 1.514 0.333
C 0.626 1.842 0.770
N -0.373 0.898 0.707
S 3.271 2.606 0.105
C 4.301 1.167 -0.249
C 5.692 1.127 -0.215
C 6.200 -0.181 -0.167
C 5.567 -1.425 -0.465
C 4.223 -1.414 -0.334
C 3.607 -0.110 -0.254
N -2.822 -0.636 -0.125
C -3.060 0.642 -0.799
C -4.508 0.591 -1.273
O -5.259 0.193 -0.091
C -4.783 0.283 1.251
C -3.411 -0.635 1.272
H 1.222 -1.739 -0.624
H 0.490 2.812 1.258
H -1.224 1.399 0.963
H 6.373 1.934 0.017
H 7.303 -0.231 0.069
H 6.124 -2.328 -0.403
H 3.568 -2.285 -0.212
H -3.433 -1.386 -0.711
H -3.084 1.346 0.042
H -2.402 0.813 -1.673
H -4.925 1.493 -1.545
H -4.582 -0.253 -1.905
H -4.536 1.322 1.478
H -5.476 -0.242 1.870
H -2.750 -0.166 1.951
H -3.552 -1.650 1.585[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
-1.2971 -2.3581 -0.6749 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.3599 -1.2353 -0.2728 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2072 -0.3520 0.0567 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0939 -0.7009 -0.1532 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2276 0.1843 -0.0573 C 0 0 0 0 0 3 0 0 0 0 0 0
1.8983 1.5137 0.3329 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6265 1.8421 0.7702 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3726 0.8984 0.7067 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2712 2.6058 0.1047 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3013 1.1671 -0.2492 C 0 0 0 0 0 3 0 0 0 0 0 0
5.6921 1.1268 -0.2154 C 0 0 0 0 0 3 0 0 0 0 0 0
6.1997 -0.1811 -0.1672 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5674 -1.4245 -0.4649 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2234 -1.4135 -0.3340 C 0 0 0 0 0 3 0 0 0 0 0 0
3.6067 -0.1097 -0.2536 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8221 -0.6364 -0.1248 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.0599 0.6425 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5081 0.5908 -1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2592 0.1934 -0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7828 0.2834 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4108 -0.6346 1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2224 -1.7393 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 2.8125 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2236 1.3988 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3733 1.9342 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3029 -0.2314 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1243 -2.3283 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5678 -2.2852 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4327 -1.3859 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0841 1.3457 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4021 0.8128 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9247 1.4929 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5819 -0.2528 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5362 1.3222 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4763 -0.2422 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7497 -0.1662 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5518 -1.6504 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
16 29 1 0
17 18 1 0
17 30 1 0
17 31 1 0
18 19 1 0
18 32 1 0
18 33 1 0
19 20 1 0
20 21 1 0
20 34 1 0
20 35 1 0
21 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.297079 -2.358068 -0.674879 0 VAL=1
M V30 2 C -1.359904 -1.235332 -0.272754 0 VAL=3
M V30 3 C -0.207158 -0.351989 0.056658 0 VAL=3
M V30 4 C 1.093888 -0.700910 -0.153161 0 VAL=3
M V30 5 C 2.227644 0.184299 -0.057314 0 VAL=3
M V30 6 C 1.898317 1.513656 0.332926 0 VAL=3
M V30 7 C 0.626481 1.842141 0.770174 0 VAL=3
M V30 8 N -0.372561 0.898379 0.706727 0
M V30 9 S 3.271195 2.605845 0.104717 0
M V30 10 C 4.301257 1.167113 -0.249190 0 VAL=3
M V30 11 C 5.692102 1.126784 -0.215352 0 VAL=3
M V30 12 C 6.199693 -0.181094 -0.167223 0 VAL=3
M V30 13 C 5.567442 -1.424541 -0.464885 0 VAL=3
M V30 14 C 4.223387 -1.413501 -0.334032 0 VAL=3
M V30 15 C 3.606655 -0.109729 -0.253563 0 VAL=3
M V30 16 N -2.822050 -0.636440 -0.124790 0 VAL=4
M V30 17 C -3.059876 0.642470 -0.798691 0
M V30 18 C -4.508069 0.590759 -1.273213 0
M V30 19 O -5.259221 0.193394 -0.090722 0
M V30 20 C -4.782767 0.283425 1.250885 0
M V30 21 C -3.410782 -0.634563 1.272320 0
M V30 22 H 1.222354 -1.739286 -0.624312 0
M V30 23 H 0.489928 2.812456 1.258226 0
M V30 24 H -1.223594 1.398814 0.962773 0
M V30 25 H 6.373300 1.934237 0.017427 0
M V30 26 H 7.302909 -0.231394 0.069318 0
M V30 27 H 6.124323 -2.328253 -0.402591 0
M V30 28 H 3.567782 -2.285208 -0.211917 0
M V30 29 H -3.432674 -1.385877 -0.711128 0
M V30 30 H -3.084055 1.345676 0.042203 0
M V30 31 H -2.402150 0.812785 -1.672803 0
M V30 32 H -4.924703 1.492878 -1.545417 0
M V30 33 H -4.581853 -0.252832 -1.905158 0
M V30 34 H -4.536168 1.322244 1.478112 0
M V30 35 H -5.476321 -0.242245 1.869915 0
M V30 36 H -2.749664 -0.166186 1.951025 0
M V30 37 H -3.551832 -1.650420 1.584531 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 16 29
M V30 29 1 17 18
M V30 30 1 17 30
M V30 31 1 17 31
M V30 32 1 18 19
M V30 33 1 18 32
M V30 34 1 18 33
M V30 35 1 19 20
M V30 36 1 20 21
M V30 37 1 20 34
M V30 38 1 20 35
M V30 39 1 21 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -1,276.864653 | -60.851984 |
046d1156858b5bd6effaad3a09470ad392b78aab2cf2949e44da433dbf461cc5 | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2([H])C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
37
H16 C16 S1 N2 O2
O -1.294 -2.041 -0.551
C -1.327 -0.933 -0.155
C -0.195 -0.214 0.207
C 1.125 -0.595 -0.161
C 2.238 0.273 -0.102
C 1.967 1.595 0.401
C 0.638 2.019 0.727
N -0.385 1.101 0.671
S 3.491 2.445 0.517
C 4.459 1.101 -0.190
C 5.824 1.022 -0.327
C 6.219 -0.283 -0.572
C 5.492 -1.473 -0.522
C 4.102 -1.402 -0.334
C 3.577 -0.098 -0.322
N -2.877 -0.459 -0.124
C -3.402 0.111 -1.408
C -4.874 0.395 -1.127
O -5.203 -0.529 -0.093
C -4.913 0.014 1.162
C -3.272 0.235 1.130
H 1.124 -1.585 -0.504
H 0.412 2.949 1.274
H -1.128 1.263 1.374
H 6.550 1.844 -0.249
H 7.302 -0.398 -0.720
H 6.192 -2.296 -0.434
H 3.372 -2.161 -0.267
H -3.397 -1.308 -0.068
H -2.827 0.987 -1.698
H -3.262 -0.594 -2.218
H -5.119 1.360 -0.833
H -5.285 0.187 -2.065
H -5.497 0.949 1.274
H -5.080 -0.705 1.924
H -3.173 1.301 1.251
H -2.699 -0.264 1.904[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
-1.2944 -2.0412 -0.5507 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.3269 -0.9332 -0.1549 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1954 -0.2135 0.2068 C 0 0 0 0 0 3 0 0 0 0 0 0
1.1250 -0.5947 -0.1613 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2376 0.2727 -0.1016 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9673 1.5946 0.4009 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6378 2.0187 0.7270 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3845 1.1013 0.6711 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 2.4448 0.5174 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4592 1.1005 -0.1901 C 0 0 0 0 0 3 0 0 0 0 0 0
5.8239 1.0216 -0.3272 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2187 -0.2826 -0.5719 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4924 -1.4726 -0.5221 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1018 -1.4022 -0.3343 C 0 0 0 0 0 3 0 0 0 0 0 0
3.5771 -0.0977 -0.3221 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8774 -0.4587 -0.1238 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.4023 0.1106 -1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8740 0.3954 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2026 -0.5287 -0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 0.0141 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2717 0.2349 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1236 -1.5852 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 2.9490 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1285 1.2634 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5500 1.8443 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3016 -0.3980 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1916 -2.2961 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3724 -2.1615 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3970 -1.3083 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8272 0.9868 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2623 -0.5938 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1194 1.3604 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2846 0.1868 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4970 0.9489 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0802 -0.7053 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1732 1.3007 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6990 -0.2642 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
16 29 1 0
17 18 1 0
17 30 1 0
17 31 1 0
18 19 1 0
18 32 1 0
18 33 1 0
19 20 1 0
20 21 1 0
20 34 1 0
20 35 1 0
21 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.294371 -2.041242 -0.550657 0 VAL=1
M V30 2 C -1.326892 -0.933202 -0.154946 0 VAL=3
M V30 3 C -0.195443 -0.213517 0.206834 0 VAL=3
M V30 4 C 1.124976 -0.594663 -0.161297 0 VAL=3
M V30 5 C 2.237578 0.272681 -0.101628 0 VAL=3
M V30 6 C 1.967285 1.594632 0.400852 0 VAL=3
M V30 7 C 0.637800 2.018737 0.727018 0 VAL=3
M V30 8 N -0.384517 1.101324 0.671108 0
M V30 9 S 3.491374 2.444825 0.517398 0
M V30 10 C 4.459202 1.100522 -0.190131 0 VAL=3
M V30 11 C 5.823876 1.021595 -0.327182 0 VAL=3
M V30 12 C 6.218658 -0.282569 -0.571888 0 VAL=3
M V30 13 C 5.492430 -1.472618 -0.522134 0 VAL=3
M V30 14 C 4.101764 -1.402226 -0.334343 0 VAL=3
M V30 15 C 3.577143 -0.097663 -0.322050 0 VAL=3
M V30 16 N -2.877442 -0.458723 -0.123753 0 VAL=4
M V30 17 C -3.402285 0.110638 -1.407751 0
M V30 18 C -4.874023 0.395412 -1.127263 0
M V30 19 O -5.202628 -0.528671 -0.093190 0
M V30 20 C -4.913154 0.014099 1.161567 0
M V30 21 C -3.271666 0.234936 1.130147 0
M V30 22 H 1.123591 -1.585190 -0.504094 0
M V30 23 H 0.411654 2.949026 1.274181 0
M V30 24 H -1.128481 1.263400 1.373795 0
M V30 25 H 6.549960 1.844336 -0.248998 0
M V30 26 H 7.301618 -0.397956 -0.719696 0
M V30 27 H 6.191621 -2.296121 -0.434030 0
M V30 28 H 3.372382 -2.161456 -0.266915 0
M V30 29 H -3.397024 -1.308304 -0.067583 0
M V30 30 H -2.827212 0.986834 -1.697673 0
M V30 31 H -3.262253 -0.593832 -2.218161 0
M V30 32 H -5.119403 1.360429 -0.833032 0
M V30 33 H -5.284596 0.186809 -2.065148 0
M V30 34 H -5.496953 0.948937 1.274206 0
M V30 35 H -5.080154 -0.705276 1.923804 0
M V30 36 H -3.173249 1.300694 1.251187 0
M V30 37 H -2.698975 -0.264183 1.904119 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 16 29
M V30 29 1 17 18
M V30 30 1 17 30
M V30 31 1 17 31
M V30 32 1 18 19
M V30 33 1 18 32
M V30 34 1 18 33
M V30 35 1 19 20
M V30 36 1 20 21
M V30 37 1 20 34
M V30 38 1 20 35
M V30 39 1 21 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -1,276.865601 | -60.853697 |
ba53043b90dfa486c6f3993118360351f49bf5ae18c99010c20e2f1f65fdf27d | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2([H])C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
37
H16 C16 S1 N2 O2
O -1.180 -2.242 -0.198
C -1.380 -1.050 -0.150
C -0.266 -0.077 -0.049
C 1.017 -0.623 -0.201
C 2.129 0.175 -0.082
C 1.952 1.539 0.354
C 0.692 2.077 0.501
N -0.371 1.296 0.243
S 3.421 2.404 0.552
C 4.347 1.031 0.039
C 5.703 0.976 -0.082
C 6.290 -0.220 -0.467
C 5.494 -1.386 -0.663
C 4.104 -1.323 -0.638
C 3.526 -0.103 -0.259
N -2.815 -0.588 -0.064
C -3.197 0.341 -1.187
C -4.743 0.458 -1.174
O -5.228 -0.345 -0.103
C -4.815 0.030 1.169
C -3.275 -0.050 1.256
H 1.096 -1.682 -0.458
H 0.467 3.068 0.849
H -1.253 1.727 0.442
H 6.353 1.826 0.045
H 7.355 -0.306 -0.535
H 5.988 -2.305 -0.873
H 3.463 -2.192 -0.802
H -3.392 -1.462 -0.154
H -2.665 1.296 -1.020
H -2.809 -0.120 -2.103
H -5.075 1.528 -1.053
H -5.184 0.039 -2.063
H -5.098 1.048 1.476
H -5.265 -0.705 1.845
H -2.800 0.913 1.433
H -2.959 -0.847 1.968[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
-1.1803 -2.2419 -0.1977 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.3804 -1.0501 -0.1499 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2658 -0.0767 -0.0492 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0171 -0.6227 -0.2011 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1287 0.1751 -0.0821 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9517 1.5392 0.3538 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6916 2.0770 0.5009 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3712 1.2965 0.2428 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4208 2.4040 0.5523 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3472 1.0313 0.0388 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7028 0.9760 -0.0818 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2898 -0.2196 -0.4673 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4937 -1.3863 -0.6632 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1043 -1.3228 -0.6384 C 0 0 0 0 0 3 0 0 0 0 0 0
3.5256 -0.1031 -0.2587 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8146 -0.5878 -0.0642 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.1972 0.3414 -1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7428 0.4582 -1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2279 -0.3449 -0.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8149 0.0296 1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2749 -0.0505 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0959 -1.6824 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4669 3.0685 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2531 1.7275 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3535 1.8264 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3555 -0.3058 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9882 -2.3052 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4632 -2.1923 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3919 -1.4616 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6650 1.2957 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8094 -0.1205 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0750 1.5275 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1840 0.0392 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0981 1.0482 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2646 -0.7055 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8001 0.9130 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9587 -0.8469 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
16 29 1 0
17 18 1 0
17 30 1 0
17 31 1 0
18 19 1 0
18 32 1 0
18 33 1 0
19 20 1 0
20 21 1 0
20 34 1 0
20 35 1 0
21 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.180338 -2.241901 -0.197719 0 VAL=1
M V30 2 C -1.380437 -1.050080 -0.149858 0 VAL=3
M V30 3 C -0.265830 -0.076673 -0.049232 0 VAL=3
M V30 4 C 1.017095 -0.622700 -0.201097 0 VAL=3
M V30 5 C 2.128720 0.175076 -0.082067 0 VAL=3
M V30 6 C 1.951718 1.539162 0.353808 0 VAL=3
M V30 7 C 0.691594 2.076974 0.500914 0 VAL=3
M V30 8 N -0.371209 1.296484 0.242783 0
M V30 9 S 3.420801 2.404036 0.552328 0
M V30 10 C 4.347219 1.031311 0.038814 0 VAL=3
M V30 11 C 5.702846 0.976042 -0.081763 0 VAL=3
M V30 12 C 6.289829 -0.219556 -0.467295 0 VAL=3
M V30 13 C 5.493651 -1.386318 -0.663178 0 VAL=3
M V30 14 C 4.104269 -1.322759 -0.638437 0 VAL=3
M V30 15 C 3.525563 -0.103072 -0.258703 0 VAL=3
M V30 16 N -2.814552 -0.587795 -0.064151 0 VAL=4
M V30 17 C -3.197223 0.341380 -1.186658 0
M V30 18 C -4.742846 0.458240 -1.174458 0
M V30 19 O -5.227922 -0.344918 -0.103303 0
M V30 20 C -4.814851 0.029609 1.168518 0
M V30 21 C -3.274890 -0.050470 1.256292 0
M V30 22 H 1.095878 -1.682429 -0.457816 0
M V30 23 H 0.466896 3.068472 0.848792 0
M V30 24 H -1.253082 1.727483 0.441654 0
M V30 25 H 6.353490 1.826363 0.044784 0
M V30 26 H 7.355499 -0.305808 -0.535082 0
M V30 27 H 5.988232 -2.305187 -0.873463 0
M V30 28 H 3.463207 -2.192337 -0.802068 0
M V30 29 H -3.391854 -1.461580 -0.154027 0
M V30 30 H -2.665042 1.295712 -1.019788 0
M V30 31 H -2.809447 -0.120475 -2.102522 0
M V30 32 H -5.074985 1.527503 -1.053371 0
M V30 33 H -5.184048 0.039249 -2.063173 0
M V30 34 H -5.098080 1.048169 1.476119 0
M V30 35 H -5.264644 -0.705487 1.844654 0
M V30 36 H -2.800050 0.912974 1.433495 0
M V30 37 H -2.958682 -0.846891 1.967722 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 16 29
M V30 29 1 17 18
M V30 30 1 17 30
M V30 31 1 17 31
M V30 32 1 18 19
M V30 33 1 18 32
M V30 34 1 18 33
M V30 35 1 19 20
M V30 36 1 20 21
M V30 37 1 20 34
M V30 38 1 20 35
M V30 39 1 21 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -1,276.949433 | -60.928927 |
e05156cb6d90cd70daaf5e48ebe45bf73922e6ccf62bea1561ca4757c4c0ca4d | [H].[H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2([H])C([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
37
H16 C16 S1 N2 O2
O -1.217 -2.054 -0.420
C -1.341 -0.940 -0.052
C -0.231 -0.059 0.265
C 0.973 -0.559 -0.089
C 2.120 0.192 0.072
C 1.980 1.614 0.279
C 0.713 2.104 0.585
N -0.364 1.252 0.593
S 3.486 2.513 0.197
C 4.330 1.034 -0.190
C 5.679 0.978 -0.257
C 6.253 -0.323 -0.379
C 5.481 -1.453 -0.496
C 4.134 -1.396 -0.411
C 3.507 -0.127 -0.198
N -2.803 -0.628 -0.025
C -3.028 0.536 -0.956
C -4.634 0.669 -1.174
O -5.280 -0.334 -0.387
C -4.993 -0.218 1.034
C -3.465 -0.624 1.398
H 1.001 -1.592 -0.525
H 0.543 3.104 0.896
H -1.287 1.562 0.842
H 6.317 1.905 -0.261
H 7.342 -0.433 -0.401
H 5.973 -2.399 -0.691
H 3.586 -2.422 -0.394
H -3.269 -1.425 -0.617
H -2.603 1.451 -0.467
H -2.416 0.447 -1.884
H -4.901 1.676 -0.814
H -4.909 0.493 -2.254
H -5.093 0.888 1.386
H -5.653 -0.956 1.521
H -2.735 0.153 1.979
H -3.368 -1.688 1.890[\XYZ] | [V2000]
ChemNLP 3D
37 39 0 0 0 0 0 0 0 0999 V2000
-1.2170 -2.0536 -0.4201 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.3415 -0.9404 -0.0516 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2315 -0.0590 0.2650 C 0 0 0 0 0 3 0 0 0 0 0 0
0.9726 -0.5587 -0.0887 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1201 0.1923 0.0715 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9795 1.6140 0.2792 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7126 2.1045 0.5850 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3639 1.2522 0.5926 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4857 2.5128 0.1973 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3296 1.0343 -0.1899 C 0 0 0 0 0 3 0 0 0 0 0 0
5.6795 0.9779 -0.2574 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2525 -0.3232 -0.3791 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4810 -1.4533 -0.4956 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1337 -1.3962 -0.4113 C 0 0 0 0 0 3 0 0 0 0 0 0
3.5068 -0.1270 -0.1980 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8033 -0.6280 -0.0247 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.0284 0.5364 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6345 0.6686 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2801 -0.3339 -0.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9928 -0.2183 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 -0.6239 1.3981 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0011 -1.5916 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5429 3.1039 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2867 1.5619 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3166 1.9047 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3425 -0.4332 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9734 -2.3986 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5864 -2.4216 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2694 -1.4247 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6035 1.4512 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4160 0.4471 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9008 1.6762 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9086 0.4929 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0927 0.8875 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6528 -0.9558 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7349 0.1533 1.9786 H 0 0 0 0 0 15 0 0 0 0 0 0
-3.3678 -1.6884 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
16 29 1 0
17 18 1 0
17 30 1 0
17 31 1 0
18 19 1 0
18 32 1 0
18 33 1 0
19 20 1 0
20 21 1 0
20 34 1 0
20 35 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 39 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.217001 -2.053604 -0.420083 0 VAL=1
M V30 2 C -1.341458 -0.940381 -0.051637 0 VAL=3
M V30 3 C -0.231453 -0.059030 0.264975 0 VAL=3
M V30 4 C 0.972568 -0.558746 -0.088688 0 VAL=3
M V30 5 C 2.120107 0.192347 0.071503 0 VAL=3
M V30 6 C 1.979518 1.613964 0.279217 0 VAL=3
M V30 7 C 0.712569 2.104499 0.585035 0 VAL=3
M V30 8 N -0.363949 1.252173 0.592605 0
M V30 9 S 3.485711 2.512758 0.197325 0
M V30 10 C 4.329610 1.034276 -0.189889 0 VAL=3
M V30 11 C 5.679453 0.977917 -0.257398 0 VAL=3
M V30 12 C 6.252507 -0.323227 -0.379069 0 VAL=3
M V30 13 C 5.481012 -1.453307 -0.495630 0 VAL=3
M V30 14 C 4.133666 -1.396184 -0.411333 0 VAL=3
M V30 15 C 3.506834 -0.127004 -0.198050 0 VAL=3
M V30 16 N -2.803341 -0.627979 -0.024720 0 VAL=4
M V30 17 C -3.028387 0.536402 -0.955783 0
M V30 18 C -4.634494 0.668583 -1.173689 0
M V30 19 O -5.280140 -0.333903 -0.386898 0
M V30 20 C -4.992825 -0.218292 1.034225 0
M V30 21 C -3.464934 -0.623855 1.398101 0 VAL=3
M V30 22 H 1.001085 -1.591603 -0.525002 0
M V30 23 H 0.542857 3.103902 0.895565 0
M V30 24 H -1.286695 1.561910 0.842074 0
M V30 25 H 6.316585 1.904659 -0.261151 0
M V30 26 H 7.342456 -0.433150 -0.400769 0
M V30 27 H 5.973384 -2.398634 -0.690808 0
M V30 28 H 3.586443 -2.421557 -0.393736 0
M V30 29 H -3.269377 -1.424681 -0.616833 0
M V30 30 H -2.603456 1.451225 -0.467159 0
M V30 31 H -2.416025 0.447094 -1.884468 0
M V30 32 H -4.900789 1.676227 -0.813877 0
M V30 33 H -4.908639 0.492906 -2.254428 0
M V30 34 H -5.092698 0.887534 1.386348 0
M V30 35 H -5.652836 -0.955809 1.521431 0
M V30 36 H -2.734873 0.153304 1.978598 0 VAL=-1
M V30 37 H -3.367843 -1.688382 1.889718 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 16 29
M V30 29 1 17 18
M V30 30 1 17 30
M V30 31 1 17 31
M V30 32 1 18 19
M V30 33 1 18 32
M V30 34 1 18 33
M V30 35 1 19 20
M V30 36 1 20 21
M V30 37 1 20 34
M V30 38 1 20 35
M V30 39 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -1,276.889616 | -60.871691 |
391bd8b7b49612b3269c7c6434862cdbad4813c7f230a7dddc9ce1a0c279a340 | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2([H])C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
37
H16 C16 S1 N2 O2
O -1.245 -2.043 -0.910
C -1.365 -0.939 -0.467
C -0.262 -0.005 -0.201
C 1.028 -0.566 -0.272
C 2.145 0.244 -0.053
C 2.000 1.637 0.167
C 0.700 2.157 0.225
N -0.383 1.368 0.007
S 3.515 2.445 0.389
C 4.380 1.006 0.139
C 5.788 0.861 0.118
C 6.312 -0.383 -0.093
C 5.481 -1.459 -0.362
C 4.112 -1.358 -0.353
C 3.530 -0.095 -0.107
N -2.833 -0.529 -0.129
C -3.450 0.340 -1.191
C -4.997 0.529 -0.769
O -5.290 -0.496 0.208
C -4.693 -0.382 1.499
C -3.132 -0.051 1.269
H 1.154 -1.592 -0.549
H 0.442 3.221 0.355
H -1.323 1.795 0.065
H 6.353 1.764 0.243
H 7.390 -0.525 -0.038
H 5.936 -2.411 -0.588
H 3.494 -2.233 -0.640
H -3.350 -1.414 -0.240
H -2.836 1.299 -1.222
H -3.313 -0.180 -2.166
H -5.285 1.519 -0.410
H -5.709 0.283 -1.640
H -5.220 0.464 2.099
H -4.799 -1.403 2.068
H -2.879 1.026 1.291
H -2.392 -0.551 2.026[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
-1.2453 -2.0433 -0.9102 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.3647 -0.9390 -0.4671 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2617 -0.0050 -0.2006 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0275 -0.5663 -0.2721 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1454 0.2439 -0.0531 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9997 1.6371 0.1669 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7005 2.1575 0.2249 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3834 1.3681 0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5147 2.4452 0.3887 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 1.0058 0.1387 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7881 0.8609 0.1178 C 0 0 0 0 0 3 0 0 0 0 0 0
6.3124 -0.3835 -0.0927 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4810 -1.4594 -0.3620 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1122 -1.3580 -0.3530 C 0 0 0 0 0 3 0 0 0 0 0 0
3.5300 -0.0951 -0.1071 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8325 -0.5286 -0.1290 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.4499 0.3399 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9967 0.5290 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2905 -0.4962 0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6935 -0.3822 1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1323 -0.0510 1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1541 -1.5924 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4423 3.2212 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3230 1.7954 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3530 1.7642 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3901 -0.5254 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9357 -2.4109 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4936 -2.2325 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3503 -1.4140 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8364 1.2986 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3132 -0.1798 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2849 1.5189 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7088 0.2832 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2197 0.4635 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 -1.4028 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8795 1.0257 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3920 -0.5512 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
16 29 1 0
17 18 1 0
17 30 1 0
17 31 1 0
18 19 1 0
18 32 1 0
18 33 1 0
19 20 1 0
20 21 1 0
20 34 1 0
20 35 1 0
21 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.245297 -2.043324 -0.910170 0 VAL=1
M V30 2 C -1.364711 -0.939027 -0.467061 0 VAL=3
M V30 3 C -0.261709 -0.004996 -0.200610 0 VAL=3
M V30 4 C 1.027519 -0.566283 -0.272140 0 VAL=3
M V30 5 C 2.145418 0.243936 -0.053125 0 VAL=3
M V30 6 C 1.999688 1.637135 0.166879 0 VAL=3
M V30 7 C 0.700478 2.157483 0.224942 0 VAL=3
M V30 8 N -0.383414 1.368148 0.006886 0
M V30 9 S 3.514726 2.445224 0.388665 0
M V30 10 C 4.379880 1.005775 0.138705 0 VAL=3
M V30 11 C 5.788077 0.860854 0.117766 0 VAL=3
M V30 12 C 6.312369 -0.383473 -0.092668 0 VAL=3
M V30 13 C 5.480981 -1.459432 -0.361968 0 VAL=3
M V30 14 C 4.112202 -1.357995 -0.353009 0 VAL=3
M V30 15 C 3.529996 -0.095063 -0.107110 0 VAL=3
M V30 16 N -2.832506 -0.528615 -0.129035 0 VAL=4
M V30 17 C -3.449869 0.339943 -1.191313 0
M V30 18 C -4.996741 0.528983 -0.769217 0
M V30 19 O -5.290458 -0.496154 0.208079 0
M V30 20 C -4.693469 -0.382188 1.499176 0
M V30 21 C -3.132300 -0.050989 1.269355 0
M V30 22 H 1.154087 -1.592364 -0.549262 0
M V30 23 H 0.442316 3.221176 0.354932 0
M V30 24 H -1.323007 1.795370 0.064630 0
M V30 25 H 6.352962 1.764172 0.242758 0
M V30 26 H 7.390066 -0.525351 -0.038450 0
M V30 27 H 5.935738 -2.410859 -0.587624 0
M V30 28 H 3.493645 -2.232521 -0.640277 0
M V30 29 H -3.350279 -1.414009 -0.240147 0
M V30 30 H -2.836413 1.298626 -1.222050 0
M V30 31 H -3.313154 -0.179796 -2.165940 0
M V30 32 H -5.284894 1.518876 -0.410469 0
M V30 33 H -5.708778 0.283217 -1.639847 0
M V30 34 H -5.219673 0.463524 2.099412 0
M V30 35 H -4.799492 -1.402820 2.067515 0
M V30 36 H -2.879472 1.025712 1.290927 0
M V30 37 H -2.391952 -0.551178 2.025671 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 16 29
M V30 29 1 17 18
M V30 30 1 17 30
M V30 31 1 17 31
M V30 32 1 18 19
M V30 33 1 18 32
M V30 34 1 18 33
M V30 35 1 19 20
M V30 36 1 20 21
M V30 37 1 20 34
M V30 38 1 20 35
M V30 39 1 21 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -1,276.931214 | -60.909954 |
5c617eeae13af995d5e3c94a2ad218d6cc8f97b4deede08878ed530b1c4180a9 | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
36
H15 C16 S1 N2 O2
O -2.577 -2.188 1.058
C -2.081 -1.287 0.394
C -0.588 -1.395 0.157
C 0.383 -0.426 0.018
C 1.728 -0.809 -0.058
C 2.054 -2.192 0.024
C 1.056 -3.124 0.216
N -0.205 -2.690 0.279
S 3.753 -2.494 -0.082
C 4.074 -0.785 -0.229
C 5.327 -0.202 -0.362
C 5.402 1.177 -0.462
C 4.250 1.969 -0.433
C 3.002 1.394 -0.302
C 2.901 -0.000 -0.198
N -2.795 -0.280 -0.113
C -2.395 0.723 -1.087
C -2.450 2.106 -0.408
O -3.446 2.131 0.586
C -4.576 1.330 0.321
C -4.188 -0.157 0.339
H 0.122 0.623 0.005
H 1.228 -4.188 0.330
H -0.969 -3.332 0.507
H 6.221 -0.812 -0.384
H 6.371 1.651 -0.565
H 4.341 3.045 -0.512
H 2.108 2.006 -0.278
H -3.108 0.678 -1.918
H -1.403 0.504 -1.481
H -1.499 2.324 0.092
H -2.636 2.877 -1.172
H -5.293 1.534 1.121
H -5.034 1.602 -0.643
H -4.843 -0.745 -0.312
H -4.236 -0.570 1.350[\XYZ] | [V2000]
ChemNLP 3D
36 39 0 0 0 0 0 0 0 0999 V2000
-2.5772 -2.1881 1.0575 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.0808 -1.2872 0.3942 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.5885 -1.3947 0.1569 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3834 -0.4260 0.0175 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7276 -0.8094 -0.0579 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0537 -2.1920 0.0243 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0560 -3.1242 0.2164 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2047 -2.6897 0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7527 -2.4936 -0.0821 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0742 -0.7853 -0.2293 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3272 -0.2017 -0.3617 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4023 1.1772 -0.4623 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2496 1.9687 -0.4325 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0022 1.3944 -0.3024 C 0 0 0 0 0 3 0 0 0 0 0 0
2.9010 -0.0004 -0.1982 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.7952 -0.2799 -0.1132 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3948 0.7235 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4503 2.1057 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4459 2.1308 0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5759 1.3302 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1877 -0.1575 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1216 0.6231 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2283 -4.1877 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9689 -3.3325 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2214 -0.8118 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3713 1.6513 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3409 3.0453 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1081 2.0064 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1077 0.6782 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4027 0.5043 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4988 2.3240 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6361 2.8774 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2934 1.5342 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0335 1.6020 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8430 -0.7450 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2364 -0.5698 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
17 18 1 0
17 29 1 0
17 30 1 0
18 19 1 0
18 31 1 0
18 32 1 0
19 20 1 0
20 21 1 0
20 33 1 0
20 34 1 0
21 35 1 0
21 36 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 39 0 0 0
M V30 BEGIN ATOM
M V30 1 O -2.577246 -2.188126 1.057520 0 VAL=1
M V30 2 C -2.080808 -1.287218 0.394230 0 VAL=3
M V30 3 C -0.588494 -1.394671 0.156909 0 VAL=3
M V30 4 C 0.383380 -0.426025 0.017529 0 VAL=3
M V30 5 C 1.727619 -0.809354 -0.057885 0 VAL=3
M V30 6 C 2.053735 -2.191972 0.024312 0 VAL=3
M V30 7 C 1.056020 -3.124207 0.216409 0 VAL=3
M V30 8 N -0.204715 -2.689745 0.278928 0
M V30 9 S 3.752686 -2.493647 -0.082084 0
M V30 10 C 4.074160 -0.785348 -0.229263 0 VAL=3
M V30 11 C 5.327214 -0.201739 -0.361717 0 VAL=3
M V30 12 C 5.402315 1.177211 -0.462257 0 VAL=3
M V30 13 C 4.249590 1.968683 -0.432505 0 VAL=3
M V30 14 C 3.002205 1.394385 -0.302418 0 VAL=3
M V30 15 C 2.901027 -0.000448 -0.198199 0 VAL=3
M V30 16 N -2.795160 -0.279883 -0.113185 0
M V30 17 C -2.394783 0.723452 -1.086579 0
M V30 18 C -2.450306 2.105721 -0.408107 0
M V30 19 O -3.445915 2.130767 0.585857 0
M V30 20 C -4.575926 1.330176 0.321450 0
M V30 21 C -4.187710 -0.157456 0.339011 0
M V30 22 H 0.121603 0.623142 0.005134 0
M V30 23 H 1.228290 -4.187661 0.329734 0
M V30 24 H -0.968890 -3.332460 0.507328 0
M V30 25 H 6.221420 -0.811785 -0.384319 0
M V30 26 H 6.371327 1.651292 -0.565077 0
M V30 27 H 4.340935 3.045322 -0.512170 0
M V30 28 H 2.108104 2.006420 -0.278394 0
M V30 29 H -3.107742 0.678181 -1.917696 0
M V30 30 H -1.402677 0.504278 -1.481245 0
M V30 31 H -1.498802 2.324041 0.091727 0
M V30 32 H -2.636130 2.877405 -1.172029 0
M V30 33 H -5.293368 1.534176 1.121351 0
M V30 34 H -5.033507 1.601958 -0.642548 0
M V30 35 H -4.843015 -0.745028 -0.312443 0
M V30 36 H -4.236435 -0.569834 1.350007 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 17 18
M V30 29 1 17 29
M V30 30 1 17 30
M V30 31 1 18 19
M V30 32 1 18 31
M V30 33 1 18 32
M V30 34 1 19 20
M V30 35 1 20 21
M V30 36 1 20 33
M V30 37 1 20 34
M V30 38 1 21 35
M V30 39 1 21 36
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -1,276.75895 | -60.986525 |
e6990debf1f86dd77d8b193983984155b32ccaa9616caafc0cb1fc95a356ef5e | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
36
H15 C16 S1 N2 O2
O -2.760 -2.379 0.375
C -2.102 -1.406 0.016
C -0.701 -1.407 0.138
C 0.222 -0.368 -0.086
C 1.563 -0.828 -0.013
C 1.995 -2.120 0.314
C 1.079 -3.038 0.716
N -0.257 -2.630 0.526
S 3.696 -2.409 0.254
C 3.882 -0.715 -0.235
C 5.079 -0.051 -0.421
C 5.200 1.188 -0.932
C 3.952 1.859 -0.965
C 2.803 1.367 -0.467
C 2.688 -0.039 -0.277
N -2.578 -0.194 -0.402
C -2.097 1.081 -1.019
C -2.071 2.146 0.135
O -2.921 1.618 1.110
C -4.202 1.190 0.544
C -4.009 -0.132 -0.159
H 0.092 0.693 -0.263
H 1.238 -4.061 1.116
H -0.971 -3.371 0.609
H 6.055 -0.534 -0.170
H 6.204 1.491 -1.123
H 3.771 2.883 -1.389
H 2.038 2.084 -0.271
H -2.911 1.328 -1.667
H -1.064 1.131 -1.516
H -1.102 2.259 0.581
H -2.420 3.045 -0.275
H -4.842 1.088 1.385
H -4.538 1.888 -0.182
H -4.520 -0.142 -1.118
H -4.234 -0.958 0.487[\XYZ] | [V2000]
ChemNLP 3D
36 39 0 0 0 0 0 0 0 0999 V2000
-2.7601 -2.3792 0.3750 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.1022 -1.4057 0.0161 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7008 -1.4071 0.1381 C 0 0 0 0 0 3 0 0 0 0 0 0
0.2224 -0.3678 -0.0862 C 0 0 0 0 0 3 0 0 0 0 0 0
1.5628 -0.8277 -0.0134 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9948 -2.1201 0.3135 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0789 -3.0383 0.7161 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2573 -2.6302 0.5259 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6963 -2.4085 0.2539 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8825 -0.7153 -0.2347 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0786 -0.0513 -0.4214 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2004 1.1876 -0.9317 C 0 0 0 0 0 3 0 0 0 0 0 0
3.9522 1.8586 -0.9645 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8034 1.3673 -0.4669 C 0 0 0 0 0 3 0 0 0 0 0 0
2.6879 -0.0391 -0.2767 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.5776 -0.1945 -0.4024 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0968 1.0806 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0706 2.1460 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9212 1.6182 1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2023 1.1905 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0087 -0.1324 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0924 0.6934 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 -4.0611 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9713 -3.3706 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0547 -0.5341 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2038 1.4915 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7715 2.8831 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0380 2.0844 -0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9114 1.3276 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0645 1.1312 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1019 2.2586 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4203 3.0449 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8419 1.0880 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5381 1.8877 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 -0.1422 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2337 -0.9581 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
17 18 1 0
17 29 1 0
17 30 1 0
18 19 1 0
18 31 1 0
18 32 1 0
19 20 1 0
20 21 1 0
20 33 1 0
20 34 1 0
21 35 1 0
21 36 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 39 0 0 0
M V30 BEGIN ATOM
M V30 1 O -2.760125 -2.379225 0.374963 0 VAL=1
M V30 2 C -2.102202 -1.405684 0.016076 0 VAL=3
M V30 3 C -0.700773 -1.407107 0.138055 0 VAL=3
M V30 4 C 0.222355 -0.367818 -0.086219 0 VAL=3
M V30 5 C 1.562767 -0.827650 -0.013353 0 VAL=3
M V30 6 C 1.994756 -2.120128 0.313540 0 VAL=3
M V30 7 C 1.078925 -3.038324 0.716125 0 VAL=3
M V30 8 N -0.257261 -2.630206 0.525893 0
M V30 9 S 3.696343 -2.408530 0.253944 0
M V30 10 C 3.882496 -0.715270 -0.234681 0 VAL=3
M V30 11 C 5.078578 -0.051260 -0.421384 0 VAL=3
M V30 12 C 5.200448 1.187632 -0.931659 0 VAL=3
M V30 13 C 3.952153 1.858555 -0.964544 0 VAL=3
M V30 14 C 2.803439 1.367349 -0.466881 0 VAL=3
M V30 15 C 2.687914 -0.039122 -0.276702 0 VAL=3
M V30 16 N -2.577611 -0.194472 -0.402403 0
M V30 17 C -2.096826 1.080621 -1.019484 0
M V30 18 C -2.070622 2.146008 0.135435 0
M V30 19 O -2.921193 1.618244 1.109610 0
M V30 20 C -4.202295 1.190486 0.544229 0
M V30 21 C -4.008730 -0.132435 -0.159199 0
M V30 22 H 0.092355 0.693394 -0.262631 0
M V30 23 H 1.237624 -4.061143 1.115971 0
M V30 24 H -0.971297 -3.370569 0.608884 0
M V30 25 H 6.054678 -0.534147 -0.170406 0
M V30 26 H 6.203834 1.491496 -1.123244 0
M V30 27 H 3.771467 2.883060 -1.389414 0
M V30 28 H 2.038020 2.084398 -0.271254 0
M V30 29 H -2.911435 1.327619 -1.666877 0
M V30 30 H -1.064495 1.131173 -1.516085 0
M V30 31 H -1.101919 2.258611 0.581139 0
M V30 32 H -2.420327 3.044941 -0.275042 0
M V30 33 H -4.841934 1.088030 1.384958 0
M V30 34 H -4.538078 1.887688 -0.182351 0
M V30 35 H -4.519867 -0.142186 -1.118177 0
M V30 36 H -4.233714 -0.958077 0.486913 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 17 18
M V30 29 1 17 29
M V30 30 1 17 30
M V30 31 1 18 19
M V30 32 1 18 31
M V30 33 1 18 32
M V30 34 1 19 20
M V30 35 1 20 21
M V30 36 1 20 33
M V30 37 1 20 34
M V30 38 1 21 35
M V30 39 1 21 36
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -1,276.65675 | -60.897854 |
509b8e7d18ba6a9b93f29bc68249b4ef88134c8bfec9aba5bcd250f7fa085bdc | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
36
H15 C16 S1 N2 O2
O -2.515 -2.006 1.267
C -2.021 -1.157 0.577
C -0.463 -1.157 0.321
C 0.585 -0.248 0.340
C 1.850 -0.701 -0.056
C 2.147 -2.106 -0.126
C 1.128 -2.998 -0.098
N -0.115 -2.447 -0.011
S 3.766 -2.682 -0.071
C 4.258 -0.951 -0.210
C 5.529 -0.387 -0.375
C 5.785 0.997 -0.597
C 4.645 1.791 -0.591
C 3.382 1.313 -0.313
C 3.133 -0.066 -0.196
N -2.822 -0.194 0.050
C -2.461 1.068 -0.638
C -3.071 2.233 0.057
O -4.520 2.133 0.159
C -5.041 0.843 -0.285
C -4.240 -0.255 0.492
H 0.332 0.784 0.592
H 1.111 -4.136 -0.300
H -0.859 -3.145 -0.209
H 6.272 -1.153 -0.502
H 6.781 1.386 -0.426
H 4.821 2.838 -0.786
H 2.542 2.033 -0.315
H -3.009 1.088 -1.650
H -1.352 1.318 -0.889
H -2.561 2.471 0.989
H -2.865 3.145 -0.511
H -6.049 0.886 0.053
H -4.862 0.686 -1.339
H -4.642 -1.236 0.283
H -4.343 -0.078 1.599[\XYZ] | [V2000]
ChemNLP 3D
36 39 0 0 0 0 0 0 0 0999 V2000
-2.5154 -2.0058 1.2668 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.0213 -1.1568 0.5770 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4627 -1.1567 0.3214 C 0 0 0 0 0 3 0 0 0 0 0 0
0.5845 -0.2481 0.3396 C 0 0 0 0 0 3 0 0 0 0 0 0
1.8498 -0.7006 -0.0564 C 0 0 0 0 0 3 0 0 0 0 0 0
2.1472 -2.1063 -0.1257 C 0 0 0 0 0 3 0 0 0 0 0 0
1.1280 -2.9979 -0.0978 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1148 -2.4472 -0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7655 -2.6816 -0.0710 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2580 -0.9511 -0.2102 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5290 -0.3869 -0.3746 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7849 0.9965 -0.5974 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6451 1.7913 -0.5909 C 0 0 0 0 0 3 0 0 0 0 0 0
3.3823 1.3135 -0.3131 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1327 -0.0658 -0.1959 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8219 -0.1940 0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 1.0680 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0707 2.2328 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5201 2.1335 0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0407 0.8429 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2403 -0.2548 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3315 0.7841 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1108 -4.1359 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8588 -3.1453 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2724 -1.1534 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7815 1.3862 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8206 2.8380 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5420 2.0330 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0094 1.0876 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3520 1.3176 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5612 2.4708 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8652 3.1453 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0490 0.8858 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8620 0.6861 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6417 -1.2365 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3434 -0.0783 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
17 18 1 0
17 29 1 0
17 30 1 0
18 19 1 0
18 31 1 0
18 32 1 0
19 20 1 0
20 21 1 0
20 33 1 0
20 34 1 0
21 35 1 0
21 36 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 39 0 0 0
M V30 BEGIN ATOM
M V30 1 O -2.515420 -2.005762 1.266789 0 VAL=1
M V30 2 C -2.021348 -1.156829 0.577004 0 VAL=3
M V30 3 C -0.462739 -1.156745 0.321444 0 VAL=3
M V30 4 C 0.584507 -0.248107 0.339615 0 VAL=3
M V30 5 C 1.849766 -0.700589 -0.056405 0 VAL=3
M V30 6 C 2.147169 -2.106348 -0.125710 0 VAL=3
M V30 7 C 1.127968 -2.997903 -0.097835 0 VAL=3
M V30 8 N -0.114843 -2.447199 -0.011483 0
M V30 9 S 3.765530 -2.681581 -0.071009 0
M V30 10 C 4.257964 -0.951139 -0.210168 0 VAL=3
M V30 11 C 5.529017 -0.386928 -0.374575 0 VAL=3
M V30 12 C 5.784875 0.996505 -0.597446 0 VAL=3
M V30 13 C 4.645137 1.791268 -0.590904 0 VAL=3
M V30 14 C 3.382269 1.313458 -0.313084 0 VAL=3
M V30 15 C 3.132654 -0.065753 -0.195870 0 VAL=3
M V30 16 N -2.821904 -0.194026 0.050068 0
M V30 17 C -2.461003 1.067972 -0.637807 0
M V30 18 C -3.070706 2.232751 0.056942 0
M V30 19 O -4.520109 2.133490 0.158632 0
M V30 20 C -5.040700 0.842925 -0.285151 0
M V30 21 C -4.240328 -0.254792 0.492400 0
M V30 22 H 0.331510 0.784093 0.591535 0
M V30 23 H 1.110841 -4.135893 -0.300196 0
M V30 24 H -0.858755 -3.145311 -0.209096 0
M V30 25 H 6.272371 -1.153361 -0.502038 0
M V30 26 H 6.781453 1.386241 -0.426363 0
M V30 27 H 4.820639 2.837981 -0.786272 0
M V30 28 H 2.542024 2.032965 -0.314846 0
M V30 29 H -3.009401 1.087642 -1.649763 0
M V30 30 H -1.351966 1.317615 -0.889441 0
M V30 31 H -2.561155 2.470800 0.989007 0
M V30 32 H -2.865173 3.145296 -0.511433 0
M V30 33 H -6.048957 0.885806 0.053064 0
M V30 34 H -4.862020 0.686131 -1.339250 0
M V30 35 H -4.641724 -1.236455 0.282565 0
M V30 36 H -4.343439 -0.078260 1.599146 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 17 18
M V30 29 1 17 29
M V30 30 1 17 30
M V30 31 1 18 19
M V30 32 1 18 31
M V30 33 1 18 32
M V30 34 1 19 20
M V30 35 1 20 21
M V30 36 1 20 33
M V30 37 1 20 34
M V30 38 1 21 35
M V30 39 1 21 36
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -1,276.671587 | -60.912294 |
e154cac679f915df979d20f216503768cfecd109f0b83e9bb9468e0975dbc036 | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
36
H15 C16 S1 N2 O2
O -2.704 -2.528 0.209
C -2.053 -1.508 0.093
C -0.587 -1.584 0.083
C 0.324 -0.568 0.245
C 1.632 -0.869 -0.039
C 2.015 -2.226 0.106
C 1.016 -3.161 0.377
N -0.255 -2.873 0.199
S 3.738 -2.428 0.202
C 3.978 -0.783 -0.167
C 5.124 -0.041 -0.490
C 5.020 1.345 -0.578
C 3.858 2.081 -0.479
C 2.682 1.346 -0.352
C 2.784 -0.047 -0.224
N -2.681 -0.289 -0.105
C -2.417 0.645 -1.220
C -2.224 2.093 -0.664
O -3.132 2.453 0.467
C -4.166 1.511 0.660
C -3.496 0.095 1.042
H 0.077 0.491 0.383
H 1.309 -4.182 0.590
H -1.002 -3.545 0.347
H 6.163 -0.590 -0.527
H 5.938 1.873 -0.778
H 3.833 3.179 -0.337
H 1.790 1.874 -0.577
H -3.322 0.787 -1.911
H -1.615 0.303 -1.896
H -1.212 2.291 -0.288
H -2.431 2.783 -1.460
H -4.751 1.788 1.575
H -4.752 1.415 -0.259
H -4.220 -0.651 1.124
H -2.937 0.140 1.971[\XYZ] | [V2000]
ChemNLP 3D
36 39 0 0 0 0 0 0 0 0999 V2000
-2.7042 -2.5284 0.2092 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.0529 -1.5076 0.0932 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.5867 -1.5837 0.0829 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3236 -0.5683 0.2446 C 0 0 0 0 0 3 0 0 0 0 0 0
1.6319 -0.8687 -0.0390 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0154 -2.2259 0.1060 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0160 -3.1609 0.3773 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2545 -2.8730 0.1994 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7384 -2.4279 0.2015 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9783 -0.7830 -0.1672 C 0 0 0 0 0 3 0 0 0 0 0 0
5.1239 -0.0408 -0.4900 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0197 1.3451 -0.5782 C 0 0 0 0 0 3 0 0 0 0 0 0
3.8579 2.0809 -0.4790 C 0 0 0 0 0 3 0 0 0 0 0 0
2.6816 1.3458 -0.3517 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7841 -0.0472 -0.2241 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6813 -0.2889 -0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4172 0.6452 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2245 2.0928 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1325 2.4534 0.4667 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 1.5107 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4961 0.0955 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 0.4906 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3094 -4.1825 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0021 -3.5448 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1626 -0.5898 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9385 1.8731 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8332 3.1790 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7895 1.8738 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3216 0.7874 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6152 0.3033 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2120 2.2905 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4308 2.7828 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7506 1.7882 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7522 1.4150 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2201 -0.6514 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9366 0.1401 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
17 18 1 0
17 29 1 0
17 30 1 0
18 19 1 0
18 31 1 0
18 32 1 0
19 20 1 0
20 21 1 0
20 33 1 0
20 34 1 0
21 35 1 0
21 36 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 39 0 0 0
M V30 BEGIN ATOM
M V30 1 O -2.704215 -2.528422 0.209249 0 VAL=1
M V30 2 C -2.052858 -1.507563 0.093242 0 VAL=3
M V30 3 C -0.586680 -1.583699 0.082858 0 VAL=3
M V30 4 C 0.323559 -0.568329 0.244618 0 VAL=3
M V30 5 C 1.631936 -0.868664 -0.038985 0 VAL=3
M V30 6 C 2.015361 -2.225950 0.105977 0 VAL=3
M V30 7 C 1.015967 -3.160896 0.377304 0 VAL=3
M V30 8 N -0.254526 -2.873018 0.199419 0
M V30 9 S 3.738399 -2.427916 0.201527 0
M V30 10 C 3.978278 -0.782954 -0.167247 0 VAL=3
M V30 11 C 5.123908 -0.040844 -0.490038 0 VAL=3
M V30 12 C 5.019657 1.345144 -0.578195 0 VAL=3
M V30 13 C 3.857856 2.080913 -0.479039 0 VAL=3
M V30 14 C 2.681585 1.345843 -0.351666 0 VAL=3
M V30 15 C 2.784120 -0.047242 -0.224059 0 VAL=3
M V30 16 N -2.681342 -0.288874 -0.104979 0
M V30 17 C -2.417178 0.645239 -1.219502 0
M V30 18 C -2.224498 2.092814 -0.663668 0
M V30 19 O -3.132497 2.453424 0.466740 0
M V30 20 C -4.166260 1.510675 0.659688 0
M V30 21 C -3.496080 0.095490 1.041572 0
M V30 22 H 0.076780 0.490623 0.382995 0
M V30 23 H 1.309434 -4.182453 0.590073 0
M V30 24 H -1.002099 -3.544800 0.347368 0
M V30 25 H 6.162582 -0.589832 -0.526894 0
M V30 26 H 5.938455 1.873055 -0.777573 0
M V30 27 H 3.833209 3.179008 -0.337134 0
M V30 28 H 1.789507 1.873815 -0.576583 0
M V30 29 H -3.321578 0.787394 -1.911142 0
M V30 30 H -1.615236 0.303336 -1.895891 0
M V30 31 H -1.211967 2.290528 -0.287794 0
M V30 32 H -2.430773 2.782795 -1.459564 0
M V30 33 H -4.750575 1.788169 1.574974 0
M V30 34 H -4.752174 1.415032 -0.258624 0
M V30 35 H -4.220059 -0.651371 1.124292 0
M V30 36 H -2.936568 0.140120 1.970634 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 17 18
M V30 29 1 17 29
M V30 30 1 17 30
M V30 31 1 18 19
M V30 32 1 18 31
M V30 33 1 18 32
M V30 34 1 19 20
M V30 35 1 20 21
M V30 36 1 20 33
M V30 37 1 20 34
M V30 38 1 21 35
M V30 39 1 21 36
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -1,276.665716 | -60.905039 |
7aab5f64caf4b85451cc9081e6d9d76f8c66a77586446fb7f9819bd0955f14ab | [H].[H].[H].[H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2CC([H])([H])OC([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
36
H15 C16 S1 N2 O2
O -2.535 -2.197 1.315
C -2.027 -1.329 0.639
C -0.524 -1.466 0.467
C 0.376 -0.459 0.402
C 1.754 -0.804 0.074
C 2.054 -2.191 -0.024
C 1.108 -3.148 0.198
N -0.166 -2.770 0.338
S 3.703 -2.559 -0.581
C 4.024 -0.803 -0.469
C 5.267 -0.182 -0.588
C 5.313 1.253 -0.284
C 4.178 2.026 0.046
C 2.958 1.471 0.151
C 2.865 0.057 -0.146
N -2.696 -0.298 0.139
C -2.361 0.476 -1.017
C -2.220 1.937 -0.607
O -3.671 2.528 -0.023
C -4.591 1.395 -0.203
C -4.110 -0.059 0.627
H 0.070 0.548 0.499
H 1.284 -4.207 0.153
H -0.980 -3.400 0.573
H 6.148 -0.709 -0.940
H 6.272 1.783 -0.246
H 4.312 3.110 0.176
H 2.001 2.000 0.373
H -3.204 0.330 -1.760
H -1.370 0.149 -1.438
H -1.405 1.949 0.201
H -1.796 2.681 -1.498
H -5.490 1.756 0.393
H -4.965 1.249 -1.295
H -4.747 -1.080 0.351
H -4.158 0.074 1.810[\XYZ] | [V2000]
ChemNLP 3D
36 36 0 0 0 0 0 0 0 0999 V2000
-2.5351 -2.1968 1.3154 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.0266 -1.3286 0.6394 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.5242 -1.4659 0.4671 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3760 -0.4593 0.4024 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7544 -0.8038 0.0740 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0539 -2.1911 -0.0236 C 0 0 0 0 0 3 0 0 0 0 0 0
1.1077 -3.1476 0.1975 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.1664 -2.7704 0.3385 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7026 -2.5593 -0.5813 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0243 -0.8027 -0.4694 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2665 -0.1819 -0.5884 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3131 1.2531 -0.2840 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1779 2.0261 0.0459 C 0 0 0 0 0 3 0 0 0 0 0 0
2.9584 1.4706 0.1506 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8647 0.0570 -0.1460 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6958 -0.2977 0.1394 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3606 0.4759 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 1.9375 -0.6071 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.6710 2.5279 -0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5905 1.3949 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1096 -0.0589 0.6272 C 0 0 0 0 0 2 0 0 0 0 0 0
0.0705 0.5479 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2837 -4.2068 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 -3.4000 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1481 -0.7089 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2723 1.7829 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3123 3.1097 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0005 1.9996 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2037 0.3303 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3697 0.1489 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4051 1.9489 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7960 2.6810 -1.4978 H 0 0 0 0 0 15 0 0 0 0 0 0
-5.4902 1.7562 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9650 1.2488 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7474 -1.0804 0.3505 H 0 0 0 0 0 15 0 0 0 0 0 0
-4.1579 0.0739 1.8101 H 0 0 0 0 0 15 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
17 18 1 0
17 29 1 0
17 30 1 0
18 19 1 0
18 31 1 0
19 20 1 0
20 21 1 0
20 33 1 0
20 34 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 36 0 0 0
M V30 BEGIN ATOM
M V30 1 O -2.535072 -2.196847 1.315360 0 VAL=1
M V30 2 C -2.026563 -1.328605 0.639386 0 VAL=3
M V30 3 C -0.524191 -1.465941 0.467058 0 VAL=3
M V30 4 C 0.376031 -0.459345 0.402380 0 VAL=3
M V30 5 C 1.754357 -0.803846 0.073992 0 VAL=3
M V30 6 C 2.053926 -2.191115 -0.023568 0 VAL=3
M V30 7 C 1.107698 -3.147615 0.197528 0 VAL=3
M V30 8 N -0.166443 -2.770444 0.338482 0
M V30 9 S 3.702606 -2.559261 -0.581263 0
M V30 10 C 4.024316 -0.802685 -0.469396 0 VAL=3
M V30 11 C 5.266516 -0.181894 -0.588372 0 VAL=3
M V30 12 C 5.313103 1.253064 -0.283973 0 VAL=3
M V30 13 C 4.177876 2.026066 0.045863 0 VAL=3
M V30 14 C 2.958409 1.470621 0.150622 0 VAL=3
M V30 15 C 2.864695 0.056967 -0.146036 0 VAL=3
M V30 16 N -2.695757 -0.297679 0.139361 0
M V30 17 C -2.360592 0.475931 -1.017335 0
M V30 18 C -2.219968 1.937467 -0.607106 0 VAL=3
M V30 19 O -3.670970 2.527888 -0.022753 0
M V30 20 C -4.590501 1.394867 -0.203013 0
M V30 21 C -4.109582 -0.058906 0.627163 0 VAL=2
M V30 22 H 0.070481 0.547859 0.499180 0
M V30 23 H 1.283738 -4.206848 0.152732 0
M V30 24 H -0.979981 -3.399977 0.572622 0
M V30 25 H 6.148056 -0.708895 -0.940099 0
M V30 26 H 6.272293 1.782851 -0.245595 0
M V30 27 H 4.312291 3.109651 0.175980 0
M V30 28 H 2.000539 1.999607 0.372563 0
M V30 29 H -3.203655 0.330303 -1.759995 0
M V30 30 H -1.369685 0.148930 -1.438101 0
M V30 31 H -1.405149 1.948893 0.200519 0
M V30 32 H -1.795972 2.680964 -1.497774 0 VAL=-1
M V30 33 H -5.490168 1.756187 0.393345 0
M V30 34 H -4.965007 1.248828 -1.294918 0
M V30 35 H -4.747419 -1.080401 0.350501 0 VAL=-1
M V30 36 H -4.157879 0.073888 1.810067 0 VAL=-1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 17 18
M V30 29 1 17 29
M V30 30 1 17 30
M V30 31 1 18 19
M V30 32 1 18 31
M V30 33 1 19 20
M V30 34 1 20 21
M V30 35 1 20 33
M V30 36 1 20 34
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -1,276.627981 | -60.857139 |
547d3453172eddf079e9c9f05070eef136e373afc54c2aa7f54c6f1d4bb5cb92 | [H].[H].[H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2CC([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
36
H15 C16 S1 N2 O2
O -2.643 -2.094 1.188
C -2.122 -1.268 0.421
C -0.652 -1.407 0.211
C 0.310 -0.441 -0.010
C 1.686 -0.817 -0.082
C 2.006 -2.174 0.049
C 1.019 -3.110 0.304
N -0.243 -2.693 0.326
S 3.737 -2.446 -0.086
C 4.008 -0.756 -0.276
C 5.248 -0.153 -0.350
C 5.286 1.223 -0.428
C 4.157 2.024 -0.326
C 2.905 1.428 -0.296
C 2.824 0.037 -0.278
N -2.813 -0.365 -0.314
C -2.357 0.632 -1.319
C -2.334 1.983 -0.591
O -2.916 1.868 0.809
C -4.348 1.430 0.613
C -4.234 -0.139 0.068
H 0.027 0.591 -0.074
H 1.252 -4.174 0.366
H -0.973 -3.344 0.569
H 6.126 -0.766 -0.311
H 6.282 1.689 -0.492
H 4.184 3.117 -0.383
H 1.965 2.001 -0.221
H -3.111 0.604 -2.109
H -1.401 0.329 -1.739
H -1.228 2.317 -0.497
H -2.892 2.777 -1.220
H -4.785 1.651 1.623
H -4.868 2.107 -0.191
H -4.957 -0.369 -0.869
H -4.428 -0.962 0.920[\XYZ] | [V2000]
ChemNLP 3D
36 37 0 0 0 0 0 0 0 0999 V2000
-2.6430 -2.0942 1.1879 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.1216 -1.2683 0.4211 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.6517 -1.4066 0.2115 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3098 -0.4407 -0.0103 C 0 0 0 0 0 3 0 0 0 0 0 0
1.6864 -0.8168 -0.0817 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0061 -2.1738 0.0489 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0194 -3.1103 0.3043 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2434 -2.6932 0.3265 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7371 -2.4458 -0.0855 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0078 -0.7557 -0.2762 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2478 -0.1533 -0.3504 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2861 1.2228 -0.4277 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1571 2.0244 -0.3261 C 0 0 0 0 0 3 0 0 0 0 0 0
2.9049 1.4279 -0.2960 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8240 0.0371 -0.2782 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8129 -0.3654 -0.3139 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3571 0.6318 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3342 1.9827 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 1.8675 0.8093 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3480 1.4296 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2340 -0.1385 0.0684 C 0 0 0 0 0 2 0 0 0 0 0 0
0.0268 0.5905 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2520 -4.1738 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9728 -3.3444 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1261 -0.7659 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2818 1.6889 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1840 3.1169 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9655 2.0014 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1115 0.6042 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4011 0.3286 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2280 2.3174 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8924 2.7767 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7850 1.6508 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8678 2.1067 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9565 -0.3689 -0.8686 H 0 0 0 0 0 15 0 0 0 0 0 0
-4.4277 -0.9620 0.9197 H 0 0 0 0 0 15 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
17 18 1 0
17 29 1 0
17 30 1 0
18 19 1 0
18 31 1 0
18 32 1 0
19 20 1 0
20 21 1 0
20 33 1 0
20 34 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 37 0 0 0
M V30 BEGIN ATOM
M V30 1 O -2.642989 -2.094246 1.187933 0 VAL=1
M V30 2 C -2.121637 -1.268304 0.421082 0 VAL=3
M V30 3 C -0.651652 -1.406615 0.211458 0 VAL=3
M V30 4 C 0.309832 -0.440734 -0.010337 0 VAL=3
M V30 5 C 1.686383 -0.816817 -0.081688 0 VAL=3
M V30 6 C 2.006078 -2.173788 0.048912 0 VAL=3
M V30 7 C 1.019361 -3.110324 0.304326 0 VAL=3
M V30 8 N -0.243412 -2.693210 0.326497 0
M V30 9 S 3.737129 -2.445842 -0.085515 0
M V30 10 C 4.007848 -0.755695 -0.276206 0 VAL=3
M V30 11 C 5.247836 -0.153310 -0.350374 0 VAL=3
M V30 12 C 5.286078 1.222797 -0.427664 0 VAL=3
M V30 13 C 4.157147 2.024359 -0.326147 0 VAL=3
M V30 14 C 2.904892 1.427855 -0.295951 0 VAL=3
M V30 15 C 2.823962 0.037145 -0.278160 0 VAL=3
M V30 16 N -2.812872 -0.365417 -0.313854 0
M V30 17 C -2.357104 0.631847 -1.318667 0
M V30 18 C -2.334241 1.982671 -0.590832 0
M V30 19 O -2.915713 1.867528 0.809342 0
M V30 20 C -4.347970 1.429559 0.613341 0
M V30 21 C -4.234032 -0.138540 0.068396 0 VAL=2
M V30 22 H 0.026761 0.590501 -0.073717 0
M V30 23 H 1.251982 -4.173836 0.365996 0
M V30 24 H -0.972767 -3.344414 0.568951 0
M V30 25 H 6.126076 -0.765851 -0.311090 0
M V30 26 H 6.281756 1.688894 -0.491616 0
M V30 27 H 4.184024 3.116947 -0.383213 0
M V30 28 H 1.965495 2.001396 -0.220714 0
M V30 29 H -3.111463 0.604192 -2.109161 0
M V30 30 H -1.401145 0.328627 -1.739050 0
M V30 31 H -1.228037 2.317359 -0.497028 0
M V30 32 H -2.892396 2.776681 -1.219874 0
M V30 33 H -4.785027 1.650757 1.623215 0
M V30 34 H -4.867848 2.106675 -0.190641 0
M V30 35 H -4.956515 -0.368892 -0.868568 0 VAL=-1
M V30 36 H -4.427723 -0.962002 0.919730 0 VAL=-1
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 17 18
M V30 29 1 17 29
M V30 30 1 17 30
M V30 31 1 18 19
M V30 32 1 18 31
M V30 33 1 18 32
M V30 34 1 19 20
M V30 35 1 20 21
M V30 36 1 20 33
M V30 37 1 20 34
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -1,276.698608 | -60.929699 |
d6252b69a48cfa4fbbe43fce12244ceb0d09c30064c71c465d70726b32edc4c4 | [H].[H].[H].[H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2C([H])([H])COC([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
36
H15 C16 S1 N2 O2
O -2.495 -2.203 0.985
C -2.101 -1.239 0.302
C -0.604 -1.375 -0.005
C 0.364 -0.406 -0.203
C 1.687 -0.857 -0.225
C 2.043 -2.215 0.076
C 1.066 -3.117 0.322
N -0.218 -2.656 0.249
S 3.765 -2.474 0.052
C 4.035 -0.771 -0.217
C 5.278 -0.162 -0.262
C 5.369 1.196 -0.302
C 4.236 1.987 -0.378
C 2.983 1.390 -0.388
C 2.848 0.010 -0.329
N -2.914 -0.283 -0.191
C -2.626 0.641 -1.323
C -2.485 2.028 -0.658
O -3.064 2.038 0.759
C -4.375 1.428 0.798
C -4.225 -0.152 0.341
H 0.097 0.635 -0.330
H 1.276 -4.170 0.669
H -0.941 -3.349 0.572
H 6.178 -0.759 -0.340
H 6.352 1.670 -0.372
H 4.289 3.048 -0.371
H 2.081 2.004 -0.522
H -3.477 0.543 -2.040
H -1.747 0.260 -1.862
H -1.343 2.290 -0.490
H -3.017 2.767 -1.385
H -4.781 1.477 1.960
H -5.284 1.974 0.159
H -4.946 -0.436 -0.501
H -4.435 -0.858 1.210[\XYZ] | [V2000]
ChemNLP 3D
36 36 0 0 0 0 0 0 0 0999 V2000
-2.4949 -2.2032 0.9853 O 0 0 0 0 0 1 0 0 0 0 0 0
-2.1008 -1.2393 0.3019 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.6039 -1.3748 -0.0053 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3640 -0.4057 -0.2035 C 0 0 0 0 0 3 0 0 0 0 0 0
1.6866 -0.8571 -0.2254 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0430 -2.2152 0.0765 C 0 0 0 0 0 3 0 0 0 0 0 0
1.0658 -3.1168 0.3218 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.2183 -2.6559 0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7653 -2.4743 0.0518 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0353 -0.7706 -0.2173 C 0 0 0 0 0 3 0 0 0 0 0 0
5.2777 -0.1621 -0.2625 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3688 1.1956 -0.3019 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2360 1.9874 -0.3784 C 0 0 0 0 0 3 0 0 0 0 0 0
2.9832 1.3899 -0.3883 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8480 0.0099 -0.3286 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9144 -0.2832 -0.1907 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6262 0.6410 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4851 2.0277 -0.6577 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.0640 2.0383 0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3752 1.4280 0.7975 C 0 0 0 0 0 2 0 0 0 0 0 0
-4.2254 -0.1519 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 0.6354 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2756 -4.1705 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9409 -3.3492 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1782 -0.7593 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3517 1.6703 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2887 3.0476 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0805 2.0036 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4774 0.5434 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7475 0.2595 -1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3429 2.2896 -0.4900 H 0 0 0 0 0 15 0 0 0 0 0 0
-3.0169 2.7669 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7808 1.4767 1.9601 H 0 0 0 0 0 15 0 0 0 0 0 0
-5.2836 1.9736 0.1588 H 0 0 0 0 0 15 0 0 0 0 0 0
-4.9455 -0.4364 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4354 -0.8576 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
17 18 1 0
17 29 1 0
17 30 1 0
18 19 1 0
18 32 1 0
19 20 1 0
20 21 1 0
21 35 1 0
21 36 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 36 0 0 0
M V30 BEGIN ATOM
M V30 1 O -2.494868 -2.203180 0.985331 0 VAL=1
M V30 2 C -2.100816 -1.239331 0.301941 0 VAL=3
M V30 3 C -0.603853 -1.374829 -0.005293 0 VAL=3
M V30 4 C 0.364013 -0.405702 -0.203494 0 VAL=3
M V30 5 C 1.686609 -0.857139 -0.225421 0 VAL=3
M V30 6 C 2.043043 -2.215164 0.076462 0 VAL=3
M V30 7 C 1.065800 -3.116756 0.321826 0 VAL=3
M V30 8 N -0.218338 -2.655873 0.248640 0
M V30 9 S 3.765269 -2.474262 0.051802 0
M V30 10 C 4.035266 -0.770572 -0.217261 0 VAL=3
M V30 11 C 5.277702 -0.162112 -0.262452 0 VAL=3
M V30 12 C 5.368820 1.195580 -0.301936 0 VAL=3
M V30 13 C 4.236027 1.987373 -0.378450 0 VAL=3
M V30 14 C 2.983180 1.389919 -0.388318 0 VAL=3
M V30 15 C 2.848048 0.009894 -0.328636 0 VAL=3
M V30 16 N -2.914405 -0.283170 -0.190731 0
M V30 17 C -2.626219 0.640959 -1.322883 0
M V30 18 C -2.485115 2.027661 -0.657696 0 VAL=3
M V30 19 O -3.064006 2.038281 0.758635 0
M V30 20 C -4.375219 1.427987 0.797525 0 VAL=2
M V30 21 C -4.225353 -0.151877 0.341160 0
M V30 22 H 0.096956 0.635434 -0.329889 0
M V30 23 H 1.275643 -4.170492 0.668582 0
M V30 24 H -0.940893 -3.349152 0.572131 0
M V30 25 H 6.178161 -0.759308 -0.340068 0
M V30 26 H 6.351672 1.670275 -0.371651 0
M V30 27 H 4.288673 3.047600 -0.370860 0
M V30 28 H 2.080543 2.003625 -0.522173 0
M V30 29 H -3.477411 0.543407 -2.040379 0
M V30 30 H -1.747473 0.259546 -1.862484 0
M V30 31 H -1.342868 2.289608 -0.490024 0 VAL=-1
M V30 32 H -3.016903 2.766923 -1.385470 0
M V30 33 H -4.780752 1.476716 1.960055 0 VAL=-1
M V30 34 H -5.283610 1.973555 0.158803 0 VAL=-1
M V30 35 H -4.945537 -0.436351 -0.501222 0
M V30 36 H -4.435395 -0.857627 1.210488 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 17 18
M V30 29 1 17 29
M V30 30 1 17 30
M V30 31 1 18 19
M V30 32 1 18 32
M V30 33 1 19 20
M V30 34 1 20 21
M V30 35 1 21 35
M V30 36 1 21 36
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -1,276.683073 | -60.919346 |
41fab597bc4e35c65c711d5a830d84eeceb2ac3361643a3cc5970cb53b029cde | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
36
H15 C16 S1 N2 O2
O -1.826 -0.085 2.093
C -1.847 -0.519 0.962
C -0.536 -0.924 0.326
C 0.602 -0.174 0.536
C 1.825 -0.618 0.030
C 1.854 -1.861 -0.670
C 0.702 -2.596 -0.828
N -0.449 -2.104 -0.334
S 3.439 -2.286 -1.219
C 4.100 -0.825 -0.530
C 5.432 -0.437 -0.570
C 5.786 0.758 0.034
C 4.832 1.559 0.670
C 3.507 1.179 0.713
C 3.125 -0.028 0.108
N -2.981 -0.757 0.256
C -4.201 -0.238 0.888
C -4.247 1.275 0.626
O -3.644 1.577 -0.622
C -3.811 0.592 -1.604
C -3.032 -0.687 -1.207
H 0.519 0.748 1.100
H 0.658 -3.557 -1.325
H -1.291 -2.663 -0.421
H 6.174 -1.054 -1.061
H 6.821 1.078 0.013
H 5.141 2.488 1.134
H 2.766 1.797 1.206
H -4.157 -0.451 1.957
H -5.057 -0.755 0.449
H -5.290 1.626 0.646
H -3.670 1.811 1.386
H -3.400 0.996 -2.534
H -4.875 0.356 -1.760
H -3.530 -1.581 -1.597
H -2.014 -0.646 -1.599[\XYZ] | [V2000]
ChemNLP 3D
36 39 0 0 0 0 0 0 0 0999 V2000
-1.8263 -0.0849 2.0927 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.8467 -0.5190 0.9615 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.5362 -0.9240 0.3263 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6019 -0.1736 0.5364 C 0 0 0 0 0 3 0 0 0 0 0 0
1.8247 -0.6183 0.0298 C 0 0 0 0 0 3 0 0 0 0 0 0
1.8540 -1.8610 -0.6700 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7024 -2.5961 -0.8283 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4488 -2.1043 -0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4386 -2.2862 -1.2194 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0999 -0.8254 -0.5299 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4318 -0.4371 -0.5704 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7859 0.7581 0.0339 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8321 1.5589 0.6703 C 0 0 0 0 0 3 0 0 0 0 0 0
3.5070 1.1788 0.7135 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1246 -0.0276 0.1083 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9808 -0.7568 0.2563 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2006 -0.2381 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2470 1.2752 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6442 1.5766 -0.6216 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8110 0.5923 -1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0323 -0.6872 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5188 0.7479 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6575 -3.5574 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2909 -2.6632 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1735 -1.0545 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8213 1.0775 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1413 2.4878 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7658 1.7968 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1573 -0.4510 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0566 -0.7555 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2897 1.6256 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6696 1.8110 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3996 0.9959 -2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8749 0.3555 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5296 -1.5808 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0136 -0.6462 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
17 18 1 0
17 29 1 0
17 30 1 0
18 19 1 0
18 31 1 0
18 32 1 0
19 20 1 0
20 21 1 0
20 33 1 0
20 34 1 0
21 35 1 0
21 36 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 39 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.826314 -0.084856 2.092683 0 VAL=1
M V30 2 C -1.846674 -0.519000 0.961528 0 VAL=3
M V30 3 C -0.536225 -0.924009 0.326296 0 VAL=3
M V30 4 C 0.601900 -0.173623 0.536372 0 VAL=3
M V30 5 C 1.824746 -0.618277 0.029773 0 VAL=3
M V30 6 C 1.853973 -1.860954 -0.669974 0 VAL=3
M V30 7 C 0.702415 -2.596083 -0.828300 0 VAL=3
M V30 8 N -0.448805 -2.104335 -0.334080 0
M V30 9 S 3.438551 -2.286219 -1.219449 0
M V30 10 C 4.099856 -0.825382 -0.529905 0 VAL=3
M V30 11 C 5.431786 -0.437074 -0.570425 0 VAL=3
M V30 12 C 5.785933 0.758107 0.033851 0 VAL=3
M V30 13 C 4.832095 1.558887 0.670287 0 VAL=3
M V30 14 C 3.506989 1.178840 0.713466 0 VAL=3
M V30 15 C 3.124567 -0.027587 0.108287 0 VAL=3
M V30 16 N -2.980776 -0.756760 0.256251 0
M V30 17 C -4.200620 -0.238058 0.888214 0
M V30 18 C -4.246963 1.275186 0.626016 0
M V30 19 O -3.644210 1.576574 -0.621571 0
M V30 20 C -3.810990 0.592347 -1.604286 0
M V30 21 C -3.032346 -0.687172 -1.207078 0
M V30 22 H 0.518775 0.747913 1.100183 0
M V30 23 H 0.657537 -3.557427 -1.325272 0
M V30 24 H -1.290859 -2.663224 -0.421275 0
M V30 25 H 6.173510 -1.054473 -1.061278 0
M V30 26 H 6.821298 1.077509 0.013222 0
M V30 27 H 5.141261 2.487832 1.134255 0
M V30 28 H 2.765846 1.796785 1.206196 0
M V30 29 H -4.157305 -0.450991 1.957460 0
M V30 30 H -5.056640 -0.755451 0.449424 0
M V30 31 H -5.289661 1.625578 0.645989 0
M V30 32 H -3.669566 1.810983 1.386212 0
M V30 33 H -3.399607 0.995886 -2.534474 0
M V30 34 H -4.874934 0.355507 -1.759872 0
M V30 35 H -3.529566 -1.580825 -1.597441 0
M V30 36 H -2.013605 -0.646174 -1.599192 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 17 18
M V30 29 1 17 29
M V30 30 1 17 30
M V30 31 1 18 19
M V30 32 1 18 31
M V30 33 1 18 32
M V30 34 1 19 20
M V30 35 1 20 21
M V30 36 1 20 33
M V30 37 1 20 34
M V30 38 1 21 35
M V30 39 1 21 36
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -1,276.752629 | -60.983198 |
9bd33f43a45d2696799827bf824189e3c0c2fd6360dc25457cc0b5978f4c12bd | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
36
H15 C16 S1 N2 O2
O -1.693 0.365 1.895
C -1.739 -0.386 0.971
C -0.474 -1.034 0.494
C 0.675 -0.357 0.917
C 1.857 -0.674 0.253
C 1.781 -1.821 -0.634
C 0.566 -2.519 -0.884
N -0.546 -2.104 -0.278
S 3.285 -2.271 -1.275
C 4.084 -0.793 -0.650
C 5.331 -0.224 -0.942
C 5.677 0.923 -0.185
C 4.928 1.464 0.952
C 3.622 1.007 0.995
C 3.233 -0.100 0.223
N -2.943 -0.764 0.251
C -4.226 -0.345 0.828
C -4.455 1.135 0.405
O -3.420 1.438 -0.563
C -3.593 0.624 -1.725
C -3.092 -0.849 -1.176
H 0.470 0.459 1.608
H 0.375 -3.312 -1.609
H -1.462 -2.533 -0.432
H 5.986 -0.568 -1.747
H 6.586 1.457 -0.466
H 5.554 2.068 1.603
H 2.879 1.528 1.584
H -4.204 -0.304 1.891
H -5.103 -1.015 0.593
H -5.374 1.236 -0.007
H -4.333 1.849 1.262
H -2.854 0.915 -2.511
H -4.644 0.671 -2.149
H -3.854 -1.649 -1.392
H -2.194 -1.121 -1.613[\XYZ] | [V2000]
ChemNLP 3D
36 39 0 0 0 0 0 0 0 0999 V2000
-1.6931 0.3649 1.8948 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.7389 -0.3856 0.9708 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4743 -1.0343 0.4942 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6751 -0.3570 0.9165 C 0 0 0 0 0 3 0 0 0 0 0 0
1.8572 -0.6745 0.2525 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7809 -1.8206 -0.6335 C 0 0 0 0 0 3 0 0 0 0 0 0
0.5662 -2.5188 -0.8842 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.5464 -2.1038 -0.2781 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2852 -2.2707 -1.2746 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0838 -0.7932 -0.6498 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3310 -0.2244 -0.9424 C 0 0 0 0 0 3 0 0 0 0 0 0
5.6767 0.9227 -0.1850 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9280 1.4643 0.9515 C 0 0 0 0 0 3 0 0 0 0 0 0
3.6220 1.0070 0.9947 C 0 0 0 0 0 3 0 0 0 0 0 0
3.2328 -0.0998 0.2229 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9427 -0.7640 0.2510 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2262 -0.3447 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4552 1.1349 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4196 1.4377 -0.5633 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5927 0.6240 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0923 -0.8489 -1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4700 0.4589 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3746 -3.3117 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4618 -2.5330 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9863 -0.5681 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5858 1.4568 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5539 2.0676 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8787 1.5276 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2037 -0.3036 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1030 -1.0146 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3738 1.2364 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3334 1.8490 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8540 0.9148 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6444 0.6708 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8542 -1.6487 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1941 -1.1215 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
17 18 1 0
17 29 1 0
17 30 1 0
18 19 1 0
18 31 1 0
18 32 1 0
19 20 1 0
20 21 1 0
20 33 1 0
20 34 1 0
21 35 1 0
21 36 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 39 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.693111 0.364931 1.894763 0 VAL=1
M V30 2 C -1.738857 -0.385615 0.970810 0 VAL=3
M V30 3 C -0.474291 -1.034293 0.494184 0 VAL=3
M V30 4 C 0.675089 -0.357019 0.916542 0 VAL=3
M V30 5 C 1.857196 -0.674451 0.252544 0 VAL=3
M V30 6 C 1.780912 -1.820562 -0.633505 0 VAL=3
M V30 7 C 0.566182 -2.518824 -0.884158 0 VAL=3
M V30 8 N -0.546421 -2.103827 -0.278056 0
M V30 9 S 3.285211 -2.270691 -1.274638 0
M V30 10 C 4.083760 -0.793210 -0.649759 0 VAL=3
M V30 11 C 5.330962 -0.224439 -0.942444 0 VAL=3
M V30 12 C 5.676734 0.922701 -0.185030 0 VAL=3
M V30 13 C 4.927993 1.464339 0.951522 0 VAL=3
M V30 14 C 3.622006 1.006984 0.994747 0 VAL=3
M V30 15 C 3.232793 -0.099845 0.222915 0 VAL=3
M V30 16 N -2.942680 -0.763994 0.250973 0
M V30 17 C -4.226210 -0.344719 0.828080 0
M V30 18 C -4.455200 1.134855 0.405178 0
M V30 19 O -3.419638 1.437739 -0.563325 0
M V30 20 C -3.592725 0.624046 -1.725140 0
M V30 21 C -3.092338 -0.848934 -1.175898 0
M V30 22 H 0.469972 0.458870 1.608088 0
M V30 23 H 0.374590 -3.311693 -1.609173 0
M V30 24 H -1.461783 -2.533034 -0.431993 0
M V30 25 H 5.986250 -0.568130 -1.747193 0
M V30 26 H 6.585790 1.456787 -0.465516 0
M V30 27 H 5.553934 2.067649 1.603269 0
M V30 28 H 2.878684 1.527613 1.583942 0
M V30 29 H -4.203722 -0.303623 1.890659 0
M V30 30 H -5.102970 -1.014575 0.592576 0
M V30 31 H -5.373780 1.236427 -0.006567 0
M V30 32 H -4.333351 1.848973 1.261856 0
M V30 33 H -2.854049 0.914783 -2.511436 0
M V30 34 H -4.644363 0.670777 -2.149462 0
M V30 35 H -3.854227 -1.648686 -1.392265 0
M V30 36 H -2.194139 -1.121473 -1.612779 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 17 18
M V30 29 1 17 29
M V30 30 1 17 30
M V30 31 1 18 19
M V30 32 1 18 31
M V30 33 1 18 32
M V30 34 1 19 20
M V30 35 1 20 21
M V30 36 1 20 33
M V30 37 1 20 34
M V30 38 1 21 35
M V30 39 1 21 36
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -1,276.665704 | -60.903257 |
5db613213dfd1b12b241564127c59781c7740b69cc95671b8033fa46fe6907e7 | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
36
H15 C16 S1 N2 O2
O -1.505 -0.328 2.236
C -1.694 -0.621 1.062
C -0.500 -1.104 0.232
C 0.762 -0.463 0.430
C 1.945 -0.782 -0.100
C 1.987 -1.955 -0.851
C 0.806 -2.575 -1.150
N -0.342 -2.098 -0.658
S 3.675 -2.337 -1.220
C 4.237 -0.993 -0.247
C 5.475 -0.380 -0.340
C 5.619 0.883 0.060
C 4.576 1.614 0.590
C 3.323 1.085 0.793
C 3.149 -0.202 0.278
N -2.938 -0.398 0.490
C -4.166 0.319 1.128
C -4.399 1.696 0.425
O -4.206 1.568 -0.965
C -4.356 0.280 -1.529
C -3.062 -0.473 -0.979
H 0.838 0.370 1.167
H 0.697 -3.408 -1.809
H -1.186 -2.618 -0.879
H 6.246 -0.998 -0.711
H 6.602 1.356 0.118
H 4.918 2.573 0.983
H 2.479 1.597 1.324
H -3.943 0.398 2.174
H -4.935 -0.423 1.154
H -5.420 1.851 0.623
H -3.685 2.445 0.598
H -4.387 0.470 -2.592
H -5.249 -0.101 -1.089
H -3.032 -1.466 -1.422
H -2.283 0.193 -1.367[\XYZ] | [V2000]
ChemNLP 3D
36 39 0 0 0 0 0 0 0 0999 V2000
-1.5052 -0.3285 2.2365 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.6945 -0.6206 1.0619 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4995 -1.1038 0.2319 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7622 -0.4635 0.4296 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9446 -0.7820 -0.0997 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9869 -1.9549 -0.8506 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8061 -2.5754 -1.1502 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3419 -2.0979 -0.6585 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6748 -2.3373 -1.2204 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2369 -0.9926 -0.2475 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4748 -0.3796 -0.3397 C 0 0 0 0 0 3 0 0 0 0 0 0
5.6194 0.8831 0.0596 C 0 0 0 0 0 3 0 0 0 0 0 0
4.5756 1.6144 0.5898 C 0 0 0 0 0 3 0 0 0 0 0 0
3.3229 1.0851 0.7931 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1492 -0.2021 0.2782 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9383 -0.3980 0.4899 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1655 0.3192 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3986 1.6956 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2058 1.5682 -0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3565 0.2800 -1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0625 -0.4726 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8380 0.3699 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6967 -3.4076 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1859 -2.6177 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2462 -0.9983 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6023 1.3558 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9177 2.5733 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4791 1.5968 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9433 0.3977 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9348 -0.4225 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4197 1.8510 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6849 2.4446 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3872 0.4697 -2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2490 -0.1011 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 -1.4659 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2831 0.1934 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
17 18 1 0
17 29 1 0
17 30 1 0
18 19 1 0
18 31 1 0
18 32 1 0
19 20 1 0
20 21 1 0
20 33 1 0
20 34 1 0
21 35 1 0
21 36 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 39 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.505165 -0.328460 2.236486 0 VAL=1
M V30 2 C -1.694490 -0.620558 1.061920 0 VAL=3
M V30 3 C -0.499522 -1.103846 0.231941 0 VAL=3
M V30 4 C 0.762197 -0.463477 0.429630 0 VAL=3
M V30 5 C 1.944610 -0.782004 -0.099734 0 VAL=3
M V30 6 C 1.986889 -1.954911 -0.850608 0 VAL=3
M V30 7 C 0.806055 -2.575395 -1.150239 0 VAL=3
M V30 8 N -0.341926 -2.097911 -0.658486 0
M V30 9 S 3.674783 -2.337318 -1.220395 0
M V30 10 C 4.236870 -0.992622 -0.247453 0 VAL=3
M V30 11 C 5.474832 -0.379589 -0.339653 0 VAL=3
M V30 12 C 5.619361 0.883136 0.059607 0 VAL=3
M V30 13 C 4.575593 1.614443 0.589780 0 VAL=3
M V30 14 C 3.322871 1.085088 0.793061 0 VAL=3
M V30 15 C 3.149234 -0.202075 0.278161 0 VAL=3
M V30 16 N -2.938346 -0.398034 0.489886 0
M V30 17 C -4.165546 0.319236 1.127518 0
M V30 18 C -4.398621 1.695557 0.425400 0
M V30 19 O -4.205850 1.568189 -0.965279 0
M V30 20 C -4.356474 0.279974 -1.528907 0
M V30 21 C -3.062484 -0.472553 -0.978634 0
M V30 22 H 0.838022 0.369894 1.167363 0
M V30 23 H 0.696687 -3.407611 -1.809255 0
M V30 24 H -1.185905 -2.617682 -0.879146 0
M V30 25 H 6.246179 -0.998295 -0.710671 0
M V30 26 H 6.602296 1.355815 0.118044 0
M V30 27 H 4.917663 2.573302 0.982895 0
M V30 28 H 2.479061 1.596840 1.323700 0
M V30 29 H -3.943293 0.397697 2.173615 0
M V30 30 H -4.934845 -0.422529 1.154483 0
M V30 31 H -5.419734 1.851038 0.623401 0
M V30 32 H -3.684888 2.444600 0.597858 0
M V30 33 H -4.387246 0.469714 -2.591943 0
M V30 34 H -5.249007 -0.101143 -1.088508 0
M V30 35 H -3.031902 -1.465943 -1.421819 0
M V30 36 H -2.283082 0.193427 -1.366567 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 17 18
M V30 29 1 17 29
M V30 30 1 17 30
M V30 31 1 18 19
M V30 32 1 18 31
M V30 33 1 18 32
M V30 34 1 19 20
M V30 35 1 20 21
M V30 36 1 20 33
M V30 37 1 20 34
M V30 38 1 21 35
M V30 39 1 21 36
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -1,276.652982 | -60.893285 |
394180826cd586e1feb7e4a3293db75e4779cc490899452958ef01bc396cebeb | [H].[H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2C([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
36
H15 C16 S1 N2 O2
O -1.720 -0.037 2.237
C -1.698 -0.395 1.068
C -0.460 -0.917 0.467
C 0.547 0.047 0.331
C 1.789 -0.365 -0.172
C 1.718 -1.691 -0.863
C 0.638 -2.580 -0.669
N -0.304 -2.239 0.273
S 3.236 -2.281 -1.295
C 4.048 -0.918 -0.497
C 5.390 -0.666 -0.380
C 5.795 0.528 0.058
C 4.906 1.488 0.572
C 3.539 1.226 0.652
C 3.124 0.045 -0.064
N -2.773 -0.625 0.234
C -4.160 -0.623 0.596
C -4.540 0.853 0.550
O -4.298 1.474 -0.648
C -3.331 0.928 -1.599
C -2.571 -0.358 -1.227
H 0.412 1.087 0.611
H 0.762 -3.612 -0.972
H -0.975 -2.827 0.743
H 6.139 -1.409 -0.831
H 6.829 0.799 0.138
H 5.181 2.410 1.105
H 2.752 1.951 0.862
H -4.209 -1.027 1.548
H -4.678 -1.341 0.005
H -5.575 0.931 0.753
H -4.158 1.410 1.426
H -2.617 1.654 -1.907
H -4.015 0.738 -2.461
H -3.041 -1.320 -1.831
H -1.451 -0.229 -1.318[\XYZ] | [V2000]
ChemNLP 3D
36 38 0 0 0 0 0 0 0 0999 V2000
-1.7200 -0.0375 2.2372 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.6975 -0.3954 1.0676 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4601 -0.9174 0.4666 C 0 0 0 0 0 3 0 0 0 0 0 0
0.5466 0.0469 0.3308 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7887 -0.3650 -0.1719 C 0 0 0 0 0 3 0 0 0 0 0 0
1.7179 -1.6908 -0.8629 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6385 -2.5796 -0.6693 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.3045 -2.2393 0.2731 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2356 -2.2809 -1.2951 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0479 -0.9176 -0.4965 C 0 0 0 0 0 3 0 0 0 0 0 0
5.3905 -0.6660 -0.3796 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7954 0.5276 0.0583 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9062 1.4879 0.5724 C 0 0 0 0 0 3 0 0 0 0 0 0
3.5393 1.2259 0.6519 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1238 0.0452 -0.0636 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.7725 -0.6247 0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1595 -0.6233 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5400 0.8531 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2982 1.4737 -0.6482 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3308 0.9279 -1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5711 -0.3583 -1.2265 C 0 0 0 0 0 3 0 0 0 0 0 0
0.4124 1.0875 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 -3.6121 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9748 -2.8274 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1394 -1.4094 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8294 0.7985 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1808 2.4102 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 1.9506 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2089 -1.0272 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6780 -1.3407 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5746 0.9312 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1576 1.4102 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6172 1.6543 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0148 0.7381 -2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0411 -1.3202 -1.8313 H 0 0 0 0 0 15 0 0 0 0 0 0
-1.4512 -0.2288 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
17 18 1 0
17 29 1 0
17 30 1 0
18 19 1 0
18 31 1 0
18 32 1 0
19 20 1 0
20 21 1 0
20 33 1 0
20 34 1 0
21 36 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 38 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.720008 -0.037494 2.237231 0 VAL=1
M V30 2 C -1.697538 -0.395413 1.067574 0 VAL=3
M V30 3 C -0.460053 -0.917391 0.466631 0 VAL=3
M V30 4 C 0.546597 0.046937 0.330814 0 VAL=3
M V30 5 C 1.788749 -0.365016 -0.171940 0 VAL=3
M V30 6 C 1.717869 -1.690827 -0.862885 0 VAL=3
M V30 7 C 0.638494 -2.579563 -0.669301 0 VAL=3
M V30 8 N -0.304465 -2.239254 0.273084 0
M V30 9 S 3.235596 -2.280907 -1.295117 0
M V30 10 C 4.047853 -0.917603 -0.496536 0 VAL=3
M V30 11 C 5.390492 -0.666044 -0.379647 0 VAL=3
M V30 12 C 5.795390 0.527601 0.058294 0 VAL=3
M V30 13 C 4.906178 1.487905 0.572436 0 VAL=3
M V30 14 C 3.539303 1.225855 0.651859 0 VAL=3
M V30 15 C 3.123779 0.045174 -0.063584 0 VAL=3
M V30 16 N -2.772545 -0.624664 0.234450 0
M V30 17 C -4.159501 -0.623320 0.595691 0
M V30 18 C -4.540016 0.853094 0.549937 0
M V30 19 O -4.298211 1.473685 -0.648187 0
M V30 20 C -3.330783 0.927885 -1.599466 0
M V30 21 C -2.571050 -0.358259 -1.226525 0 VAL=3
M V30 22 H 0.412353 1.087451 0.610786 0
M V30 23 H 0.762099 -3.612138 -0.972428 0
M V30 24 H -0.974785 -2.827358 0.743431 0
M V30 25 H 6.139378 -1.409446 -0.831372 0
M V30 26 H 6.829382 0.798536 0.138339 0
M V30 27 H 5.180801 2.410241 1.104797 0
M V30 28 H 2.751806 1.950605 0.862119 0
M V30 29 H -4.208859 -1.027231 1.547505 0
M V30 30 H -4.677951 -1.340656 0.004547 0
M V30 31 H -5.574595 0.931238 0.753177 0
M V30 32 H -4.157587 1.410194 1.425555 0
M V30 33 H -2.617234 1.654295 -1.907280 0
M V30 34 H -4.014818 0.738113 -2.461443 0
M V30 35 H -3.041085 -1.320216 -1.831320 0 VAL=-1
M V30 36 H -1.451243 -0.228813 -1.317662 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 17 18
M V30 29 1 17 29
M V30 30 1 17 30
M V30 31 1 18 19
M V30 32 1 18 31
M V30 33 1 18 32
M V30 34 1 19 20
M V30 35 1 20 21
M V30 36 1 20 33
M V30 37 1 20 34
M V30 38 1 21 36
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -1,276.627396 | -60.877119 |
230f007af7af8af6f30c39efd849e3d637e5f39e4c6d29da0ad1466c185ad534 | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
36
H15 C16 S1 N2 O2
O -1.672 -0.068 2.186
C -1.766 -0.457 1.049
C -0.509 -0.935 0.350
C 0.654 -0.304 0.686
C 1.883 -0.685 0.141
C 1.894 -1.841 -0.700
C 0.711 -2.502 -0.938
N -0.445 -2.066 -0.425
S 3.457 -2.262 -1.286
C 4.085 -0.840 -0.547
C 5.405 -0.403 -0.674
C 5.787 0.747 -0.001
C 4.869 1.474 0.761
C 3.566 1.091 0.891
C 3.169 -0.106 0.248
N -2.918 -0.602 0.342
C -4.169 -0.110 0.960
C -4.377 1.370 0.513
O -4.008 1.570 -0.889
C -4.031 0.348 -1.692
C -2.931 -0.664 -1.154
H 0.568 0.554 1.317
H 0.670 -3.443 -1.495
H -1.319 -2.537 -0.661
H 6.155 -0.969 -1.193
H 6.798 1.090 -0.123
H 5.246 2.349 1.254
H 2.807 1.622 1.497
H -4.031 -0.239 2.049
H -5.011 -0.729 0.585
H -5.450 1.636 0.733
H -3.616 1.985 1.107
H -3.775 0.726 -2.721
H -5.070 -0.130 -1.743
H -3.239 -1.705 -1.434
H -1.929 -0.424 -1.499[\XYZ] | [V2000]
ChemNLP 3D
36 39 0 0 0 0 0 0 0 0999 V2000
-1.6725 -0.0676 2.1856 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.7663 -0.4568 1.0492 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.5090 -0.9354 0.3502 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6543 -0.3038 0.6862 C 0 0 0 0 0 3 0 0 0 0 0 0
1.8831 -0.6849 0.1410 C 0 0 0 0 0 3 0 0 0 0 0 0
1.8944 -1.8408 -0.7003 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7108 -2.5020 -0.9381 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4450 -2.0655 -0.4251 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 -2.2617 -1.2861 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0850 -0.8397 -0.5471 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4055 -0.4029 -0.6742 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7867 0.7474 -0.0009 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8694 1.4743 0.7608 C 0 0 0 0 0 3 0 0 0 0 0 0
3.5662 1.0908 0.8909 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1694 -0.1062 0.2477 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.9181 -0.6017 0.3425 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1690 -0.1103 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3765 1.3701 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0083 1.5704 -0.8886 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0309 0.3480 -1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9314 -0.6641 -1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5679 0.5542 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6695 -3.4430 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3188 -2.5375 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1552 -0.9689 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7982 1.0905 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2456 2.3492 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8072 1.6220 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0310 -0.2390 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0106 -0.7288 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4498 1.6356 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 1.9847 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7745 0.7258 -2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0700 -0.1304 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2393 -1.7050 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9288 -0.4244 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
17 18 1 0
17 29 1 0
17 30 1 0
18 19 1 0
18 31 1 0
18 32 1 0
19 20 1 0
20 21 1 0
20 33 1 0
20 34 1 0
21 35 1 0
21 36 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 39 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.672484 -0.067576 2.185602 0 VAL=1
M V30 2 C -1.766327 -0.456764 1.049217 0 VAL=3
M V30 3 C -0.508998 -0.935378 0.350244 0 VAL=3
M V30 4 C 0.654319 -0.303782 0.686201 0 VAL=3
M V30 5 C 1.883072 -0.684889 0.141049 0 VAL=3
M V30 6 C 1.894411 -1.840810 -0.700283 0 VAL=3
M V30 7 C 0.710812 -2.502020 -0.938094 0 VAL=3
M V30 8 N -0.444994 -2.065501 -0.425095 0
M V30 9 S 3.457468 -2.261738 -1.286110 0
M V30 10 C 4.084995 -0.839676 -0.547113 0 VAL=3
M V30 11 C 5.405492 -0.402924 -0.674247 0 VAL=3
M V30 12 C 5.786725 0.747438 -0.000861 0 VAL=3
M V30 13 C 4.869373 1.474310 0.760772 0 VAL=3
M V30 14 C 3.566216 1.090764 0.890883 0 VAL=3
M V30 15 C 3.169444 -0.106173 0.247687 0 VAL=3
M V30 16 N -2.918061 -0.601675 0.342472 0
M V30 17 C -4.168980 -0.110291 0.960049 0
M V30 18 C -4.376525 1.370053 0.513302 0
M V30 19 O -4.008281 1.570414 -0.888568 0
M V30 20 C -4.030931 0.348042 -1.691904 0
M V30 21 C -2.931384 -0.664134 -1.154055 0
M V30 22 H 0.567900 0.554159 1.317237 0
M V30 23 H 0.669547 -3.442970 -1.494600 0
M V30 24 H -1.318823 -2.537452 -0.660986 0
M V30 25 H 6.155220 -0.968891 -1.192817 0
M V30 26 H 6.798198 1.090485 -0.122956 0
M V30 27 H 5.245627 2.349188 1.254287 0
M V30 28 H 2.807244 1.622001 1.497067 0
M V30 29 H -4.030971 -0.239010 2.048558 0
M V30 30 H -5.010577 -0.728768 0.585373 0
M V30 31 H -5.449750 1.635550 0.733421 0
M V30 32 H -3.616094 1.984743 1.107130 0
M V30 33 H -3.774540 0.725780 -2.721442 0
M V30 34 H -5.069985 -0.130365 -1.743380 0
M V30 35 H -3.239319 -1.704969 -1.434144 0
M V30 36 H -1.928785 -0.424410 -1.498540 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 17 18
M V30 29 1 17 29
M V30 30 1 17 30
M V30 31 1 18 19
M V30 32 1 18 31
M V30 33 1 18 32
M V30 34 1 19 20
M V30 35 1 20 21
M V30 36 1 20 33
M V30 37 1 20 34
M V30 38 1 21 35
M V30 39 1 21 36
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -1,276.728225 | -60.961508 |
276040254a3c341ce91769f0b74fb378367b00b426fd6c75ffb5e832f60ffdf7 | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
36
H15 C16 S1 N2 O2
O -1.861 -0.122 2.116
C -1.868 -0.537 0.983
C -0.548 -0.945 0.362
C 0.580 -0.190 0.557
C 1.815 -0.620 0.044
C 1.840 -1.857 -0.666
C 0.694 -2.609 -0.814
N -0.454 -2.132 -0.304
S 3.421 -2.279 -1.223
C 4.082 -0.811 -0.549
C 5.417 -0.435 -0.561
C 5.780 0.781 0.017
C 4.807 1.580 0.625
C 3.482 1.209 0.667
C 3.101 -0.013 0.094
N -3.000 -0.784 0.259
C -4.233 -0.254 0.850
C -4.223 1.271 0.607
O -3.513 1.584 -0.581
C -3.669 0.656 -1.618
C -3.023 -0.699 -1.206
H 0.493 0.751 1.100
H 0.640 -3.560 -1.338
H -1.281 -2.707 -0.384
H 6.148 -1.048 -1.061
H 6.813 1.090 0.013
H 5.094 2.521 1.074
H 2.725 1.837 1.142
H -4.234 -0.481 1.925
H -5.081 -0.737 0.360
H -5.269 1.642 0.548
H -3.708 1.778 1.425
H -3.176 1.086 -2.500
H -4.740 0.495 -1.829
H -3.583 -1.572 -1.585
H -1.994 -0.759 -1.581[\XYZ] | [V2000]
ChemNLP 3D
36 39 0 0 0 0 0 0 0 0999 V2000
-1.8608 -0.1220 2.1163 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.8683 -0.5375 0.9828 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.5484 -0.9451 0.3624 C 0 0 0 0 0 3 0 0 0 0 0 0
0.5802 -0.1902 0.5569 C 0 0 0 0 0 3 0 0 0 0 0 0
1.8150 -0.6201 0.0444 C 0 0 0 0 0 3 0 0 0 0 0 0
1.8398 -1.8570 -0.6662 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6942 -2.6090 -0.8140 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4543 -2.1315 -0.3035 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4212 -2.2788 -1.2228 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0823 -0.8106 -0.5487 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4173 -0.4351 -0.5614 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7796 0.7813 0.0169 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8075 1.5803 0.6248 C 0 0 0 0 0 3 0 0 0 0 0 0
3.4819 1.2086 0.6669 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1011 -0.0131 0.0939 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.0001 -0.7837 0.2594 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2334 -0.2539 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2235 1.2708 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5135 1.5844 -0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6690 0.6557 -1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0229 -0.6991 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4929 0.7509 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6399 -3.5595 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2811 -2.7070 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1483 -1.0481 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 1.0902 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0935 2.5214 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7247 1.8366 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2337 -0.4812 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0814 -0.7374 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2685 1.6417 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7083 1.7784 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1756 1.0860 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7396 0.4952 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5828 -1.5722 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9943 -0.7588 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
17 18 1 0
17 29 1 0
17 30 1 0
18 19 1 0
18 31 1 0
18 32 1 0
19 20 1 0
20 21 1 0
20 33 1 0
20 34 1 0
21 35 1 0
21 36 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 39 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.860763 -0.121988 2.116267 0 VAL=1
M V30 2 C -1.868293 -0.537458 0.982838 0 VAL=3
M V30 3 C -0.548430 -0.945053 0.362403 0 VAL=3
M V30 4 C 0.580222 -0.190235 0.556903 0 VAL=3
M V30 5 C 1.814966 -0.620092 0.044356 0 VAL=3
M V30 6 C 1.839785 -1.856984 -0.666169 0 VAL=3
M V30 7 C 0.694210 -2.608977 -0.813983 0 VAL=3
M V30 8 N -0.454346 -2.131521 -0.303531 0
M V30 9 S 3.421181 -2.278762 -1.222790 0
M V30 10 C 4.082283 -0.810557 -0.548706 0 VAL=3
M V30 11 C 5.417265 -0.435135 -0.561409 0 VAL=3
M V30 12 C 5.779626 0.781337 0.016888 0 VAL=3
M V30 13 C 4.807462 1.580307 0.624824 0 VAL=3
M V30 14 C 3.481922 1.208614 0.666933 0 VAL=3
M V30 15 C 3.101059 -0.013132 0.093933 0 VAL=3
M V30 16 N -3.000089 -0.783741 0.259428 0
M V30 17 C -4.233432 -0.253921 0.850406 0
M V30 18 C -4.223477 1.270808 0.606559 0
M V30 19 O -3.513456 1.584355 -0.580746 0
M V30 20 C -3.668988 0.655744 -1.618464 0
M V30 21 C -3.022902 -0.699064 -1.205535 0
M V30 22 H 0.492945 0.750884 1.099654 0
M V30 23 H 0.639916 -3.559541 -1.337634 0
M V30 24 H -1.281089 -2.707046 -0.383580 0
M V30 25 H 6.148273 -1.048131 -1.061016 0
M V30 26 H 6.812907 1.090215 0.013011 0
M V30 27 H 5.093507 2.521418 1.074155 0
M V30 28 H 2.724697 1.836576 1.142056 0
M V30 29 H -4.233722 -0.481233 1.924602 0
M V30 30 H -5.081382 -0.737371 0.359801 0
M V30 31 H -5.268504 1.641725 0.548372 0
M V30 32 H -3.708338 1.778443 1.425224 0
M V30 33 H -3.175565 1.085959 -2.499919 0
M V30 34 H -4.739619 0.495197 -1.829058 0
M V30 35 H -3.582817 -1.572227 -1.585117 0
M V30 36 H -1.994265 -0.758763 -1.580836 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 17 18
M V30 29 1 17 29
M V30 30 1 17 30
M V30 31 1 18 19
M V30 32 1 18 31
M V30 33 1 18 32
M V30 34 1 19 20
M V30 35 1 20 21
M V30 36 1 20 33
M V30 37 1 20 34
M V30 38 1 21 35
M V30 39 1 21 36
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -1,276.75003 | -60.981463 |
88dbf37d60d8660e5464eb6925aeac8148bc80661ebbd0772c3023ced436df55 | [H]C1C([H])C([H])C2C(SC3C2C([H])C(C(O)N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])N([H])C3[H])C1[H] | [XYZ]
36
H15 C16 S1 N2 O2
O -1.609 0.438 1.870
C -1.698 -0.234 0.811
C -0.450 -0.683 0.171
C 0.706 -0.072 0.453
C 1.901 -0.621 -0.042
C 1.904 -1.883 -0.778
C 0.690 -2.521 -0.913
N -0.462 -1.847 -0.508
S 3.509 -2.337 -1.231
C 4.197 -0.969 -0.435
C 5.524 -0.572 -0.376
C 5.881 0.647 0.191
C 4.953 1.437 0.823
C 3.619 1.084 0.784
C 3.218 -0.074 0.083
N -2.881 -0.722 0.265
C -4.148 -0.420 1.037
C -4.625 1.035 0.724
O -4.083 1.436 -0.523
C -4.212 0.465 -1.514
C -3.224 -0.750 -1.264
H 0.694 0.841 1.051
H 0.492 -3.550 -1.226
H -1.315 -2.423 -0.584
H 6.288 -1.194 -0.797
H 6.879 0.948 0.302
H 5.269 2.352 1.358
H 2.859 1.750 1.176
H -3.766 -0.554 2.121
H -4.993 -1.196 0.912
H -5.779 1.115 0.757
H -4.117 1.762 1.457
H -4.064 1.003 -2.501
H -5.309 0.142 -1.556
H -3.742 -1.659 -1.575
H -2.272 -0.657 -1.919[\XYZ] | [V2000]
ChemNLP 3D
36 39 0 0 0 0 0 0 0 0999 V2000
-1.6091 0.4378 1.8701 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.6981 -0.2338 0.8110 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4497 -0.6830 0.1709 C 0 0 0 0 0 3 0 0 0 0 0 0
0.7055 -0.0722 0.4527 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9014 -0.6210 -0.0418 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9038 -1.8830 -0.7779 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6897 -2.5211 -0.9126 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.4616 -1.8470 -0.5083 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5093 -2.3370 -1.2306 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1973 -0.9692 -0.4348 C 0 0 0 0 0 3 0 0 0 0 0 0
5.5239 -0.5717 -0.3755 C 0 0 0 0 0 3 0 0 0 0 0 0
5.8809 0.6468 0.1914 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9529 1.4375 0.8228 C 0 0 0 0 0 3 0 0 0 0 0 0
3.6192 1.0843 0.7839 C 0 0 0 0 0 3 0 0 0 0 0 0
3.2177 -0.0742 0.0832 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.8808 -0.7217 0.2650 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1477 -0.4205 1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6247 1.0346 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0834 1.4360 -0.5233 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2119 0.4648 -1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2245 -0.7498 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6938 0.8411 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4921 -3.5504 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3149 -2.4232 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2880 -1.1944 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8786 0.9482 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2688 2.3519 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8594 1.7500 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7661 -0.5540 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9935 -1.1961 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7791 1.1145 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1169 1.7621 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 1.0034 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3089 0.1416 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7422 -1.6590 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2716 -0.6566 -1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 16 1 0
3 4 1 0
3 8 1 0
4 5 1 0
4 22 1 0
5 6 1 0
5 15 1 0
6 7 1 0
6 9 1 0
7 8 1 0
7 23 1 0
8 24 1 0
9 10 1 0
10 11 1 0
10 15 1 0
11 12 1 0
11 25 1 0
12 13 1 0
12 26 1 0
13 14 1 0
13 27 1 0
14 15 1 0
14 28 1 0
16 17 1 0
16 21 1 0
17 18 1 0
17 29 1 0
17 30 1 0
18 19 1 0
18 31 1 0
18 32 1 0
19 20 1 0
20 21 1 0
20 33 1 0
20 34 1 0
21 35 1 0
21 36 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 36 39 0 0 0
M V30 BEGIN ATOM
M V30 1 O -1.609110 0.437794 1.870105 0 VAL=1
M V30 2 C -1.698105 -0.233836 0.810998 0 VAL=3
M V30 3 C -0.449731 -0.683007 0.170884 0 VAL=3
M V30 4 C 0.705549 -0.072241 0.452679 0 VAL=3
M V30 5 C 1.901435 -0.621038 -0.041778 0 VAL=3
M V30 6 C 1.903845 -1.882994 -0.777893 0 VAL=3
M V30 7 C 0.689750 -2.521069 -0.912581 0 VAL=3
M V30 8 N -0.461579 -1.847047 -0.508304 0
M V30 9 S 3.509317 -2.336982 -1.230571 0
M V30 10 C 4.197275 -0.969196 -0.434838 0 VAL=3
M V30 11 C 5.523917 -0.571747 -0.375538 0 VAL=3
M V30 12 C 5.880944 0.646849 0.191357 0 VAL=3
M V30 13 C 4.952931 1.437487 0.822824 0 VAL=3
M V30 14 C 3.619179 1.084343 0.783882 0 VAL=3
M V30 15 C 3.217712 -0.074186 0.083187 0 VAL=3
M V30 16 N -2.880805 -0.721673 0.265019 0
M V30 17 C -4.147690 -0.420457 1.037284 0
M V30 18 C -4.624700 1.034615 0.723858 0
M V30 19 O -4.083424 1.436013 -0.523318 0
M V30 20 C -4.211880 0.464812 -1.513918 0
M V30 21 C -3.224483 -0.749849 -1.263942 0
M V30 22 H 0.693847 0.841122 1.051030 0
M V30 23 H 0.492105 -3.550366 -1.225970 0
M V30 24 H -1.314917 -2.423246 -0.583710 0
M V30 25 H 6.288039 -1.194366 -0.797343 0
M V30 26 H 6.878621 0.948186 0.302090 0
M V30 27 H 5.268778 2.351867 1.358494 0
M V30 28 H 2.859391 1.750000 1.175819 0
M V30 29 H -3.766145 -0.554023 2.121230 0
M V30 30 H -4.993468 -1.196135 0.912349 0
M V30 31 H -5.779086 1.114524 0.756599 0
M V30 32 H -4.116855 1.762063 1.457010 0
M V30 33 H -4.063925 1.003355 -2.501249 0
M V30 34 H -5.308922 0.141621 -1.556354 0
M V30 35 H -3.742213 -1.659017 -1.575416 0
M V30 36 H -2.271606 -0.656630 -1.919169 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 16
M V30 4 1 3 4
M V30 5 1 3 8
M V30 6 1 4 5
M V30 7 1 4 22
M V30 8 1 5 6
M V30 9 1 5 15
M V30 10 1 6 7
M V30 11 1 6 9
M V30 12 1 7 8
M V30 13 1 7 23
M V30 14 1 8 24
M V30 15 1 9 10
M V30 16 1 10 11
M V30 17 1 10 15
M V30 18 1 11 12
M V30 19 1 11 25
M V30 20 1 12 13
M V30 21 1 12 26
M V30 22 1 13 14
M V30 23 1 13 27
M V30 24 1 14 15
M V30 25 1 14 28
M V30 26 1 16 17
M V30 27 1 16 21
M V30 28 1 17 18
M V30 29 1 17 29
M V30 30 1 17 30
M V30 31 1 18 19
M V30 32 1 18 31
M V30 33 1 18 32
M V30 34 1 19 20
M V30 35 1 20 21
M V30 36 1 20 33
M V30 37 1 20 34
M V30 38 1 21 35
M V30 39 1 21 36
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 1 | -1,276.698008 | -60.932905 |
5f665946f083135a0efc21c0342196b469820aca540aca24221b4dd50c63c545 | [H]C1C([H])C([H])C2C(C1[H])C1C(NN(C3C([H])C([H])C([H])C(C([H])([H])[H])C3[H])C1[H])C(N([H])([H])[H])N2[H] | [XYZ]
37
H16 C17 N4
C 5.324 -1.875 -0.362
C 4.454 -0.726 0.044
C 5.027 0.426 0.601
C 4.237 1.501 0.987
C 2.863 1.455 0.835
C 2.281 0.307 0.281
N 0.891 0.226 0.112
C -0.056 1.064 0.619
C -1.284 0.592 0.204
C -0.952 -0.571 -0.573
N 0.381 -0.764 -0.605
C -1.939 -1.321 -1.168
N -1.597 -2.504 -1.967
N -3.227 -0.976 -1.030
C -3.623 0.133 -0.289
C -4.990 0.425 -0.189
C -5.396 1.521 0.540
C -4.454 2.341 1.179
C -3.108 2.064 1.088
C -2.655 0.955 0.354
C 3.077 -0.776 -0.115
H 6.054 -1.547 -1.103
H 5.876 -2.249 0.502
H 4.735 -2.689 -0.782
H 6.102 0.477 0.731
H 4.697 2.387 1.410
H 2.257 2.305 1.123
H 0.198 1.908 1.235
H -0.576 -2.586 -1.950
H -2.000 -3.356 -1.573
H -1.902 -2.408 -2.936
H -3.964 -1.519 -1.466
H -5.711 -0.214 -0.686
H -6.452 1.752 0.621
H -4.792 3.198 1.748
H -2.381 2.698 1.582
H 2.603 -1.655 -0.534[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
5.3242 -1.8750 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4543 -0.7257 0.0442 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0267 0.4256 0.6010 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2369 1.5014 0.9874 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8628 1.4552 0.8346 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2806 0.3071 0.2807 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8914 0.2259 0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0560 1.0636 0.6192 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.2838 0.5923 0.2038 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9524 -0.5715 -0.5727 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3808 -0.7643 -0.6054 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.9393 -1.3208 -1.1683 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.5967 -2.5045 -1.9667 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.2267 -0.9758 -1.0297 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6233 0.1329 -0.2892 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.9898 0.4252 -0.1895 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.3961 1.5215 0.5401 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.4542 2.3405 1.1786 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.1076 2.0644 1.0883 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6553 0.9551 0.3535 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0775 -0.7760 -0.1153 C 0 0 0 0 0 3 0 0 0 0 0 0
6.0539 -1.5471 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8763 -2.2486 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7354 -2.6886 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1018 0.4769 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6975 2.3866 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2574 2.3047 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1984 1.9083 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5758 -2.5859 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0003 -3.3561 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9024 -2.4083 -2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9635 -1.5187 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7111 -0.2136 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4519 1.7519 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7921 3.1985 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3808 2.6980 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 -1.6553 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 22 1 0
1 23 1 0
1 24 1 0
2 3 1 0
2 21 1 0
3 4 1 0
3 25 1 0
4 5 1 0
4 26 1 0
5 6 1 0
5 27 1 0
6 7 1 0
6 21 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 28 1 0
9 10 1 0
9 20 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
13 29 1 0
13 30 1 0
13 31 1 0
14 15 1 0
14 32 1 0
15 16 1 0
15 20 1 0
16 17 1 0
16 33 1 0
17 18 1 0
17 34 1 0
18 19 1 0
18 35 1 0
19 20 1 0
19 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.324244 -1.875022 -0.361908 0
M V30 2 C 4.454279 -0.725670 0.044245 0 VAL=3
M V30 3 C 5.026726 0.425562 0.601021 0 VAL=3
M V30 4 C 4.236911 1.501380 0.987368 0 VAL=3
M V30 5 C 2.862755 1.455222 0.834647 0 VAL=3
M V30 6 C 2.280580 0.307130 0.280666 0 VAL=3
M V30 7 N 0.891444 0.225946 0.111951 0
M V30 8 C -0.055950 1.063572 0.619163 0 VAL=3
M V30 9 C -1.283820 0.592272 0.203818 0 VAL=3
M V30 10 C -0.952382 -0.571473 -0.572662 0 VAL=3
M V30 11 N 0.380794 -0.764307 -0.605412 0 VAL=2
M V30 12 C -1.939285 -1.320775 -1.168334 0 VAL=3
M V30 13 N -1.596690 -2.504464 -1.966691 0 VAL=4
M V30 14 N -3.226675 -0.975798 -1.029654 0
M V30 15 C -3.623279 0.132947 -0.289171 0 VAL=3
M V30 16 C -4.989800 0.425226 -0.189460 0 VAL=3
M V30 17 C -5.396083 1.521458 0.540145 0 VAL=3
M V30 18 C -4.454174 2.340504 1.178620 0 VAL=3
M V30 19 C -3.107566 2.064360 1.088271 0 VAL=3
M V30 20 C -2.655273 0.955069 0.353536 0 VAL=3
M V30 21 C 3.077468 -0.775963 -0.115333 0 VAL=3
M V30 22 H 6.053933 -1.547060 -1.103384 0
M V30 23 H 5.876294 -2.248593 0.501575 0
M V30 24 H 4.735377 -2.688649 -0.782244 0
M V30 25 H 6.101804 0.476924 0.731080 0
M V30 26 H 4.697498 2.386646 1.409534 0
M V30 27 H 2.257395 2.304666 1.122844 0
M V30 28 H 0.198436 1.908314 1.235342 0
M V30 29 H -0.575787 -2.585858 -1.950237 0
M V30 30 H -2.000325 -3.356135 -1.573408 0
M V30 31 H -1.902395 -2.408251 -2.936350 0
M V30 32 H -3.963547 -1.518708 -1.465870 0
M V30 33 H -5.711079 -0.213565 -0.686403 0
M V30 34 H -6.451878 1.751857 0.620679 0
M V30 35 H -4.792138 3.198453 1.747937 0
M V30 36 H -2.380755 2.698043 1.582221 0
M V30 37 H 2.602945 -1.655262 -0.534195 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 22
M V30 3 1 1 23
M V30 4 1 1 24
M V30 5 1 2 3
M V30 6 1 2 21
M V30 7 1 3 4
M V30 8 1 3 25
M V30 9 1 4 5
M V30 10 1 4 26
M V30 11 1 5 6
M V30 12 1 5 27
M V30 13 1 6 7
M V30 14 1 6 21
M V30 15 1 7 8
M V30 16 1 7 11
M V30 17 1 8 9
M V30 18 1 8 28
M V30 19 1 9 10
M V30 20 1 9 20
M V30 21 1 10 11
M V30 22 1 10 12
M V30 23 1 12 13
M V30 24 1 12 14
M V30 25 1 13 29
M V30 26 1 13 30
M V30 27 1 13 31
M V30 28 1 14 15
M V30 29 1 14 32
M V30 30 1 15 16
M V30 31 1 15 20
M V30 32 1 16 17
M V30 33 1 16 33
M V30 34 1 17 18
M V30 35 1 17 34
M V30 36 1 18 19
M V30 37 1 18 35
M V30 38 1 19 20
M V30 39 1 19 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -875.910882 | -56.349639 |
cade347fd3a4f7ba9c225cd7f9e1d0e73caa54409ec1bad0fad9741a0e4205a3 | [H]C1C([H])C([H])C2C(C1[H])C1C(NN(C3C([H])C([H])C([H])C(C([H])([H])[H])C3[H])C1[H])C(N([H])([H])[H])N2[H] | [XYZ]
37
H16 C17 N4
C 5.375 -1.908 0.359
C 4.441 -0.686 0.427
C 4.967 0.615 0.271
C 4.099 1.774 0.216
C 2.665 1.629 0.060
C 2.224 0.286 0.234
N 0.856 0.039 0.088
C -0.022 0.721 0.831
C -1.306 0.235 0.528
C -0.963 -0.806 -0.457
N 0.336 -0.914 -0.696
C -1.938 -1.295 -1.261
N -1.522 -2.389 -2.111
N -3.014 -0.534 -1.439
C -3.536 0.266 -0.433
C -4.819 0.930 -0.520
C -5.203 1.880 0.419
C -4.433 2.243 1.537
C -3.258 1.491 1.715
C -2.756 0.628 0.705
C 3.046 -0.823 0.212
H 5.772 -1.995 -0.710
H 6.116 -1.898 1.131
H 4.738 -2.824 0.418
H 6.021 0.881 0.107
H 4.429 2.759 -0.026
H 1.902 2.373 -0.127
H 0.302 1.506 1.548
H -1.549 -2.217 -3.123
H -0.593 -2.564 -1.780
H -2.225 -3.145 -1.978
H -3.646 -0.840 -2.167
H -5.572 0.634 -1.228
H -6.220 2.277 0.292
H -4.873 2.689 2.398
H -2.627 1.614 2.608
H 2.573 -1.803 0.220[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
5.3751 -1.9081 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4407 -0.6864 0.4268 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9670 0.6149 0.2713 C 0 0 0 0 0 3 0 0 0 0 0 0
4.0985 1.7737 0.2158 C 0 0 0 0 0 3 0 0 0 0 0 0
2.6648 1.6290 0.0602 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2240 0.2860 0.2336 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8558 0.0394 0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0224 0.7213 0.8314 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.3056 0.2346 0.5277 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9630 -0.8061 -0.4568 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3355 -0.9145 -0.6956 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.9385 -1.2949 -1.2612 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.5220 -2.3886 -2.1106 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.0144 -0.5336 -1.4391 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5359 0.2657 -0.4333 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.8194 0.9301 -0.5201 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.2025 1.8805 0.4187 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.4330 2.2431 1.5368 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.2582 1.4905 1.7146 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.7556 0.6280 0.7048 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0457 -0.8232 0.2125 C 0 0 0 0 0 3 0 0 0 0 0 0
5.7718 -1.9955 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1162 -1.8980 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7382 -2.8244 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0207 0.8805 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4290 2.7586 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9023 2.3725 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 1.5065 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5492 -2.2174 -3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5934 -2.5639 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2246 -3.1445 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6460 -0.8402 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5724 0.6340 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2205 2.2772 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8728 2.6889 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6267 1.6138 2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5727 -1.8029 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 22 1 0
1 23 1 0
1 24 1 0
2 3 1 0
2 21 1 0
3 4 1 0
3 25 1 0
4 5 1 0
4 26 1 0
5 6 1 0
5 27 1 0
6 7 1 0
6 21 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 28 1 0
9 10 1 0
9 20 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
13 29 1 0
13 30 1 0
13 31 1 0
14 15 1 0
14 32 1 0
15 16 1 0
15 20 1 0
16 17 1 0
16 33 1 0
17 18 1 0
17 34 1 0
18 19 1 0
18 35 1 0
19 20 1 0
19 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.375135 -1.908095 0.358559 0
M V30 2 C 4.440683 -0.686442 0.426776 0 VAL=3
M V30 3 C 4.967033 0.614897 0.271307 0 VAL=3
M V30 4 C 4.098502 1.773675 0.215800 0 VAL=3
M V30 5 C 2.664779 1.628992 0.060172 0 VAL=3
M V30 6 C 2.223997 0.285985 0.233603 0 VAL=3
M V30 7 N 0.855842 0.039441 0.088008 0
M V30 8 C -0.022443 0.721251 0.831429 0 VAL=3
M V30 9 C -1.305640 0.234571 0.527702 0 VAL=3
M V30 10 C -0.963037 -0.806147 -0.456827 0 VAL=3
M V30 11 N 0.335512 -0.914495 -0.695616 0 VAL=2
M V30 12 C -1.938469 -1.294914 -1.261199 0 VAL=3
M V30 13 N -1.522042 -2.388562 -2.110629 0 VAL=4
M V30 14 N -3.014420 -0.533581 -1.439054 0
M V30 15 C -3.535868 0.265685 -0.433304 0 VAL=3
M V30 16 C -4.819370 0.930144 -0.520114 0 VAL=3
M V30 17 C -5.202514 1.880496 0.418692 0 VAL=3
M V30 18 C -4.432989 2.243099 1.536762 0 VAL=3
M V30 19 C -3.258199 1.490514 1.714600 0 VAL=3
M V30 20 C -2.755556 0.628005 0.704756 0 VAL=3
M V30 21 C 3.045708 -0.823219 0.212484 0 VAL=3
M V30 22 H 5.771791 -1.995473 -0.710178 0
M V30 23 H 6.116218 -1.898000 1.130999 0
M V30 24 H 4.738247 -2.824384 0.418198 0
M V30 25 H 6.020667 0.880537 0.106532 0
M V30 26 H 4.428972 2.758608 -0.025668 0
M V30 27 H 1.902282 2.372508 -0.127387 0
M V30 28 H 0.301959 1.506482 1.548271 0
M V30 29 H -1.549250 -2.217424 -3.123070 0
M V30 30 H -0.593427 -2.563935 -1.779646 0
M V30 31 H -2.224572 -3.144536 -1.978211 0
M V30 32 H -3.646009 -0.840210 -2.167060 0
M V30 33 H -5.572360 0.633985 -1.227886 0
M V30 34 H -6.220455 2.277203 0.292190 0
M V30 35 H -4.872830 2.688904 2.398424 0
M V30 36 H -2.626681 1.613850 2.608181 0
M V30 37 H 2.572680 -1.802946 0.219912 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 22
M V30 3 1 1 23
M V30 4 1 1 24
M V30 5 1 2 3
M V30 6 1 2 21
M V30 7 1 3 4
M V30 8 1 3 25
M V30 9 1 4 5
M V30 10 1 4 26
M V30 11 1 5 6
M V30 12 1 5 27
M V30 13 1 6 7
M V30 14 1 6 21
M V30 15 1 7 8
M V30 16 1 7 11
M V30 17 1 8 9
M V30 18 1 8 28
M V30 19 1 9 10
M V30 20 1 9 20
M V30 21 1 10 11
M V30 22 1 10 12
M V30 23 1 12 13
M V30 24 1 12 14
M V30 25 1 13 29
M V30 26 1 13 30
M V30 27 1 13 31
M V30 28 1 14 15
M V30 29 1 14 32
M V30 30 1 15 16
M V30 31 1 15 20
M V30 32 1 16 17
M V30 33 1 16 33
M V30 34 1 17 18
M V30 35 1 17 34
M V30 36 1 18 19
M V30 37 1 18 35
M V30 38 1 19 20
M V30 39 1 19 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -875.813899 | -56.263658 |
a0e2eb22815e4779d0b3af1fbc245673a79cc2f604b242dc49f356ca399481ae | [H]C1C([H])C([H])C2C(C1[H])C1C(NN(C3C([H])C([H])C([H])C(C([H])([H])[H])C3[H])C1[H])C(N([H])([H])[H])N2[H] | [XYZ]
37
H16 C17 N4
C 5.035 -2.025 -0.809
C 4.291 -0.873 -0.160
C 4.951 0.292 0.143
C 4.280 1.369 0.741
C 2.933 1.473 0.892
C 2.210 0.296 0.568
N 0.862 0.324 0.528
C -0.138 1.275 0.793
C -1.315 0.675 0.405
C -0.869 -0.507 -0.377
N 0.448 -0.676 -0.208
C -1.620 -1.250 -1.163
N -1.229 -2.396 -1.909
N -2.939 -0.962 -1.001
C -3.435 0.121 -0.341
C -4.843 0.470 -0.612
C -5.420 1.466 0.182
C -4.797 2.160 1.139
C -3.412 2.020 1.193
C -2.685 1.024 0.540
C 2.871 -0.818 0.073
H 4.511 -2.347 -1.668
H 6.062 -1.552 -0.933
H 5.119 -2.984 -0.265
H 6.048 0.320 0.096
H 4.850 2.243 1.029
H 2.229 2.236 1.458
H 0.155 2.199 1.244
H -0.633 -2.334 -2.708
H -0.721 -3.041 -1.256
H -2.122 -2.864 -2.101
H -3.600 -1.413 -1.638
H -5.417 0.199 -1.498
H -6.460 1.699 -0.013
H -5.180 2.958 1.772
H -2.897 2.789 1.754
H 2.323 -1.760 0.016[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
5.0354 -2.0252 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2914 -0.8729 -0.1602 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9510 0.2919 0.1429 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2803 1.3687 0.7410 C 0 0 0 0 0 3 0 0 0 0 0 0
2.9331 1.4732 0.8922 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2100 0.2958 0.5676 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8616 0.3239 0.5281 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 1.2748 0.7930 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.3148 0.6750 0.4055 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.8695 -0.5065 -0.3774 C 0 0 0 0 0 3 0 0 0 0 0 0
0.4478 -0.6759 -0.2075 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.6198 -1.2501 -1.1633 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.2293 -2.3958 -1.9094 N 0 0 0 0 0 4 0 0 0 0 0 0
-2.9387 -0.9619 -1.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4353 0.1213 -0.3405 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.8429 0.4704 -0.6121 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.4197 1.4663 0.1821 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.7972 2.1602 1.1387 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.4116 2.0204 1.1929 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6848 1.0238 0.5400 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8709 -0.8184 0.0727 C 0 0 0 0 0 3 0 0 0 0 0 0
4.5107 -2.3471 -1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0621 -1.5516 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1187 -2.9845 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0481 0.3199 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 2.2427 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2289 2.2358 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1549 2.1985 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6328 -2.3345 -2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7211 -3.0410 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1217 -2.8643 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5999 -1.4131 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4168 0.1990 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4602 1.6986 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1802 2.9578 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8968 2.7892 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3226 -1.7601 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 22 1 0
1 23 1 0
1 24 1 0
2 3 1 0
2 21 1 0
3 4 1 0
3 25 1 0
4 5 1 0
4 26 1 0
5 6 1 0
5 27 1 0
6 7 1 0
6 21 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 28 1 0
9 10 1 0
9 20 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
13 29 1 0
13 30 1 0
13 31 1 0
14 15 1 0
14 32 1 0
15 16 1 0
15 20 1 0
16 17 1 0
16 33 1 0
17 18 1 0
17 34 1 0
18 19 1 0
18 35 1 0
19 20 1 0
19 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.035350 -2.025183 -0.809432 0
M V30 2 C 4.291444 -0.872852 -0.160197 0 VAL=3
M V30 3 C 4.950973 0.291861 0.142925 0 VAL=3
M V30 4 C 4.280251 1.368670 0.741048 0 VAL=3
M V30 5 C 2.933132 1.473243 0.892216 0 VAL=3
M V30 6 C 2.209998 0.295758 0.567591 0 VAL=3
M V30 7 N 0.861623 0.323924 0.528089 0
M V30 8 C -0.138477 1.274832 0.792970 0 VAL=3
M V30 9 C -1.314771 0.675013 0.405487 0 VAL=3
M V30 10 C -0.869455 -0.506502 -0.377447 0 VAL=3
M V30 11 N 0.447758 -0.675917 -0.207518 0 VAL=2
M V30 12 C -1.619792 -1.250085 -1.163311 0 VAL=3
M V30 13 N -1.229335 -2.395817 -1.909398 0 VAL=4
M V30 14 N -2.938656 -0.961907 -1.000739 0
M V30 15 C -3.435302 0.121321 -0.340543 0 VAL=3
M V30 16 C -4.842942 0.470398 -0.612090 0 VAL=3
M V30 17 C -5.419727 1.466331 0.182107 0 VAL=3
M V30 18 C -4.797220 2.160187 1.138685 0 VAL=3
M V30 19 C -3.411634 2.020356 1.192870 0 VAL=3
M V30 20 C -2.684786 1.023766 0.539968 0 VAL=3
M V30 21 C 2.870921 -0.818355 0.072654 0 VAL=3
M V30 22 H 4.510701 -2.347131 -1.668220 0
M V30 23 H 6.062094 -1.551637 -0.933209 0
M V30 24 H 5.118696 -2.984491 -0.265378 0
M V30 25 H 6.048089 0.319896 0.096200 0
M V30 26 H 4.850015 2.242652 1.029259 0
M V30 27 H 2.228894 2.235844 1.458119 0
M V30 28 H 0.154931 2.198533 1.244242 0
M V30 29 H -0.632778 -2.334491 -2.708482 0
M V30 30 H -0.721089 -3.041032 -1.256320 0
M V30 31 H -2.121655 -2.864260 -2.100796 0
M V30 32 H -3.599916 -1.413073 -1.638263 0
M V30 33 H -5.416806 0.199022 -1.498167 0
M V30 34 H -6.460169 1.698647 -0.013252 0
M V30 35 H -5.180236 2.957847 1.772423 0
M V30 36 H -2.896846 2.789238 1.754474 0
M V30 37 H 2.322607 -1.760068 0.016349 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 22
M V30 3 1 1 23
M V30 4 1 1 24
M V30 5 1 2 3
M V30 6 1 2 21
M V30 7 1 3 4
M V30 8 1 3 25
M V30 9 1 4 5
M V30 10 1 4 26
M V30 11 1 5 6
M V30 12 1 5 27
M V30 13 1 6 7
M V30 14 1 6 21
M V30 15 1 7 8
M V30 16 1 7 11
M V30 17 1 8 9
M V30 18 1 8 28
M V30 19 1 9 10
M V30 20 1 9 20
M V30 21 1 10 11
M V30 22 1 10 12
M V30 23 1 12 13
M V30 24 1 12 14
M V30 25 1 13 29
M V30 26 1 13 30
M V30 27 1 13 31
M V30 28 1 14 15
M V30 29 1 14 32
M V30 30 1 15 16
M V30 31 1 15 20
M V30 32 1 16 17
M V30 33 1 16 33
M V30 34 1 17 18
M V30 35 1 17 34
M V30 36 1 18 19
M V30 37 1 18 35
M V30 38 1 19 20
M V30 39 1 19 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -875.784503 | -56.247342 |
fec73468dd6bdd88cc885d2f78f2be54be880883e6ae90bd1746aeb236f40c7a | [H]C1C([H])C([H])C2C(C1[H])C1C(NN(C3C([H])C([H])C([H])C(C([H])([H])[H])C3[H])C1[H])C(N([H])([H])[H])N2[H] | [XYZ]
37
H16 C17 N4
C 5.442 -1.041 -1.349
C 4.521 -0.339 -0.409
C 4.938 0.752 0.361
C 4.077 1.379 1.273
C 2.784 1.006 1.347
C 2.306 0.053 0.462
N 0.901 -0.009 0.381
C -0.038 0.879 0.848
C -1.247 0.460 0.363
C -0.941 -0.864 -0.288
N 0.351 -1.161 -0.217
C -1.933 -1.496 -1.013
N -2.164 -2.933 -1.049
N -3.103 -0.803 -1.211
C -3.378 0.404 -0.654
C -4.630 0.977 -0.914
C -5.176 1.981 -0.099
C -4.524 2.222 1.158
C -3.264 1.755 1.335
C -2.662 0.974 0.394
C 3.205 -0.741 -0.271
H 6.510 -0.882 -1.155
H 5.239 -2.157 -1.306
H 5.193 -0.860 -2.355
H 5.970 1.054 0.209
H 4.232 2.419 1.568
H 2.065 1.605 1.919
H 0.244 1.831 1.247
H -1.325 -3.352 -0.605
H -2.926 -3.146 -0.425
H -2.284 -3.337 -1.950
H -3.789 -1.123 -1.883
H -5.157 0.615 -1.736
H -6.033 2.583 -0.381
H -4.869 3.035 1.931
H -2.731 1.906 2.263
H 2.809 -1.437 -1.010[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
5.4416 -1.0414 -1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5209 -0.3390 -0.4094 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9375 0.7522 0.3605 C 0 0 0 0 0 3 0 0 0 0 0 0
4.0773 1.3786 1.2726 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7839 1.0061 1.3471 C 0 0 0 0 0 3 0 0 0 0 0 0
2.3061 0.0531 0.4620 C 0 0 0 0 0 3 0 0 0 0 0 0
0.9014 -0.0088 0.3805 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0378 0.8792 0.8476 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.2472 0.4600 0.3630 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9410 -0.8637 -0.2876 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3510 -1.1606 -0.2170 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.9333 -1.4959 -1.0126 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.1641 -2.9333 -1.0486 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.1029 -0.8035 -1.2110 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3779 0.4043 -0.6540 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.6302 0.9772 -0.9144 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.1756 1.9809 -0.0987 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.5238 2.2220 1.1584 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.2636 1.7550 1.3350 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6624 0.9742 0.3937 C 0 0 0 0 0 3 0 0 0 0 0 0
3.2051 -0.7406 -0.2713 C 0 0 0 0 0 3 0 0 0 0 0 0
6.5102 -0.8822 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2391 -2.1574 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1934 -0.8601 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9704 1.0542 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2316 2.4189 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0653 1.6048 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2443 1.8306 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3249 -3.3521 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9258 -3.1462 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2838 -3.3371 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7888 -1.1228 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1566 0.6150 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0334 2.5827 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8694 3.0348 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7308 1.9062 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8088 -1.4371 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 22 1 0
1 23 1 0
1 24 1 0
2 3 1 0
2 21 1 0
3 4 1 0
3 25 1 0
4 5 1 0
4 26 1 0
5 6 1 0
5 27 1 0
6 7 1 0
6 21 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 28 1 0
9 10 1 0
9 20 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
13 29 1 0
13 30 1 0
13 31 1 0
14 15 1 0
14 32 1 0
15 16 1 0
15 20 1 0
16 17 1 0
16 33 1 0
17 18 1 0
17 34 1 0
18 19 1 0
18 35 1 0
19 20 1 0
19 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.441623 -1.041353 -1.349327 0
M V30 2 C 4.520927 -0.338987 -0.409375 0 VAL=3
M V30 3 C 4.937542 0.752206 0.360515 0 VAL=3
M V30 4 C 4.077333 1.378612 1.272604 0 VAL=3
M V30 5 C 2.783949 1.006115 1.347057 0 VAL=3
M V30 6 C 2.306077 0.053121 0.461978 0 VAL=3
M V30 7 N 0.901376 -0.008801 0.380522 0
M V30 8 C -0.037806 0.879174 0.847588 0 VAL=3
M V30 9 C -1.247209 0.459971 0.363023 0 VAL=3
M V30 10 C -0.941018 -0.863687 -0.287615 0 VAL=3
M V30 11 N 0.351002 -1.160581 -0.217001 0 VAL=2
M V30 12 C -1.933285 -1.495928 -1.012634 0 VAL=3
M V30 13 N -2.164066 -2.933259 -1.048587 0 VAL=4
M V30 14 N -3.102902 -0.803496 -1.211038 0
M V30 15 C -3.377919 0.404280 -0.654009 0 VAL=3
M V30 16 C -4.630230 0.977159 -0.914441 0 VAL=3
M V30 17 C -5.175613 1.980863 -0.098666 0 VAL=3
M V30 18 C -4.523759 2.221967 1.158363 0 VAL=3
M V30 19 C -3.263551 1.754960 1.335040 0 VAL=3
M V30 20 C -2.662430 0.974169 0.393748 0 VAL=3
M V30 21 C 3.205146 -0.740597 -0.271251 0 VAL=3
M V30 22 H 6.510152 -0.882181 -1.155204 0
M V30 23 H 5.239088 -2.157400 -1.305709 0
M V30 24 H 5.193448 -0.860124 -2.355494 0
M V30 25 H 5.970434 1.054199 0.209154 0
M V30 26 H 4.231552 2.418908 1.567905 0
M V30 27 H 2.065268 1.604752 1.918844 0
M V30 28 H 0.244334 1.830627 1.246732 0
M V30 29 H -1.324903 -3.352139 -0.604670 0
M V30 30 H -2.925757 -3.146227 -0.424910 0
M V30 31 H -2.283818 -3.337066 -1.950422 0
M V30 32 H -3.788760 -1.122845 -1.882679 0
M V30 33 H -5.156645 0.614973 -1.736175 0
M V30 34 H -6.033439 2.582739 -0.380900 0
M V30 35 H -4.869378 3.034806 1.931077 0
M V30 36 H -2.730762 1.906247 2.263244 0
M V30 37 H 2.808837 -1.437077 -1.009913 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 22
M V30 3 1 1 23
M V30 4 1 1 24
M V30 5 1 2 3
M V30 6 1 2 21
M V30 7 1 3 4
M V30 8 1 3 25
M V30 9 1 4 5
M V30 10 1 4 26
M V30 11 1 5 6
M V30 12 1 5 27
M V30 13 1 6 7
M V30 14 1 6 21
M V30 15 1 7 8
M V30 16 1 7 11
M V30 17 1 8 9
M V30 18 1 8 28
M V30 19 1 9 10
M V30 20 1 9 20
M V30 21 1 10 11
M V30 22 1 10 12
M V30 23 1 12 13
M V30 24 1 12 14
M V30 25 1 13 29
M V30 26 1 13 30
M V30 27 1 13 31
M V30 28 1 14 15
M V30 29 1 14 32
M V30 30 1 15 16
M V30 31 1 15 20
M V30 32 1 16 17
M V30 33 1 16 33
M V30 34 1 17 18
M V30 35 1 17 34
M V30 36 1 18 19
M V30 37 1 18 35
M V30 38 1 19 20
M V30 39 1 19 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -875.802413 | -56.26139 |
004c823321cf41cdf86e34ffb076d343f11a90f465d0cd4a19ca4cf99bc475e9 | [H].[H].[H]CC1C([H])C([H])C([H])C(N2NC3C(C4C([H])C([H])C([H])C([H])C4N([H])C3N([H])([H])[H])C2[H])C1[H] | [XYZ]
37
H16 C17 N4
C 5.297 -2.053 -0.191
C 4.485 -0.822 0.173
C 5.050 0.305 0.773
C 4.261 1.441 1.001
C 2.911 1.541 0.652
C 2.314 0.378 0.205
N 0.913 0.333 -0.040
C -0.014 1.180 0.451
C -1.261 0.738 0.078
C -0.919 -0.481 -0.697
N 0.401 -0.695 -0.703
C -1.925 -1.184 -1.248
N -1.566 -2.473 -1.915
N -3.266 -0.984 -1.027
C -3.647 0.170 -0.304
C -5.025 0.316 -0.077
C -5.457 1.353 0.725
C -4.551 2.185 1.392
C -3.193 2.067 1.040
C -2.641 1.013 0.250
C 3.107 -0.772 -0.036
H 5.675 -1.898 -1.364
H 6.224 -2.132 0.522
H 4.505 -2.935 -0.194
H 6.072 0.181 1.077
H 4.838 2.265 1.387
H 2.300 2.441 0.770
H 0.240 2.094 1.000
H -0.502 -2.455 -2.014
H -1.796 -3.314 -1.347
H -2.011 -2.466 -2.856
H -3.957 -1.651 -1.416
H -5.777 -0.300 -0.519
H -6.552 1.461 0.861
H -4.874 2.884 2.141
H -2.491 2.836 1.352
H 2.557 -1.578 -0.546[\XYZ] | [V2000]
ChemNLP 3D
37 38 0 0 0 0 0 0 0 0999 V2000
5.2967 -2.0530 -0.1912 C 0 0 0 0 0 2 0 0 0 0 0 0
4.4847 -0.8219 0.1730 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0502 0.3055 0.7728 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2613 1.4407 1.0005 C 0 0 0 0 0 3 0 0 0 0 0 0
2.9108 1.5406 0.6518 C 0 0 0 0 0 3 0 0 0 0 0 0
2.3143 0.3777 0.2047 C 0 0 0 0 0 3 0 0 0 0 0 0
0.9127 0.3327 -0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0144 1.1801 0.4509 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.2614 0.7380 0.0781 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9193 -0.4806 -0.6968 C 0 0 0 0 0 3 0 0 0 0 0 0
0.4008 -0.6954 -0.7026 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.9249 -1.1838 -1.2477 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.5660 -2.4733 -1.9153 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.2657 -0.9844 -1.0274 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6465 0.1698 -0.3044 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.0249 0.3161 -0.0774 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.4568 1.3526 0.7248 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.5506 2.1850 1.3916 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.1932 2.0666 1.0398 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6410 1.0133 0.2497 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1066 -0.7724 -0.0364 C 0 0 0 0 0 3 0 0 0 0 0 0
5.6747 -1.8982 -1.3640 H 0 0 0 0 0 15 0 0 0 0 0 0
6.2237 -2.1316 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5046 -2.9346 -0.1943 H 0 0 0 0 0 15 0 0 0 0 0 0
6.0724 0.1809 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 2.2651 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3004 2.4414 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2403 2.0937 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5017 -2.4554 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7963 -3.3140 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0108 -2.4661 -2.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9565 -1.6508 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7766 -0.3000 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5524 1.4614 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8736 2.8844 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4906 2.8358 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5566 -1.5780 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 23 1 0
2 3 1 0
2 21 1 0
3 4 1 0
3 25 1 0
4 5 1 0
4 26 1 0
5 6 1 0
5 27 1 0
6 7 1 0
6 21 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 28 1 0
9 10 1 0
9 20 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
13 29 1 0
13 30 1 0
13 31 1 0
14 15 1 0
14 32 1 0
15 16 1 0
15 20 1 0
16 17 1 0
16 33 1 0
17 18 1 0
17 34 1 0
18 19 1 0
18 35 1 0
19 20 1 0
19 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 38 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.296664 -2.053007 -0.191172 0 VAL=2
M V30 2 C 4.484703 -0.821859 0.172957 0 VAL=3
M V30 3 C 5.050163 0.305458 0.772825 0 VAL=3
M V30 4 C 4.261298 1.440671 1.000528 0 VAL=3
M V30 5 C 2.910843 1.540574 0.651801 0 VAL=3
M V30 6 C 2.314304 0.377745 0.204659 0 VAL=3
M V30 7 N 0.912747 0.332718 -0.039638 0
M V30 8 C -0.014416 1.180121 0.450898 0 VAL=3
M V30 9 C -1.261441 0.737970 0.078068 0 VAL=3
M V30 10 C -0.919303 -0.480593 -0.696824 0 VAL=3
M V30 11 N 0.400785 -0.695416 -0.702647 0 VAL=2
M V30 12 C -1.924907 -1.183818 -1.247708 0 VAL=3
M V30 13 N -1.566013 -2.473275 -1.915306 0 VAL=4
M V30 14 N -3.265651 -0.984414 -1.027449 0
M V30 15 C -3.646516 0.169776 -0.304436 0 VAL=3
M V30 16 C -5.024894 0.316128 -0.077390 0 VAL=3
M V30 17 C -5.456774 1.352579 0.724834 0 VAL=3
M V30 18 C -4.550627 2.184986 1.391566 0 VAL=3
M V30 19 C -3.193197 2.066641 1.039774 0 VAL=3
M V30 20 C -2.640974 1.013288 0.249740 0 VAL=3
M V30 21 C 3.106611 -0.772356 -0.036415 0 VAL=3
M V30 22 H 5.674651 -1.898181 -1.363960 0 VAL=-1
M V30 23 H 6.223653 -2.131632 0.522445 0
M V30 24 H 4.504612 -2.934573 -0.194350 0 VAL=-1
M V30 25 H 6.072421 0.180903 1.077437 0
M V30 26 H 4.837843 2.265061 1.387255 0
M V30 27 H 2.300378 2.441378 0.770097 0
M V30 28 H 0.240304 2.093713 1.000219 0
M V30 29 H -0.501674 -2.455399 -2.014049 0
M V30 30 H -1.796306 -3.313957 -1.347172 0
M V30 31 H -2.010794 -2.466090 -2.855595 0
M V30 32 H -3.956517 -1.650759 -1.415851 0
M V30 33 H -5.776625 -0.300026 -0.518507 0
M V30 34 H -6.552445 1.461422 0.861179 0
M V30 35 H -4.873573 2.884364 2.140756 0
M V30 36 H -2.490649 2.835822 1.352064 0
M V30 37 H 2.556586 -1.577959 -0.546147 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 23
M V30 3 1 2 3
M V30 4 1 2 21
M V30 5 1 3 4
M V30 6 1 3 25
M V30 7 1 4 5
M V30 8 1 4 26
M V30 9 1 5 6
M V30 10 1 5 27
M V30 11 1 6 7
M V30 12 1 6 21
M V30 13 1 7 8
M V30 14 1 7 11
M V30 15 1 8 9
M V30 16 1 8 28
M V30 17 1 9 10
M V30 18 1 9 20
M V30 19 1 10 11
M V30 20 1 10 12
M V30 21 1 12 13
M V30 22 1 12 14
M V30 23 1 13 29
M V30 24 1 13 30
M V30 25 1 13 31
M V30 26 1 14 15
M V30 27 1 14 32
M V30 28 1 15 16
M V30 29 1 15 20
M V30 30 1 16 17
M V30 31 1 16 33
M V30 32 1 17 18
M V30 33 1 17 34
M V30 34 1 18 19
M V30 35 1 18 35
M V30 36 1 19 20
M V30 37 1 19 36
M V30 38 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -875.85076 | -56.296923 |
2fee7dbf9e9f28d08a2bd1226c58ca46a15d0ce17c8011a355897b7e4bfd90b2 | [H].[H].[H].[H]C1C([H])C([H])C2C(C1[H])C1C(NN(C3C([H])C([H])C([H])C(C)C3[H])C1[H])C(N([H])([H])[H])N2[H] | [XYZ]
37
H16 C17 N4
C 5.202 -2.083 0.229
C 4.450 -0.828 0.427
C 5.030 0.426 0.781
C 4.215 1.572 0.862
C 2.854 1.570 0.677
C 2.318 0.365 0.187
N 0.952 0.318 -0.173
C 0.003 1.132 0.362
C -1.241 0.705 -0.043
C -0.866 -0.431 -0.844
N 0.468 -0.689 -0.936
C -1.956 -1.262 -1.264
N -1.800 -2.362 -2.307
N -3.272 -1.101 -0.902
C -3.664 0.080 -0.227
C -5.034 0.259 0.164
C -5.391 1.333 0.934
C -4.357 2.248 1.363
C -3.045 2.047 1.038
C -2.635 0.956 0.253
C 3.114 -0.763 0.007
H 5.444 -2.196 -1.214
H 6.327 -1.896 1.023
H 4.593 -3.263 0.582
H 6.110 0.464 0.826
H 4.742 2.541 1.074
H 2.328 2.594 0.620
H 0.158 1.969 0.966
H -0.809 -2.716 -2.105
H -2.516 -3.179 -2.293
H -1.991 -1.765 -3.258
H -3.986 -1.667 -1.324
H -5.878 -0.472 -0.097
H -6.411 1.576 1.260
H -4.526 3.225 1.881
H -2.351 2.721 1.408
H 2.623 -1.732 -0.309[\XYZ] | [V2000]
ChemNLP 3D
37 37 0 0 0 0 0 0 0 0999 V2000
5.2024 -2.0831 0.2290 C 0 0 0 0 0 1 0 0 0 0 0 0
4.4496 -0.8283 0.4267 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0297 0.4262 0.7805 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2155 1.5722 0.8617 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8543 1.5699 0.6772 C 0 0 0 0 0 3 0 0 0 0 0 0
2.3181 0.3653 0.1872 C 0 0 0 0 0 3 0 0 0 0 0 0
0.9521 0.3183 -0.1733 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0027 1.1324 0.3621 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.2410 0.7047 -0.0433 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.8659 -0.4306 -0.8436 C 0 0 0 0 0 3 0 0 0 0 0 0
0.4675 -0.6895 -0.9362 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.9558 -1.2617 -1.2638 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.7999 -2.3623 -2.3069 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.2719 -1.1011 -0.9022 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6638 0.0798 -0.2268 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.0335 0.2591 0.1636 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.3914 1.3326 0.9344 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.3569 2.2478 1.3634 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.0448 2.0471 1.0381 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6350 0.9559 0.2532 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1136 -0.7629 0.0074 C 0 0 0 0 0 3 0 0 0 0 0 0
5.4437 -2.1964 -1.2144 H 0 0 0 0 0 15 0 0 0 0 0 0
6.3271 -1.8961 1.0230 H 0 0 0 0 0 15 0 0 0 0 0 0
4.5928 -3.2627 0.5825 H 0 0 0 0 0 15 0 0 0 0 0 0
6.1098 0.4644 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7421 2.5406 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3279 2.5940 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1579 1.9695 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8094 -2.7160 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5162 -3.1794 -2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9915 -1.7653 -3.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9856 -1.6669 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8777 -0.4721 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4106 1.5761 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5262 3.2253 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3514 2.7210 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6230 -1.7321 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 21 1 0
3 4 1 0
3 25 1 0
4 5 1 0
4 26 1 0
5 6 1 0
5 27 1 0
6 7 1 0
6 21 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 28 1 0
9 10 1 0
9 20 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
13 29 1 0
13 30 1 0
13 31 1 0
14 15 1 0
14 32 1 0
15 16 1 0
15 20 1 0
16 17 1 0
16 33 1 0
17 18 1 0
17 34 1 0
18 19 1 0
18 35 1 0
19 20 1 0
19 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 37 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.202430 -2.083122 0.229044 0 VAL=1
M V30 2 C 4.449583 -0.828264 0.426657 0 VAL=3
M V30 3 C 5.029731 0.426157 0.780502 0 VAL=3
M V30 4 C 4.215462 1.572179 0.861707 0 VAL=3
M V30 5 C 2.854348 1.569855 0.677219 0 VAL=3
M V30 6 C 2.318109 0.365325 0.187162 0 VAL=3
M V30 7 N 0.952053 0.318286 -0.173302 0
M V30 8 C 0.002705 1.132388 0.362099 0 VAL=3
M V30 9 C -1.241002 0.704674 -0.043317 0 VAL=3
M V30 10 C -0.865898 -0.430649 -0.843593 0 VAL=3
M V30 11 N 0.467533 -0.689467 -0.936188 0 VAL=2
M V30 12 C -1.955819 -1.261720 -1.263793 0 VAL=3
M V30 13 N -1.799919 -2.362296 -2.306859 0 VAL=4
M V30 14 N -3.271857 -1.101102 -0.902169 0
M V30 15 C -3.663756 0.079797 -0.226779 0 VAL=3
M V30 16 C -5.033537 0.259137 0.163580 0 VAL=3
M V30 17 C -5.391404 1.332565 0.934403 0 VAL=3
M V30 18 C -4.356865 2.247785 1.363433 0 VAL=3
M V30 19 C -3.044832 2.047119 1.038117 0 VAL=3
M V30 20 C -2.634986 0.955892 0.253151 0 VAL=3
M V30 21 C 3.113625 -0.762865 0.007396 0 VAL=3
M V30 22 H 5.443722 -2.196360 -1.214402 0 VAL=-1
M V30 23 H 6.327060 -1.896124 1.023011 0 VAL=-1
M V30 24 H 4.592840 -3.262707 0.582499 0 VAL=-1
M V30 25 H 6.109795 0.464447 0.825606 0
M V30 26 H 4.742142 2.540618 1.073808 0
M V30 27 H 2.327883 2.593999 0.620467 0
M V30 28 H 0.157938 1.969465 0.966328 0
M V30 29 H -0.809432 -2.716034 -2.104972 0
M V30 30 H -2.516229 -3.179369 -2.293270 0
M V30 31 H -1.991462 -1.765285 -3.257785 0
M V30 32 H -3.985592 -1.666878 -1.323728 0
M V30 33 H -5.877749 -0.472130 -0.096571 0
M V30 34 H -6.410573 1.576066 1.259538 0
M V30 35 H -4.526199 3.225313 1.880763 0
M V30 36 H -2.351354 2.720993 1.408159 0
M V30 37 H 2.622992 -1.732086 -0.309289 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 21
M V30 4 1 3 4
M V30 5 1 3 25
M V30 6 1 4 5
M V30 7 1 4 26
M V30 8 1 5 6
M V30 9 1 5 27
M V30 10 1 6 7
M V30 11 1 6 21
M V30 12 1 7 8
M V30 13 1 7 11
M V30 14 1 8 9
M V30 15 1 8 28
M V30 16 1 9 10
M V30 17 1 9 20
M V30 18 1 10 11
M V30 19 1 10 12
M V30 20 1 12 13
M V30 21 1 12 14
M V30 22 1 13 29
M V30 23 1 13 30
M V30 24 1 13 31
M V30 25 1 14 15
M V30 26 1 14 32
M V30 27 1 15 16
M V30 28 1 15 20
M V30 29 1 16 17
M V30 30 1 16 33
M V30 31 1 17 18
M V30 32 1 17 34
M V30 33 1 18 19
M V30 34 1 18 35
M V30 35 1 19 20
M V30 36 1 19 36
M V30 37 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -875.719084 | -56.170386 |
23acaa697f94cd14fca3afa4f500267390e3349a81db363b688db27b60ce3840 | [H]C1C([H])C([H])C2C(C1[H])C1C(NN(C3C([H])C([H])C([H])C(C([H])([H])[H])C3[H])C1[H])C(N([H])([H])[H])N2[H] | [XYZ]
37
H16 C17 N4
C 5.376 -1.807 -0.441
C 4.480 -0.677 0.021
C 5.055 0.403 0.730
C 4.243 1.440 1.203
C 2.872 1.381 0.983
C 2.282 0.325 0.257
N 0.906 0.260 0.060
C -0.068 1.168 0.395
C -1.286 0.633 0.045
C -0.946 -0.617 -0.591
N 0.413 -0.776 -0.625
C -1.959 -1.343 -1.168
N -1.714 -2.640 -1.887
N -3.230 -0.998 -0.976
C -3.635 0.145 -0.301
C -5.002 0.435 -0.137
C -5.372 1.529 0.611
C -4.447 2.350 1.203
C -3.103 2.073 1.052
C -2.684 0.992 0.303
C 3.094 -0.735 -0.220
H 6.326 -1.345 -0.910
H 5.569 -2.481 0.489
H 4.834 -2.407 -1.294
H 6.087 0.445 0.918
H 4.712 2.267 1.694
H 2.280 2.199 1.373
H 0.165 2.062 0.968
H -0.678 -2.606 -2.164
H -1.890 -3.443 -1.209
H -2.314 -2.835 -2.784
H -3.960 -1.543 -1.431
H -5.730 -0.175 -0.689
H -6.407 1.797 0.726
H -4.733 3.188 1.800
H -2.335 2.683 1.494
H 2.719 -1.554 -0.887[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
5.3765 -1.8071 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4801 -0.6766 0.0214 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0548 0.4034 0.7298 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2432 1.4397 1.2032 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8719 1.3814 0.9834 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2815 0.3249 0.2567 C 0 0 0 0 0 3 0 0 0 0 0 0
0.9064 0.2603 0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0682 1.1679 0.3951 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.2865 0.6334 0.0454 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9460 -0.6167 -0.5909 C 0 0 0 0 0 3 0 0 0 0 0 0
0.4127 -0.7762 -0.6245 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.9586 -1.3435 -1.1678 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.7141 -2.6405 -1.8866 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.2296 -0.9975 -0.9755 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6349 0.1446 -0.3013 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.0019 0.4348 -0.1373 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.3719 1.5291 0.6111 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.4472 2.3501 1.2025 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.1034 2.0729 1.0517 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6839 0.9917 0.3029 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0941 -0.7353 -0.2197 C 0 0 0 0 0 3 0 0 0 0 0 0
6.3261 -1.3455 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5688 -2.4806 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8343 -2.4070 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0868 0.4446 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 2.2669 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2801 2.1987 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1648 2.0620 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6783 -2.6059 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8904 -3.4432 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3137 -2.8349 -2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9598 -1.5427 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7299 -0.1753 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4072 1.7972 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7326 3.1878 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 2.6833 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7187 -1.5545 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 22 1 0
1 23 1 0
1 24 1 0
2 3 1 0
2 21 1 0
3 4 1 0
3 25 1 0
4 5 1 0
4 26 1 0
5 6 1 0
5 27 1 0
6 7 1 0
6 21 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 28 1 0
9 10 1 0
9 20 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
13 29 1 0
13 30 1 0
13 31 1 0
14 15 1 0
14 32 1 0
15 16 1 0
15 20 1 0
16 17 1 0
16 33 1 0
17 18 1 0
17 34 1 0
18 19 1 0
18 35 1 0
19 20 1 0
19 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.376451 -1.807081 -0.440562 0
M V30 2 C 4.480053 -0.676601 0.021375 0 VAL=3
M V30 3 C 5.054769 0.403410 0.729784 0 VAL=3
M V30 4 C 4.243208 1.439680 1.203166 0 VAL=3
M V30 5 C 2.871885 1.381370 0.983438 0 VAL=3
M V30 6 C 2.281549 0.324943 0.256694 0 VAL=3
M V30 7 N 0.906385 0.260287 0.060404 0
M V30 8 C -0.068168 1.167892 0.395076 0 VAL=3
M V30 9 C -1.286476 0.633421 0.045428 0 VAL=3
M V30 10 C -0.946044 -0.616736 -0.590856 0 VAL=3
M V30 11 N 0.412714 -0.776229 -0.624530 0 VAL=2
M V30 12 C -1.958579 -1.343458 -1.167797 0 VAL=3
M V30 13 N -1.714150 -2.640490 -1.886555 0 VAL=4
M V30 14 N -3.229589 -0.997521 -0.975500 0
M V30 15 C -3.634879 0.144560 -0.301288 0 VAL=3
M V30 16 C -5.001933 0.434766 -0.137304 0 VAL=3
M V30 17 C -5.371907 1.529087 0.611096 0 VAL=3
M V30 18 C -4.447218 2.350073 1.202525 0 VAL=3
M V30 19 C -3.103375 2.072939 1.051729 0 VAL=3
M V30 20 C -2.683943 0.991732 0.302922 0 VAL=3
M V30 21 C 3.094109 -0.735254 -0.219713 0 VAL=3
M V30 22 H 6.326135 -1.345473 -0.909672 0
M V30 23 H 5.568836 -2.480558 0.488938 0
M V30 24 H 4.834339 -2.406968 -1.293876 0
M V30 25 H 6.086831 0.444598 0.917844 0
M V30 26 H 4.712481 2.266917 1.693862 0
M V30 27 H 2.280119 2.198697 1.372623 0
M V30 28 H 0.164829 2.062029 0.968247 0
M V30 29 H -0.678314 -2.605850 -2.163889 0
M V30 30 H -1.890381 -3.443213 -1.208922 0
M V30 31 H -2.313730 -2.834884 -2.784388 0
M V30 32 H -3.959780 -1.542661 -1.430670 0
M V30 33 H -5.729910 -0.175303 -0.689165 0
M V30 34 H -6.407242 1.797194 0.726295 0
M V30 35 H -4.732648 3.187758 1.799887 0
M V30 36 H -2.334888 2.683333 1.494219 0
M V30 37 H 2.718738 -1.554491 -0.886769 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 22
M V30 3 1 1 23
M V30 4 1 1 24
M V30 5 1 2 3
M V30 6 1 2 21
M V30 7 1 3 4
M V30 8 1 3 25
M V30 9 1 4 5
M V30 10 1 4 26
M V30 11 1 5 6
M V30 12 1 5 27
M V30 13 1 6 7
M V30 14 1 6 21
M V30 15 1 7 8
M V30 16 1 7 11
M V30 17 1 8 9
M V30 18 1 8 28
M V30 19 1 9 10
M V30 20 1 9 20
M V30 21 1 10 11
M V30 22 1 10 12
M V30 23 1 12 13
M V30 24 1 12 14
M V30 25 1 13 29
M V30 26 1 13 30
M V30 27 1 13 31
M V30 28 1 14 15
M V30 29 1 14 32
M V30 30 1 15 16
M V30 31 1 15 20
M V30 32 1 16 17
M V30 33 1 16 33
M V30 34 1 17 18
M V30 35 1 17 34
M V30 36 1 18 19
M V30 37 1 18 35
M V30 38 1 19 20
M V30 39 1 19 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -875.873218 | -56.316894 |
c3025769ee3752fb9e8de1aa7a41b8e1632e4819726b78a75f93d34dd0edaf19 | [H]C1C([H])C([H])C2C(C1[H])C1C(NN(C3C([H])C([H])C([H])C(C([H])([H])[H])C3[H])C1[H])C(N([H])([H])[H])N2[H] | [XYZ]
37
H16 C17 N4
C 5.376 -1.506 -0.948
C 4.476 -0.573 -0.199
C 5.021 0.384 0.667
C 4.204 1.262 1.369
C 2.829 1.212 1.221
C 2.274 0.260 0.355
N 0.885 0.182 0.181
C -0.054 1.075 0.601
C -1.284 0.594 0.201
C -0.961 -0.634 -0.473
N 0.369 -0.852 -0.467
C -1.953 -1.417 -1.016
N -1.620 -2.674 -1.697
N -3.236 -1.042 -0.925
C -3.623 0.135 -0.293
C -4.985 0.459 -0.243
C -5.382 1.622 0.381
C -4.435 2.477 0.963
C -3.093 2.170 0.921
C -2.650 0.993 0.293
C 3.098 -0.630 -0.348
H 4.804 -2.203 -1.559
H 6.046 -0.938 -1.595
H 5.992 -2.072 -0.250
H 6.097 0.439 0.792
H 4.642 1.990 2.040
H 2.200 1.889 1.784
H 0.207 1.975 1.129
H -0.602 -2.775 -1.651
H -2.051 -3.479 -1.238
H -1.904 -2.660 -2.678
H -3.976 -1.611 -1.319
H -5.710 -0.208 -0.695
H -6.435 1.877 0.423
H -4.766 3.387 1.449
H -2.362 2.832 1.370
H 2.645 -1.352 -1.016[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
5.3755 -1.5061 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4756 -0.5729 -0.1988 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0210 0.3839 0.6673 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2036 1.2617 1.3686 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8290 1.2122 1.2211 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2740 0.2602 0.3553 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8854 0.1822 0.1814 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0544 1.0753 0.6006 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.2836 0.5940 0.2012 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9610 -0.6342 -0.4732 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3687 -0.8516 -0.4667 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.9526 -1.4169 -1.0158 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.6203 -2.6744 -1.6973 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.2358 -1.0420 -0.9246 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6230 0.1353 -0.2929 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.9852 0.4587 -0.2427 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.3822 1.6216 0.3813 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.4354 2.4765 0.9627 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.0930 2.1700 0.9206 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6500 0.9933 0.2929 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0978 -0.6298 -0.3476 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8038 -2.2027 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0459 -0.9382 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9924 -2.0724 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0966 0.4386 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6425 1.9904 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1997 1.8889 1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2075 1.9752 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6020 -2.7748 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0505 -3.4787 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -2.6599 -2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9763 -1.6113 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7104 -0.2082 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4346 1.8766 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7662 3.3866 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3623 2.8316 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6452 -1.3521 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 22 1 0
1 23 1 0
1 24 1 0
2 3 1 0
2 21 1 0
3 4 1 0
3 25 1 0
4 5 1 0
4 26 1 0
5 6 1 0
5 27 1 0
6 7 1 0
6 21 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 28 1 0
9 10 1 0
9 20 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
13 29 1 0
13 30 1 0
13 31 1 0
14 15 1 0
14 32 1 0
15 16 1 0
15 20 1 0
16 17 1 0
16 33 1 0
17 18 1 0
17 34 1 0
18 19 1 0
18 35 1 0
19 20 1 0
19 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.375514 -1.506104 -0.948451 0
M V30 2 C 4.475560 -0.572865 -0.198813 0 VAL=3
M V30 3 C 5.021009 0.383909 0.667288 0 VAL=3
M V30 4 C 4.203649 1.261734 1.368577 0 VAL=3
M V30 5 C 2.829046 1.212235 1.221144 0 VAL=3
M V30 6 C 2.274034 0.260241 0.355322 0 VAL=3
M V30 7 N 0.885414 0.182228 0.181398 0
M V30 8 C -0.054407 1.075340 0.600564 0 VAL=3
M V30 9 C -1.283609 0.593980 0.201155 0 VAL=3
M V30 10 C -0.961042 -0.634240 -0.473156 0 VAL=3
M V30 11 N 0.368741 -0.851605 -0.466742 0 VAL=2
M V30 12 C -1.952581 -1.416897 -1.015822 0 VAL=3
M V30 13 N -1.620307 -2.674400 -1.697256 0 VAL=4
M V30 14 N -3.235841 -1.042000 -0.924591 0
M V30 15 C -3.622994 0.135296 -0.292903 0 VAL=3
M V30 16 C -4.985178 0.458728 -0.242710 0 VAL=3
M V30 17 C -5.382234 1.621566 0.381270 0 VAL=3
M V30 18 C -4.435387 2.476549 0.962728 0 VAL=3
M V30 19 C -3.092979 2.169995 0.920618 0 VAL=3
M V30 20 C -2.650012 0.993333 0.292851 0 VAL=3
M V30 21 C 3.097828 -0.629845 -0.347646 0 VAL=3
M V30 22 H 4.803779 -2.202660 -1.559487 0
M V30 23 H 6.045867 -0.938242 -1.595146 0
M V30 24 H 5.992446 -2.072392 -0.249607 0
M V30 25 H 6.096556 0.438621 0.791965 0
M V30 26 H 4.642477 1.990416 2.039787 0
M V30 27 H 2.199701 1.888929 1.784253 0
M V30 28 H 0.207456 1.975237 1.129328 0
M V30 29 H -0.602038 -2.774846 -1.650801 0
M V30 30 H -2.050518 -3.478723 -1.237998 0
M V30 31 H -1.904334 -2.659934 -2.678101 0
M V30 32 H -3.976284 -1.611264 -1.319179 0
M V30 33 H -5.710391 -0.208173 -0.694977 0
M V30 34 H -6.434623 1.876610 0.422634 0
M V30 35 H -4.766212 3.386611 1.449303 0
M V30 36 H -2.362298 2.831571 1.370327 0
M V30 37 H 2.645176 -1.352116 -1.016393 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 22
M V30 3 1 1 23
M V30 4 1 1 24
M V30 5 1 2 3
M V30 6 1 2 21
M V30 7 1 3 4
M V30 8 1 3 25
M V30 9 1 4 5
M V30 10 1 4 26
M V30 11 1 5 6
M V30 12 1 5 27
M V30 13 1 6 7
M V30 14 1 6 21
M V30 15 1 7 8
M V30 16 1 7 11
M V30 17 1 8 9
M V30 18 1 8 28
M V30 19 1 9 10
M V30 20 1 9 20
M V30 21 1 10 11
M V30 22 1 10 12
M V30 23 1 12 13
M V30 24 1 12 14
M V30 25 1 13 29
M V30 26 1 13 30
M V30 27 1 13 31
M V30 28 1 14 15
M V30 29 1 14 32
M V30 30 1 15 16
M V30 31 1 15 20
M V30 32 1 16 17
M V30 33 1 16 33
M V30 34 1 17 18
M V30 35 1 17 34
M V30 36 1 18 19
M V30 37 1 18 35
M V30 38 1 19 20
M V30 39 1 19 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -875.910852 | -56.349639 |
83a1fedc810a11826b7c5f42ea2459e79d61b9d93bb16124380d7284b79d70f7 | [H]C1C([H])C([H])C2C(C1[H])C1C(NN(C3C([H])C([H])C([H])C(C([H])([H])[H])C3[H])C1[H])C(N([H])([H])[H])N2[H] | [XYZ]
37
H16 C17 N4
C 5.092 -1.714 -1.013
C 4.342 -0.782 -0.163
C 4.937 0.065 0.803
C 4.211 0.977 1.620
C 2.751 1.157 1.307
C 2.289 0.355 0.309
N 0.935 0.565 -0.019
C -0.035 1.494 0.293
C -1.275 0.897 -0.052
C -0.789 -0.386 -0.563
N 0.468 -0.601 -0.393
C -1.794 -1.299 -1.034
N -1.335 -2.751 -1.377
N -3.078 -0.999 -0.936
C -3.622 0.211 -0.424
C -5.020 0.328 -0.263
C -5.508 1.300 0.604
C -4.521 2.082 1.237
C -3.195 2.148 0.850
C -2.680 1.174 0.061
C 3.011 -0.659 -0.438
H 6.059 -1.883 -0.604
H 4.515 -2.607 -1.243
H 5.237 -1.370 -2.043
H 5.917 -0.397 0.838
H 4.686 1.633 2.379
H 2.307 1.951 1.978
H 0.297 2.435 0.781
H -0.359 -2.776 -1.246
H -1.773 -3.419 -0.702
H -1.521 -3.120 -2.346
H -3.654 -1.417 -1.663
H -5.867 -0.236 -0.686
H -6.528 1.403 0.883
H -4.733 2.988 1.925
H -2.599 2.919 1.378
H 2.516 -0.970 -1.380[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
5.0917 -1.7144 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3420 -0.7822 -0.1633 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9368 0.0649 0.8030 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2110 0.9771 1.6204 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7510 1.1573 1.3072 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2885 0.3549 0.3089 C 0 0 0 0 0 3 0 0 0 0 0 0
0.9346 0.5647 -0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0351 1.4941 0.2935 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.2750 0.8970 -0.0524 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.7887 -0.3864 -0.5633 C 0 0 0 0 0 3 0 0 0 0 0 0
0.4683 -0.6013 -0.3931 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.7939 -1.2987 -1.0341 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.3351 -2.7511 -1.3766 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.0780 -0.9990 -0.9359 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6224 0.2111 -0.4241 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.0203 0.3281 -0.2629 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.5083 1.3003 0.6037 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.5209 2.0821 1.2369 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.1946 2.1483 0.8499 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6798 1.1743 0.0610 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0115 -0.6595 -0.4382 C 0 0 0 0 0 3 0 0 0 0 0 0
6.0595 -1.8832 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5150 -2.6071 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2375 -1.3702 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9166 -0.3973 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6858 1.6328 2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3066 1.9507 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2972 2.4348 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3588 -2.7759 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7733 -3.4193 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5206 -3.1199 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6539 -1.4169 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8672 -0.2358 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5283 1.4032 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7334 2.9879 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5994 2.9187 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5157 -0.9695 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 22 1 0
1 23 1 0
1 24 1 0
2 3 1 0
2 21 1 0
3 4 1 0
3 25 1 0
4 5 1 0
4 26 1 0
5 6 1 0
5 27 1 0
6 7 1 0
6 21 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 28 1 0
9 10 1 0
9 20 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
13 29 1 0
13 30 1 0
13 31 1 0
14 15 1 0
14 32 1 0
15 16 1 0
15 20 1 0
16 17 1 0
16 33 1 0
17 18 1 0
17 34 1 0
18 19 1 0
18 35 1 0
19 20 1 0
19 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.091678 -1.714437 -1.013341 0
M V30 2 C 4.342046 -0.782213 -0.163300 0 VAL=3
M V30 3 C 4.936824 0.064924 0.802981 0 VAL=3
M V30 4 C 4.211007 0.977133 1.620418 0 VAL=3
M V30 5 C 2.751020 1.157324 1.307193 0 VAL=3
M V30 6 C 2.288500 0.354900 0.308908 0 VAL=3
M V30 7 N 0.934628 0.564736 -0.018817 0
M V30 8 C -0.035114 1.494139 0.293482 0 VAL=3
M V30 9 C -1.275029 0.896985 -0.052401 0 VAL=3
M V30 10 C -0.788746 -0.386415 -0.563270 0 VAL=3
M V30 11 N 0.468332 -0.601276 -0.393068 0 VAL=2
M V30 12 C -1.793890 -1.298656 -1.034114 0 VAL=3
M V30 13 N -1.335091 -2.751080 -1.376623 0 VAL=4
M V30 14 N -3.077961 -0.998987 -0.935909 0
M V30 15 C -3.622425 0.211132 -0.424149 0 VAL=3
M V30 16 C -5.020254 0.328110 -0.262914 0 VAL=3
M V30 17 C -5.508263 1.300282 0.603692 0 VAL=3
M V30 18 C -4.520934 2.082054 1.236910 0 VAL=3
M V30 19 C -3.194573 2.148337 0.849871 0 VAL=3
M V30 20 C -2.679849 1.174258 0.061002 0 VAL=3
M V30 21 C 3.011459 -0.659463 -0.438158 0 VAL=3
M V30 22 H 6.059486 -1.883180 -0.604389 0
M V30 23 H 4.515021 -2.607073 -1.243404 0
M V30 24 H 5.237455 -1.370199 -2.042592 0
M V30 25 H 5.916643 -0.397261 0.838486 0
M V30 26 H 4.685809 1.632835 2.379325 0
M V30 27 H 2.306565 1.950692 1.977641 0
M V30 28 H 0.297223 2.434768 0.780791 0
M V30 29 H -0.358784 -2.775882 -1.245804 0
M V30 30 H -1.773321 -3.419273 -0.701615 0
M V30 31 H -1.520636 -3.119909 -2.345679 0
M V30 32 H -3.653944 -1.416934 -1.662927 0
M V30 33 H -5.867225 -0.235778 -0.685692 0
M V30 34 H -6.528313 1.403239 0.882690 0
M V30 35 H -4.733353 2.987905 1.924935 0
M V30 36 H -2.599368 2.918744 1.377523 0
M V30 37 H 2.515699 -0.969519 -1.379522 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 22
M V30 3 1 1 23
M V30 4 1 1 24
M V30 5 1 2 3
M V30 6 1 2 21
M V30 7 1 3 4
M V30 8 1 3 25
M V30 9 1 4 5
M V30 10 1 4 26
M V30 11 1 5 6
M V30 12 1 5 27
M V30 13 1 6 7
M V30 14 1 6 21
M V30 15 1 7 8
M V30 16 1 7 11
M V30 17 1 8 9
M V30 18 1 8 28
M V30 19 1 9 10
M V30 20 1 9 20
M V30 21 1 10 11
M V30 22 1 10 12
M V30 23 1 12 13
M V30 24 1 12 14
M V30 25 1 13 29
M V30 26 1 13 30
M V30 27 1 13 31
M V30 28 1 14 15
M V30 29 1 14 32
M V30 30 1 15 16
M V30 31 1 15 20
M V30 32 1 16 17
M V30 33 1 16 33
M V30 34 1 17 18
M V30 35 1 17 34
M V30 36 1 18 19
M V30 37 1 18 35
M V30 38 1 19 20
M V30 39 1 19 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -875.780373 | -56.233979 |
b6208505abed37f24b2031724f6e9a53c4624ceb459e67e8f0933c029f12e206 | [H].[H]C1CC(C([H])([H])[H])C([H])C(N2NC3C(C4C([H])C([H])C([H])C([H])C4N([H])C3N([H])([H])[H])C2[H])C1[H] | [XYZ]
37
H16 C17 N4
C 5.321 -1.764 -0.586
C 4.487 -0.596 -0.087
C 4.969 0.667 0.321
C 4.070 1.599 0.724
C 2.752 1.288 1.003
C 2.268 0.174 0.434
N 0.873 0.061 0.435
C -0.133 0.942 0.956
C -1.312 0.420 0.439
C -0.930 -0.651 -0.470
N 0.371 -0.903 -0.355
C -1.962 -1.316 -1.137
N -1.567 -2.504 -2.049
N -3.235 -0.997 -1.087
C -3.523 0.251 -0.431
C -4.897 0.643 -0.475
C -5.289 1.740 0.297
C -4.388 2.353 1.160
C -3.049 2.047 1.079
C -2.662 0.930 0.402
C 3.106 -0.857 -0.015
H 6.025 -2.021 0.147
H 4.686 -2.683 -0.768
H 5.875 -1.570 -1.458
H 6.128 0.901 0.430
H 4.464 2.526 1.076
H 2.230 2.056 1.534
H 0.016 1.671 1.734
H -1.964 -3.398 -1.767
H -1.860 -2.394 -3.070
H -0.591 -2.602 -2.109
H -3.961 -1.491 -1.542
H -5.593 0.034 -1.012
H -6.350 1.828 0.672
H -4.814 3.098 1.834
H -2.273 2.369 1.790
H 2.536 -1.698 -0.367[\XYZ] | [V2000]
ChemNLP 3D
37 39 0 0 0 0 0 0 0 0999 V2000
5.3210 -1.7644 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4868 -0.5961 -0.0868 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9687 0.6665 0.3206 C 0 0 0 0 0 2 0 0 0 0 0 0
4.0699 1.5995 0.7238 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7523 1.2881 1.0034 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2684 0.1741 0.4344 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8732 0.0612 0.4350 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1326 0.9423 0.9559 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.3120 0.4198 0.4395 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9300 -0.6506 -0.4704 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3710 -0.9029 -0.3547 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.9624 -1.3159 -1.1368 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.5673 -2.5040 -2.0493 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.2348 -0.9968 -1.0874 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5233 0.2507 -0.4307 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.8968 0.6434 -0.4749 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.2894 1.7403 0.2966 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.3884 2.3535 1.1600 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.0490 2.0470 1.0788 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6615 0.9304 0.4017 C 0 0 0 0 0 3 0 0 0 0 0 0
3.1060 -0.8571 -0.0150 C 0 0 0 0 0 3 0 0 0 0 0 0
6.0247 -2.0212 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 -2.6829 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8746 -1.5700 -1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1280 0.9010 0.4305 H 0 0 0 0 0 15 0 0 0 0 0 0
4.4643 2.5261 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2302 2.0558 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0155 1.6712 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9639 -3.3981 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8600 -2.3940 -3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5908 -2.6021 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 -1.4907 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5927 0.0343 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3497 1.8276 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8137 3.0975 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2734 2.3687 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5361 -1.6979 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 22 1 0
1 23 1 0
1 24 1 0
2 3 1 0
2 21 1 0
3 4 1 0
4 5 1 0
4 26 1 0
5 6 1 0
5 27 1 0
6 7 1 0
6 21 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 28 1 0
9 10 1 0
9 20 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
13 29 1 0
13 30 1 0
13 31 1 0
14 15 1 0
14 32 1 0
15 16 1 0
15 20 1 0
16 17 1 0
16 33 1 0
17 18 1 0
17 34 1 0
18 19 1 0
18 35 1 0
19 20 1 0
19 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 39 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.321039 -1.764425 -0.585834 0
M V30 2 C 4.486819 -0.596101 -0.086819 0 VAL=3
M V30 3 C 4.968712 0.666515 0.320636 0 VAL=2
M V30 4 C 4.069922 1.599464 0.723813 0 VAL=3
M V30 5 C 2.752262 1.288144 1.003387 0 VAL=3
M V30 6 C 2.268372 0.174083 0.434439 0 VAL=3
M V30 7 N 0.873153 0.061217 0.434998 0
M V30 8 C -0.132611 0.942308 0.955941 0 VAL=3
M V30 9 C -1.311991 0.419842 0.439490 0 VAL=3
M V30 10 C -0.930004 -0.650587 -0.470412 0 VAL=3
M V30 11 N 0.371035 -0.902923 -0.354674 0 VAL=2
M V30 12 C -1.962407 -1.315947 -1.136768 0 VAL=3
M V30 13 N -1.567338 -2.503984 -2.049266 0 VAL=4
M V30 14 N -3.234761 -0.996818 -1.087397 0
M V30 15 C -3.523298 0.250688 -0.430664 0 VAL=3
M V30 16 C -4.896795 0.643418 -0.474923 0 VAL=3
M V30 17 C -5.289393 1.740275 0.296581 0 VAL=3
M V30 18 C -4.388373 2.353493 1.159983 0 VAL=3
M V30 19 C -3.049038 2.046951 1.078831 0 VAL=3
M V30 20 C -2.661521 0.930414 0.401720 0 VAL=3
M V30 21 C 3.105987 -0.857087 -0.015010 0 VAL=3
M V30 22 H 6.024733 -2.021220 0.146663 0
M V30 23 H 4.686346 -2.682853 -0.767924 0
M V30 24 H 5.874586 -1.569988 -1.457584 0
M V30 25 H 6.127961 0.901033 0.430485 0 VAL=-1
M V30 26 H 4.464299 2.526094 1.075707 0
M V30 27 H 2.230181 2.055751 1.533507 0
M V30 28 H 0.015519 1.671193 1.733507 0
M V30 29 H -1.963855 -3.398057 -1.766626 0
M V30 30 H -1.860006 -2.393999 -3.070211 0
M V30 31 H -0.590782 -2.602106 -2.109314 0
M V30 32 H -3.961374 -1.490703 -1.541843 0
M V30 33 H -5.592749 0.034285 -1.011951 0
M V30 34 H -6.349673 1.827646 0.672329 0
M V30 35 H -4.813720 3.097548 1.833942 0
M V30 36 H -2.273424 2.368664 1.790051 0
M V30 37 H 2.536144 -1.697860 -0.367082 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 22
M V30 3 1 1 23
M V30 4 1 1 24
M V30 5 1 2 3
M V30 6 1 2 21
M V30 7 1 3 4
M V30 8 1 4 5
M V30 9 1 4 26
M V30 10 1 5 6
M V30 11 1 5 27
M V30 12 1 6 7
M V30 13 1 6 21
M V30 14 1 7 8
M V30 15 1 7 11
M V30 16 1 8 9
M V30 17 1 8 28
M V30 18 1 9 10
M V30 19 1 9 20
M V30 20 1 10 11
M V30 21 1 10 12
M V30 22 1 12 13
M V30 23 1 12 14
M V30 24 1 13 29
M V30 25 1 13 30
M V30 26 1 13 31
M V30 27 1 14 15
M V30 28 1 14 32
M V30 29 1 15 16
M V30 30 1 15 20
M V30 31 1 16 17
M V30 32 1 16 33
M V30 33 1 17 18
M V30 34 1 17 34
M V30 35 1 18 19
M V30 36 1 18 35
M V30 37 1 19 20
M V30 38 1 19 36
M V30 39 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -875.819744 | -56.271787 |
fc6b5659a3acebb551b5e20938fc3ae2f2f4df68288aa37a245959c1210a9c11 | [H]C1C([H])C([H])C2C(C1[H])C1C(NN(C3C([H])C([H])C([H])C(C([H])([H])[H])C3[H])C1[H])C(N([H])([H])[H])N2[H] | [XYZ]
37
H16 C17 N4
C 5.255 -0.727 -1.646
C 4.372 -0.381 -0.518
C 4.890 -0.142 0.751
C 4.275 0.559 1.758
C 2.896 0.730 1.679
C 2.262 0.344 0.489
N 0.866 0.321 0.285
C -0.002 1.314 0.420
C -1.290 0.795 0.078
C -0.955 -0.610 -0.353
N 0.308 -0.877 -0.158
C -1.890 -1.533 -0.929
N -1.530 -2.913 -1.026
N -3.185 -1.196 -0.929
C -3.595 0.077 -0.340
C -4.984 0.323 -0.267
C -5.265 1.540 0.293
C -4.417 2.602 0.642
C -3.084 2.402 0.572
C -2.653 1.096 0.119
C 2.994 -0.233 -0.578
H 6.227 -0.260 -1.421
H 5.277 -1.818 -1.809
H 4.816 -0.300 -2.538
H 6.009 -0.201 0.915
H 4.812 0.729 2.756
H 2.407 1.152 2.564
H 0.402 2.230 0.817
H -0.530 -3.073 -1.006
H -1.913 -3.277 -0.163
H -1.924 -3.421 -1.853
H -4.003 -1.761 -1.125
H -5.821 -0.251 -0.642
H -6.308 1.693 0.516
H -4.872 3.640 0.871
H -2.397 3.219 0.796
H 2.345 -0.580 -1.414[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
5.2550 -0.7273 -1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3721 -0.3813 -0.5181 C 0 0 0 0 0 3 0 0 0 0 0 0
4.8900 -0.1424 0.7507 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2752 0.5586 1.7582 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8959 0.7305 1.6788 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2617 0.3436 0.4890 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8662 0.3206 0.2850 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0016 1.3140 0.4203 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.2903 0.7948 0.0778 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9555 -0.6099 -0.3525 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3083 -0.8765 -0.1578 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.8899 -1.5334 -0.9294 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.5297 -2.9125 -1.0259 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.1854 -1.1961 -0.9289 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5946 0.0765 -0.3397 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.9838 0.3232 -0.2672 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.2646 1.5402 0.2931 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.4170 2.6021 0.6421 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.0838 2.4021 0.5717 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6534 1.0964 0.1194 C 0 0 0 0 0 3 0 0 0 0 0 0
2.9942 -0.2326 -0.5784 C 0 0 0 0 0 3 0 0 0 0 0 0
6.2273 -0.2602 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2773 -1.8182 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8163 -0.2997 -2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0087 -0.2011 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8119 0.7289 2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4065 1.1523 2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4020 2.2297 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5295 -3.0734 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9134 -3.2769 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9235 -3.4210 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0030 -1.7614 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8213 -0.2506 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3082 1.6934 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8718 3.6402 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3970 3.2186 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3448 -0.5804 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 22 1 0
1 23 1 0
1 24 1 0
2 3 1 0
2 21 1 0
3 4 1 0
3 25 1 0
4 5 1 0
4 26 1 0
5 6 1 0
5 27 1 0
6 7 1 0
6 21 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 28 1 0
9 10 1 0
9 20 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
13 29 1 0
13 30 1 0
13 31 1 0
14 15 1 0
14 32 1 0
15 16 1 0
15 20 1 0
16 17 1 0
16 33 1 0
17 18 1 0
17 34 1 0
18 19 1 0
18 35 1 0
19 20 1 0
19 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.254957 -0.727321 -1.646099 0
M V30 2 C 4.372111 -0.381311 -0.518086 0 VAL=3
M V30 3 C 4.889962 -0.142367 0.750664 0 VAL=3
M V30 4 C 4.275210 0.558642 1.758194 0 VAL=3
M V30 5 C 2.895918 0.730469 1.678779 0 VAL=3
M V30 6 C 2.261712 0.343578 0.488972 0 VAL=3
M V30 7 N 0.866231 0.320637 0.285043 0
M V30 8 C -0.001646 1.314008 0.420262 0 VAL=3
M V30 9 C -1.290252 0.794779 0.077835 0 VAL=3
M V30 10 C -0.955462 -0.609852 -0.352505 0 VAL=3
M V30 11 N 0.308318 -0.876521 -0.157798 0 VAL=2
M V30 12 C -1.889860 -1.533449 -0.929437 0 VAL=3
M V30 13 N -1.529654 -2.912507 -1.025899 0 VAL=4
M V30 14 N -3.185357 -1.196118 -0.928933 0
M V30 15 C -3.594642 0.076539 -0.339667 0 VAL=3
M V30 16 C -4.983837 0.323243 -0.267232 0 VAL=3
M V30 17 C -5.264631 1.540179 0.293089 0 VAL=3
M V30 18 C -4.416975 2.602078 0.642124 0 VAL=3
M V30 19 C -3.083806 2.402073 0.571722 0 VAL=3
M V30 20 C -2.653374 1.096428 0.119415 0 VAL=3
M V30 21 C 2.994205 -0.232624 -0.578370 0 VAL=3
M V30 22 H 6.227319 -0.260227 -1.421461 0
M V30 23 H 5.277331 -1.818198 -1.809038 0
M V30 24 H 4.816349 -0.299726 -2.538343 0
M V30 25 H 6.008693 -0.201144 0.915042 0
M V30 26 H 4.811912 0.728882 2.756498 0
M V30 27 H 2.406544 1.152283 2.564173 0
M V30 28 H 0.401996 2.229696 0.817306 0
M V30 29 H -0.529520 -3.073360 -1.005814 0
M V30 30 H -1.913393 -3.276871 -0.162838 0
M V30 31 H -1.923534 -3.420952 -1.853257 0
M V30 32 H -4.002963 -1.761417 -1.125341 0
M V30 33 H -5.821250 -0.250560 -0.642203 0
M V30 34 H -6.308192 1.693450 0.516374 0
M V30 35 H -4.871807 3.640170 0.870807 0
M V30 36 H -2.396951 3.218623 0.796450 0
M V30 37 H 2.344763 -0.580404 -1.414327 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 22
M V30 3 1 1 23
M V30 4 1 1 24
M V30 5 1 2 3
M V30 6 1 2 21
M V30 7 1 3 4
M V30 8 1 3 25
M V30 9 1 4 5
M V30 10 1 4 26
M V30 11 1 5 6
M V30 12 1 5 27
M V30 13 1 6 7
M V30 14 1 6 21
M V30 15 1 7 8
M V30 16 1 7 11
M V30 17 1 8 9
M V30 18 1 8 28
M V30 19 1 9 10
M V30 20 1 9 20
M V30 21 1 10 11
M V30 22 1 10 12
M V30 23 1 12 13
M V30 24 1 12 14
M V30 25 1 13 29
M V30 26 1 13 30
M V30 27 1 13 31
M V30 28 1 14 15
M V30 29 1 14 32
M V30 30 1 15 16
M V30 31 1 15 20
M V30 32 1 16 17
M V30 33 1 16 33
M V30 34 1 17 18
M V30 35 1 17 34
M V30 36 1 18 19
M V30 37 1 18 35
M V30 38 1 19 20
M V30 39 1 19 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -875.826516 | -56.27501 |
438fc0a839dd6dcdbb0ac0a1580e6eae6421e1a66ec52c78f71ef8482d4c4328 | [H].[H].[H].[H]C1C([H])C([H])C2C(C1[H])C1C(NN(C3C([H])C([H])C([H])C(C)C3[H])C1[H])C(N([H])([H])[H])N2[H] | [XYZ]
37
H16 C17 N4
C 5.310 -1.564 -1.006
C 4.439 -0.598 -0.229
C 4.964 0.280 0.731
C 4.179 1.182 1.382
C 2.784 1.201 1.269
C 2.262 0.324 0.309
N 0.889 0.318 0.087
C -0.061 1.173 0.624
C -1.271 0.603 0.273
C -0.982 -0.624 -0.408
N 0.399 -0.774 -0.496
C -1.905 -1.437 -0.973
N -1.511 -2.650 -1.624
N -3.211 -1.126 -0.873
C -3.615 0.109 -0.259
C -4.960 0.447 -0.273
C -5.389 1.627 0.323
C -4.445 2.454 0.965
C -3.106 2.158 0.913
C -2.626 0.987 0.261
C 3.082 -0.572 -0.438
H 4.725 -1.887 -2.082
H 6.394 -0.934 -1.149
H 5.444 -2.637 -0.254
H 6.073 0.216 0.855
H 4.587 1.786 2.185
H 2.164 1.828 1.871
H 0.208 2.098 1.070
H -0.469 -2.548 -1.859
H -1.729 -3.520 -1.108
H -2.067 -2.747 -2.535
H -3.952 -1.751 -1.131
H -5.638 -0.197 -0.888
H -6.409 1.909 0.274
H -4.830 3.288 1.513
H -2.320 2.798 1.357
H 2.622 -1.169 -1.267[\XYZ] | [V2000]
ChemNLP 3D
37 37 0 0 0 0 0 0 0 0999 V2000
5.3105 -1.5640 -1.0064 C 0 0 0 0 0 1 0 0 0 0 0 0
4.4388 -0.5981 -0.2286 C 0 0 0 0 0 3 0 0 0 0 0 0
4.9645 0.2802 0.7307 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1786 1.1823 1.3816 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7843 1.2012 1.2689 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2622 0.3239 0.3093 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8894 0.3180 0.0869 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 1.1734 0.6240 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.2707 0.6030 0.2727 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9818 -0.6235 -0.4076 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3991 -0.7741 -0.4965 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.9051 -1.4373 -0.9732 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.5108 -2.6501 -1.6245 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.2110 -1.1261 -0.8735 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6151 0.1087 -0.2585 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.9599 0.4465 -0.2732 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.3888 1.6272 0.3230 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.4453 2.4544 0.9649 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.1056 2.1582 0.9125 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6261 0.9873 0.2609 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0817 -0.5723 -0.4376 C 0 0 0 0 0 3 0 0 0 0 0 0
4.7246 -1.8875 -2.0815 H 0 0 0 0 0 15 0 0 0 0 0 0
6.3942 -0.9341 -1.1492 H 0 0 0 0 0 15 0 0 0 0 0 0
5.4439 -2.6373 -0.2536 H 0 0 0 0 0 15 0 0 0 0 0 0
6.0731 0.2162 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5874 1.7857 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1644 1.8277 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2078 2.0978 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 -2.5476 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7289 -3.5199 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0674 -2.7466 -2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9516 -1.7514 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6383 -0.1967 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4087 1.9087 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8297 3.2883 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 2.7976 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6218 -1.1686 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 21 1 0
3 4 1 0
3 25 1 0
4 5 1 0
4 26 1 0
5 6 1 0
5 27 1 0
6 7 1 0
6 21 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 28 1 0
9 10 1 0
9 20 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
13 29 1 0
13 30 1 0
13 31 1 0
14 15 1 0
14 32 1 0
15 16 1 0
15 20 1 0
16 17 1 0
16 33 1 0
17 18 1 0
17 34 1 0
18 19 1 0
18 35 1 0
19 20 1 0
19 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 37 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.310497 -1.564043 -1.006351 0 VAL=1
M V30 2 C 4.438825 -0.598064 -0.228606 0 VAL=3
M V30 3 C 4.964481 0.280168 0.730746 0 VAL=3
M V30 4 C 4.178553 1.182268 1.381615 0 VAL=3
M V30 5 C 2.784270 1.201243 1.268938 0 VAL=3
M V30 6 C 2.262249 0.323864 0.309292 0 VAL=3
M V30 7 N 0.889429 0.317977 0.086923 0
M V30 8 C -0.060855 1.173353 0.623982 0 VAL=3
M V30 9 C -1.270672 0.602956 0.272650 0 VAL=3
M V30 10 C -0.981832 -0.623525 -0.407554 0 VAL=3
M V30 11 N 0.399125 -0.774150 -0.496452 0 VAL=2
M V30 12 C -1.905082 -1.437316 -0.973232 0 VAL=3
M V30 13 N -1.510844 -2.650146 -1.624495 0 VAL=4
M V30 14 N -3.210977 -1.126099 -0.873469 0
M V30 15 C -3.615106 0.108696 -0.258503 0 VAL=3
M V30 16 C -4.959862 0.446534 -0.273209 0 VAL=3
M V30 17 C -5.388800 1.627233 0.322977 0 VAL=3
M V30 18 C -4.445293 2.454372 0.964863 0 VAL=3
M V30 19 C -3.105598 2.158158 0.912535 0 VAL=3
M V30 20 C -2.626109 0.987259 0.260946 0 VAL=3
M V30 21 C 3.081731 -0.572284 -0.437551 0 VAL=3
M V30 22 H 4.724631 -1.887492 -2.081518 0 VAL=-1
M V30 23 H 6.394230 -0.934055 -1.149180 0 VAL=-1
M V30 24 H 5.443895 -2.637276 -0.253648 0 VAL=-1
M V30 25 H 6.073126 0.216165 0.855034 0
M V30 26 H 4.587360 1.785718 2.185064 0
M V30 27 H 2.164365 1.827673 1.871203 0
M V30 28 H 0.207785 2.097756 1.070487 0
M V30 29 H -0.469194 -2.547619 -1.859272 0
M V30 30 H -1.728905 -3.519922 -1.107890 0
M V30 31 H -2.067404 -2.746576 -2.534546 0
M V30 32 H -3.951578 -1.751363 -1.131132 0
M V30 33 H -5.638259 -0.196678 -0.887976 0
M V30 34 H -6.408671 1.908736 0.273976 0
M V30 35 H -4.829686 3.288342 1.512770 0
M V30 36 H -2.319958 2.797619 1.356855 0
M V30 37 H 2.621826 -1.168647 -1.267417 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 21
M V30 4 1 3 4
M V30 5 1 3 25
M V30 6 1 4 5
M V30 7 1 4 26
M V30 8 1 5 6
M V30 9 1 5 27
M V30 10 1 6 7
M V30 11 1 6 21
M V30 12 1 7 8
M V30 13 1 7 11
M V30 14 1 8 9
M V30 15 1 8 28
M V30 16 1 9 10
M V30 17 1 9 20
M V30 18 1 10 11
M V30 19 1 10 12
M V30 20 1 12 13
M V30 21 1 12 14
M V30 22 1 13 29
M V30 23 1 13 30
M V30 24 1 13 31
M V30 25 1 14 15
M V30 26 1 14 32
M V30 27 1 15 16
M V30 28 1 15 20
M V30 29 1 16 17
M V30 30 1 16 33
M V30 31 1 17 18
M V30 32 1 17 34
M V30 33 1 18 19
M V30 34 1 18 35
M V30 35 1 19 20
M V30 36 1 19 36
M V30 37 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -875.825763 | -56.271652 |
30fc87759f2b43eb27d4f40651dc10d7c7e6b5b1fc01e9c9d7f7c7542477837b | [H]C1C([H])C([H])C2C(C1[H])C1C(NN(C3C([H])C([H])C([H])C(C([H])([H])[H])C3[H])C1[H])C(N([H])([H])[H])N2[H] | [XYZ]
37
H16 C17 N4
C 5.362 -1.583 -0.889
C 4.468 -0.619 -0.181
C 5.021 0.352 0.677
C 4.233 1.277 1.341
C 2.848 1.242 1.194
C 2.286 0.272 0.355
N 0.895 0.230 0.141
C -0.048 1.120 0.564
C -1.274 0.626 0.177
C -0.948 -0.595 -0.505
N 0.388 -0.802 -0.519
C -1.934 -1.401 -1.017
N -1.616 -2.670 -1.692
N -3.220 -1.020 -0.938
C -3.627 0.140 -0.292
C -5.001 0.424 -0.236
C -5.418 1.570 0.418
C -4.481 2.438 1.000
C -3.130 2.162 0.951
C -2.654 1.009 0.297
C 3.098 -0.655 -0.320
H 4.793 -2.153 -1.635
H 6.205 -1.067 -1.390
H 5.819 -2.271 -0.143
H 6.107 0.402 0.799
H 4.685 2.010 2.000
H 2.216 1.925 1.736
H 0.209 2.006 1.123
H -0.591 -2.741 -1.677
H -2.001 -3.476 -1.196
H -1.904 -2.699 -2.661
H -3.946 -1.618 -1.307
H -5.708 -0.241 -0.710
H -6.485 1.786 0.490
H -4.849 3.316 1.534
H -2.400 2.810 1.408
H 2.637 -1.388 -0.967[\XYZ] | [V2000]
ChemNLP 3D
37 40 0 0 0 0 0 0 0 0999 V2000
5.3621 -1.5825 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4685 -0.6193 -0.1809 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0210 0.3518 0.6775 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2327 1.2772 1.3409 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8485 1.2423 1.1937 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2863 0.2720 0.3548 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8954 0.2302 0.1408 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0483 1.1198 0.5635 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.2736 0.6264 0.1772 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9482 -0.5952 -0.5051 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3876 -0.8024 -0.5190 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.9338 -1.4009 -1.0172 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.6159 -2.6704 -1.6920 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.2200 -1.0198 -0.9383 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6275 0.1400 -0.2919 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.0007 0.4241 -0.2356 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.4181 1.5697 0.4180 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.4814 2.4383 1.0003 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.1299 2.1620 0.9513 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6535 1.0089 0.2974 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0983 -0.6546 -0.3197 C 0 0 0 0 0 3 0 0 0 0 0 0
4.7925 -2.1526 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2050 -1.0674 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8192 -2.2710 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1066 0.4023 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6847 2.0097 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2161 1.9251 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2086 2.0064 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5911 -2.7409 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0006 -3.4759 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -2.6992 -2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9456 -1.6183 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7081 -0.2412 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4847 1.7856 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8488 3.3156 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4001 2.8097 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6369 -1.3881 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 22 1 0
1 23 1 0
1 24 1 0
2 3 1 0
2 21 1 0
3 4 1 0
3 25 1 0
4 5 1 0
4 26 1 0
5 6 1 0
5 27 1 0
6 7 1 0
6 21 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 28 1 0
9 10 1 0
9 20 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
13 29 1 0
13 30 1 0
13 31 1 0
14 15 1 0
14 32 1 0
15 16 1 0
15 20 1 0
16 17 1 0
16 33 1 0
17 18 1 0
17 34 1 0
18 19 1 0
18 35 1 0
19 20 1 0
19 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 40 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.362079 -1.582537 -0.889081 0
M V30 2 C 4.468459 -0.619292 -0.180896 0 VAL=3
M V30 3 C 5.020996 0.351818 0.677489 0 VAL=3
M V30 4 C 4.232677 1.277186 1.340883 0 VAL=3
M V30 5 C 2.848493 1.242313 1.193712 0 VAL=3
M V30 6 C 2.286331 0.272042 0.354847 0 VAL=3
M V30 7 N 0.895380 0.230213 0.140776 0
M V30 8 C -0.048266 1.119795 0.563502 0 VAL=3
M V30 9 C -1.273588 0.626444 0.177229 0 VAL=3
M V30 10 C -0.948185 -0.595161 -0.505064 0 VAL=3
M V30 11 N 0.387590 -0.802436 -0.519017 0 VAL=2
M V30 12 C -1.933811 -1.400896 -1.017237 0 VAL=3
M V30 13 N -1.615888 -2.670439 -1.691983 0 VAL=4
M V30 14 N -3.220023 -1.019764 -0.938341 0
M V30 15 C -3.627454 0.140009 -0.291892 0 VAL=3
M V30 16 C -5.000653 0.424139 -0.235562 0 VAL=3
M V30 17 C -5.418099 1.569740 0.418034 0 VAL=3
M V30 18 C -4.481391 2.438278 1.000273 0 VAL=3
M V30 19 C -3.129942 2.161977 0.951276 0 VAL=3
M V30 20 C -2.653516 1.008941 0.297355 0 VAL=3
M V30 21 C 3.098292 -0.654599 -0.319688 0 VAL=3
M V30 22 H 4.792516 -2.152602 -1.635233 0
M V30 23 H 6.204997 -1.067410 -1.389617 0
M V30 24 H 5.819159 -2.270992 -0.142881 0
M V30 25 H 6.106551 0.402269 0.798635 0
M V30 26 H 4.684744 2.009735 1.999716 0
M V30 27 H 2.216125 1.925107 1.735709 0
M V30 28 H 0.208584 2.006399 1.123440 0
M V30 29 H -0.591143 -2.740935 -1.677397 0
M V30 30 H -2.000615 -3.475860 -1.196005 0
M V30 31 H -1.904320 -2.699159 -2.661204 0
M V30 32 H -3.945647 -1.618292 -1.306751 0
M V30 33 H -5.708122 -0.241221 -0.710079 0
M V30 34 H -6.484711 1.785637 0.490003 0
M V30 35 H -4.848772 3.315630 1.534367 0
M V30 36 H -2.400138 2.809732 1.407900 0
M V30 37 H 2.636933 -1.388073 -0.966914 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 22
M V30 3 1 1 23
M V30 4 1 1 24
M V30 5 1 2 3
M V30 6 1 2 21
M V30 7 1 3 4
M V30 8 1 3 25
M V30 9 1 4 5
M V30 10 1 4 26
M V30 11 1 5 6
M V30 12 1 5 27
M V30 13 1 6 7
M V30 14 1 6 21
M V30 15 1 7 8
M V30 16 1 7 11
M V30 17 1 8 9
M V30 18 1 8 28
M V30 19 1 9 10
M V30 20 1 9 20
M V30 21 1 10 11
M V30 22 1 10 12
M V30 23 1 12 13
M V30 24 1 12 14
M V30 25 1 13 29
M V30 26 1 13 30
M V30 27 1 13 31
M V30 28 1 14 15
M V30 29 1 14 32
M V30 30 1 15 16
M V30 31 1 15 20
M V30 32 1 16 17
M V30 33 1 16 33
M V30 34 1 17 18
M V30 35 1 17 34
M V30 36 1 18 19
M V30 37 1 18 35
M V30 38 1 19 20
M V30 39 1 19 36
M V30 40 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -875.90772 | -56.347073 |
babef7e3d54044f23f699ef181550b109370dae6d389665ecc144ab1155c674f | [H].[H].[H].[H]C1C([H])C([H])C2C(C1[H])C1C(NN(C3C([H])C([H])C([H])C(C)C3[H])C1[H])C(N([H])([H])[H])N2[H] | [XYZ]
37
H16 C17 N4
C 5.289 -1.347 -1.297
C 4.440 -0.494 -0.338
C 5.038 0.360 0.587
C 4.278 1.163 1.435
C 2.857 1.098 1.444
C 2.275 0.246 0.535
N 0.864 0.114 0.363
C -0.074 1.007 0.702
C -1.279 0.574 0.219
C -0.959 -0.667 -0.406
N 0.364 -0.948 -0.267
C -1.937 -1.404 -1.012
N -1.613 -2.766 -1.521
N -3.182 -1.018 -0.958
C -3.584 0.174 -0.374
C -4.966 0.511 -0.379
C -5.398 1.683 0.251
C -4.466 2.549 0.840
C -3.107 2.175 0.841
C -2.653 0.978 0.294
C 3.068 -0.487 -0.409
H 4.638 -2.496 -1.328
H 5.265 -0.677 -2.602
H 6.696 -1.333 -0.799
H 6.135 0.380 0.635
H 4.690 1.800 2.207
H 2.228 1.689 2.148
H 0.211 1.954 1.158
H -0.608 -3.008 -1.155
H -2.291 -3.454 -1.113
H -1.535 -2.852 -2.632
H -3.898 -1.534 -1.531
H -5.644 -0.242 -0.749
H -6.478 1.942 0.348
H -4.811 3.521 1.247
H -2.409 2.837 1.328
H 2.569 -1.039 -1.239[\XYZ] | [V2000]
ChemNLP 3D
37 37 0 0 0 0 0 0 0 0999 V2000
5.2894 -1.3467 -1.2974 C 0 0 0 0 0 1 0 0 0 0 0 0
4.4403 -0.4942 -0.3381 C 0 0 0 0 0 3 0 0 0 0 0 0
5.0384 0.3600 0.5871 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2783 1.1630 1.4345 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8574 1.0984 1.4438 C 0 0 0 0 0 3 0 0 0 0 0 0
2.2748 0.2462 0.5348 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8638 0.1139 0.3628 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0741 1.0071 0.7018 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.2794 0.5738 0.2187 C 0 0 0 0 0 3 0 0 0 0 0 0
-0.9589 -0.6668 -0.4058 C 0 0 0 0 0 3 0 0 0 0 0 0
0.3636 -0.9475 -0.2671 N 0 0 0 0 0 2 0 0 0 0 0 0
-1.9369 -1.4043 -1.0121 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.6134 -2.7660 -1.5211 N 0 0 0 0 0 4 0 0 0 0 0 0
-3.1820 -1.0179 -0.9585 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5844 0.1739 -0.3741 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.9664 0.5112 -0.3794 C 0 0 0 0 0 3 0 0 0 0 0 0
-5.3981 1.6827 0.2515 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.4657 2.5492 0.8399 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.1071 2.1754 0.8410 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.6532 0.9779 0.2944 C 0 0 0 0 0 3 0 0 0 0 0 0
3.0680 -0.4868 -0.4094 C 0 0 0 0 0 3 0 0 0 0 0 0
4.6382 -2.4956 -1.3283 H 0 0 0 0 0 15 0 0 0 0 0 0
5.2645 -0.6766 -2.6020 H 0 0 0 0 0 15 0 0 0 0 0 0
6.6959 -1.3330 -0.7988 H 0 0 0 0 0 15 0 0 0 0 0 0
6.1354 0.3804 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 1.7998 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2284 1.6890 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 1.9536 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6084 -3.0081 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2906 -3.4545 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5353 -2.8524 -2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8982 -1.5337 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6441 -0.2416 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4780 1.9415 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8108 3.5206 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4089 2.8373 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5685 -1.0394 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 21 1 0
3 4 1 0
3 25 1 0
4 5 1 0
4 26 1 0
5 6 1 0
5 27 1 0
6 7 1 0
6 21 1 0
7 8 1 0
7 11 1 0
8 9 1 0
8 28 1 0
9 10 1 0
9 20 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
13 29 1 0
13 30 1 0
13 31 1 0
14 15 1 0
14 32 1 0
15 16 1 0
15 20 1 0
16 17 1 0
16 33 1 0
17 18 1 0
17 34 1 0
18 19 1 0
18 35 1 0
19 20 1 0
19 36 1 0
21 37 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 37 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.289357 -1.346694 -1.297400 0 VAL=1
M V30 2 C 4.440348 -0.494201 -0.338085 0 VAL=3
M V30 3 C 5.038390 0.359984 0.587055 0 VAL=3
M V30 4 C 4.278342 1.163011 1.434522 0 VAL=3
M V30 5 C 2.857427 1.098422 1.443840 0 VAL=3
M V30 6 C 2.274774 0.246195 0.534775 0 VAL=3
M V30 7 N 0.863764 0.113854 0.362766 0
M V30 8 C -0.074140 1.007095 0.701760 0 VAL=3
M V30 9 C -1.279430 0.573776 0.218742 0 VAL=3
M V30 10 C -0.958890 -0.666776 -0.405759 0 VAL=3
M V30 11 N 0.363609 -0.947500 -0.267112 0 VAL=2
M V30 12 C -1.936935 -1.404317 -1.012134 0 VAL=3
M V30 13 N -1.613419 -2.766035 -1.521107 0 VAL=4
M V30 14 N -3.182012 -1.017893 -0.958479 0
M V30 15 C -3.584418 0.173880 -0.374080 0 VAL=3
M V30 16 C -4.966359 0.511151 -0.379422 0 VAL=3
M V30 17 C -5.398073 1.682747 0.251466 0 VAL=3
M V30 18 C -4.465705 2.549173 0.839850 0 VAL=3
M V30 19 C -3.107108 2.175357 0.841037 0 VAL=3
M V30 20 C -2.653174 0.977889 0.294411 0 VAL=3
M V30 21 C 3.067971 -0.486800 -0.409442 0 VAL=3
M V30 22 H 4.638236 -2.495603 -1.328332 0 VAL=-1
M V30 23 H 5.264547 -0.676624 -2.602027 0 VAL=-1
M V30 24 H 6.695940 -1.333008 -0.798850 0 VAL=-1
M V30 25 H 6.135432 0.380438 0.634975 0
M V30 26 H 4.690366 1.799772 2.206803 0
M V30 27 H 2.228431 1.689031 2.148019 0
M V30 28 H 0.211150 1.953620 1.158293 0
M V30 29 H -0.608416 -3.008071 -1.155128 0
M V30 30 H -2.290628 -3.454475 -1.113375 0
M V30 31 H -1.535251 -2.852393 -2.631862 0
M V30 32 H -3.898222 -1.533736 -1.531400 0
M V30 33 H -5.644127 -0.241624 -0.748776 0
M V30 34 H -6.477996 1.941550 0.347707 0
M V30 35 H -4.810752 3.520576 1.246918 0
M V30 36 H -2.408860 2.837347 1.327610 0
M V30 37 H 2.568530 -1.039378 -1.239270 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 2 3
M V30 3 1 2 21
M V30 4 1 3 4
M V30 5 1 3 25
M V30 6 1 4 5
M V30 7 1 4 26
M V30 8 1 5 6
M V30 9 1 5 27
M V30 10 1 6 7
M V30 11 1 6 21
M V30 12 1 7 8
M V30 13 1 7 11
M V30 14 1 8 9
M V30 15 1 8 28
M V30 16 1 9 10
M V30 17 1 9 20
M V30 18 1 10 11
M V30 19 1 10 12
M V30 20 1 12 13
M V30 21 1 12 14
M V30 22 1 13 29
M V30 23 1 13 30
M V30 24 1 13 31
M V30 25 1 14 15
M V30 26 1 14 32
M V30 27 1 15 16
M V30 28 1 15 20
M V30 29 1 16 17
M V30 30 1 16 33
M V30 31 1 17 18
M V30 32 1 17 34
M V30 33 1 18 19
M V30 34 1 18 35
M V30 35 1 19 20
M V30 36 1 19 36
M V30 37 1 21 37
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | 2 | -875.751992 | -56.19529 |
7d35aa12beb63ebb4c5be68a10d955840848bc6a1e31fcf225131a4a9812b158 | [H]OC1C([H])C([H])C(N(O)C(O)C([H])([H])[H])C([H])C1[H] | [XYZ]
20
H8 C8 N1 O3
C -3.687 0.112 0.142
C -2.297 -0.479 -0.025
O -2.131 -1.680 -0.289
N -1.319 0.438 0.146
O -1.700 1.689 0.427
C 0.049 0.202 0.057
C 0.621 -1.049 -0.228
C 1.999 -1.189 -0.297
C 2.834 -0.096 -0.085
O 4.213 -0.226 -0.152
C 2.284 1.152 0.199
C 0.912 1.296 0.268
H -3.785 0.544 1.138
H -3.833 0.916 -0.580
H -4.436 -0.666 -0.006
H 0.001 -1.918 -0.397
H 2.435 -2.161 -0.518
H 4.426 -1.145 -0.356
H 2.941 2.000 0.363
H 0.473 2.262 0.488[\XYZ] | [V2000]
ChemNLP 3D
20 20 0 0 0 0 0 0 0 0999 V2000
-3.6869 0.1119 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2970 -0.4789 -0.0246 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.1314 -1.6802 -0.2890 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.3189 0.4377 0.1461 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6997 1.6890 0.4270 O 0 0 0 0 0 1 0 0 0 0 0 0
0.0490 0.2018 0.0570 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6212 -1.0489 -0.2281 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9991 -1.1894 -0.2965 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8337 -0.0959 -0.0850 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2126 -0.2263 -0.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2841 1.1518 0.1989 C 0 0 0 0 0 3 0 0 0 0 0 0
0.9125 1.2957 0.2683 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.7852 0.5445 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8329 0.9156 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4358 -0.6662 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 -1.9177 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4348 -2.1607 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4263 -1.1453 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9405 1.9998 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4732 2.2617 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 13 1 0
1 14 1 0
1 15 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 12 1 0
7 8 1 0
7 16 1 0
8 9 1 0
8 17 1 0
9 10 1 0
9 11 1 0
10 18 1 0
11 12 1 0
11 19 1 0
12 20 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 20 0 0 0
M V30 BEGIN ATOM
M V30 1 C -3.686853 0.111856 0.141766 0
M V30 2 C -2.296961 -0.478861 -0.024599 0 VAL=3
M V30 3 O -2.131414 -1.680231 -0.289042 0 VAL=1
M V30 4 N -1.318874 0.437683 0.146124 0
M V30 5 O -1.699714 1.689031 0.427027 0 VAL=1
M V30 6 C 0.048973 0.201790 0.056994 0 VAL=3
M V30 7 C 0.621196 -1.048893 -0.228058 0 VAL=3
M V30 8 C 1.999069 -1.189358 -0.296536 0 VAL=3
M V30 9 C 2.833695 -0.095941 -0.084967 0 VAL=3
M V30 10 O 4.212565 -0.226334 -0.151788 0
M V30 11 C 2.284144 1.151846 0.198857 0 VAL=3
M V30 12 C 0.912480 1.295699 0.268277 0 VAL=3
M V30 13 H -3.785170 0.544472 1.137579 0
M V30 14 H -3.832893 0.915638 -0.580110 0
M V30 15 H -4.435781 -0.666242 -0.005563 0
M V30 16 H 0.000690 -1.917653 -0.397211 0
M V30 17 H 2.434802 -2.160711 -0.517937 0
M V30 18 H 4.426302 -1.145286 -0.355687 0
M V30 19 H 2.940537 1.999770 0.362686 0
M V30 20 H 0.473206 2.261725 0.488400 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 13
M V30 3 1 1 14
M V30 4 1 1 15
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 6
M V30 9 1 6 7
M V30 10 1 6 12
M V30 11 1 7 8
M V30 12 1 7 16
M V30 13 1 8 9
M V30 14 1 8 17
M V30 15 1 9 10
M V30 16 1 9 11
M V30 17 1 10 18
M V30 18 1 11 12
M V30 19 1 11 19
M V30 20 1 12 20
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -590.146098 | -38.709247 |
c80b7a474b4adbb187e0a7b2e323bb29d6e422c0b4d2cdef4eb869a1d8abc5dd | [H]OC1C([H])C([H])C(N(O)C(O)C([H])([H])[H])C([H])C1[H] | [XYZ]
20
H8 C8 N1 O3
C -3.505 -0.045 0.641
C -2.275 -0.469 -0.136
O -2.097 -1.609 -0.612
N -1.301 0.512 0.027
O -1.798 1.738 0.561
C 0.052 0.244 -0.052
C 0.606 -1.052 -0.141
C 2.005 -1.188 -0.190
C 2.826 -0.106 -0.040
O 4.181 -0.339 0.204
C 2.240 1.164 -0.152
C 0.839 1.361 -0.169
H -4.304 -0.803 0.474
H -3.217 0.032 1.665
H -3.881 0.921 0.283
H 0.079 -2.000 0.086
H 2.388 -2.199 -0.126
H 4.390 -1.284 0.341
H 2.673 2.097 -0.216
H 0.505 2.389 -0.156[\XYZ] | [V2000]
ChemNLP 3D
20 20 0 0 0 0 0 0 0 0999 V2000
-3.5050 -0.0452 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2749 -0.4691 -0.1365 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.0971 -1.6094 -0.6118 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.3010 0.5121 0.0269 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7983 1.7377 0.5614 O 0 0 0 0 0 1 0 0 0 0 0 0
0.0520 0.2444 -0.0516 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6060 -1.0525 -0.1406 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0047 -1.1877 -0.1901 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8263 -0.1057 -0.0402 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1809 -0.3391 0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2404 1.1643 -0.1518 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8388 1.3608 -0.1691 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.3039 -0.8030 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 0.0325 1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8814 0.9209 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0785 -1.9999 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3883 -2.1986 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3902 -1.2844 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 2.0972 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5049 2.3891 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 13 1 0
1 14 1 0
1 15 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 12 1 0
7 8 1 0
7 16 1 0
8 9 1 0
8 17 1 0
9 10 1 0
9 11 1 0
10 18 1 0
11 12 1 0
11 19 1 0
12 20 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 20 0 0 0
M V30 BEGIN ATOM
M V30 1 C -3.504970 -0.045151 0.640975 0
M V30 2 C -2.274876 -0.469113 -0.136500 0 VAL=3
M V30 3 O -2.097117 -1.609407 -0.611819 0 VAL=1
M V30 4 N -1.300977 0.512146 0.026935 0
M V30 5 O -1.798332 1.737666 0.561362 0 VAL=1
M V30 6 C 0.052032 0.244394 -0.051630 0 VAL=3
M V30 7 C 0.605960 -1.052469 -0.140589 0 VAL=3
M V30 8 C 2.004696 -1.187749 -0.190065 0 VAL=3
M V30 9 C 2.826281 -0.105731 -0.040205 0 VAL=3
M V30 10 O 4.180909 -0.339109 0.204449 0
M V30 11 C 2.240437 1.164318 -0.151823 0 VAL=3
M V30 12 C 0.838754 1.360792 -0.169079 0 VAL=3
M V30 13 H -4.303946 -0.803013 0.474206 0
M V30 14 H -3.217320 0.032462 1.664653 0
M V30 15 H -3.881417 0.920930 0.283221 0
M V30 16 H 0.078548 -1.999885 0.086288 0
M V30 17 H 2.388265 -2.198644 -0.126476 0
M V30 18 H 4.390220 -1.284423 0.340729 0
M V30 19 H 2.672503 2.097217 -0.216065 0
M V30 20 H 0.504869 2.389081 -0.156412 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 13
M V30 3 1 1 14
M V30 4 1 1 15
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 6
M V30 9 1 6 7
M V30 10 1 6 12
M V30 11 1 7 8
M V30 12 1 7 16
M V30 13 1 8 9
M V30 14 1 8 17
M V30 15 1 9 10
M V30 16 1 9 11
M V30 17 1 10 18
M V30 18 1 11 12
M V30 19 1 11 19
M V30 20 1 12 20
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -590.099813 | -38.667814 |
145a5d5f74547981a4fbd69b4884e5654f4dfe0d0e4574efc4db4df3c0d81021 | [H]OC1C([H])C([H])C(N(O)C(O)C([H])([H])[H])C([H])C1[H] | [XYZ]
20
H8 C8 N1 O3
C -3.617 0.099 0.594
C -2.111 -0.484 0.198
O -1.602 -1.611 0.243
N -1.370 0.517 -0.268
O -1.827 1.754 -0.010
C 0.001 0.214 -0.292
C 0.550 -0.759 -1.032
C 1.908 -0.975 -0.854
C 2.758 -0.172 -0.041
O 4.071 -0.435 0.252
C 2.138 0.942 0.708
C 0.813 1.095 0.508
H -3.457 0.923 1.247
H -4.108 0.307 -0.373
H -4.289 -0.469 1.081
H -0.035 -1.448 -1.722
H 2.415 -1.807 -1.401
H 4.466 -1.088 -0.368
H 2.819 1.418 1.397
H 0.277 1.924 1.005[\XYZ] | [V2000]
ChemNLP 3D
20 20 0 0 0 0 0 0 0 0999 V2000
-3.6169 0.0986 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1107 -0.4839 0.1975 C 0 0 0 0 0 3 0 0 0 0 0 0
-1.6022 -1.6111 0.2429 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.3700 0.5175 -0.2677 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8274 1.7538 -0.0097 O 0 0 0 0 0 1 0 0 0 0 0 0
0.0014 0.2143 -0.2919 C 0 0 0 0 0 3 0 0 0 0 0 0
0.5496 -0.7591 -1.0323 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9078 -0.9752 -0.8536 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7579 -0.1718 -0.0413 C 0 0 0 0 0 3 0 0 0 0 0 0
4.0714 -0.4347 0.2519 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1382 0.9422 0.7078 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8126 1.0951 0.5082 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.4566 0.9232 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1082 0.3070 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2887 -0.4692 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0350 -1.4479 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 -1.8069 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4659 -1.0879 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8191 1.4185 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 1.9244 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 13 1 0
1 14 1 0
1 15 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 12 1 0
7 8 1 0
7 16 1 0
8 9 1 0
8 17 1 0
9 10 1 0
9 11 1 0
10 18 1 0
11 12 1 0
11 19 1 0
12 20 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 20 0 0 0
M V30 BEGIN ATOM
M V30 1 C -3.616934 0.098586 0.593774 0
M V30 2 C -2.110726 -0.483905 0.197519 0 VAL=3
M V30 3 O -1.602212 -1.611115 0.242931 0 VAL=1
M V30 4 N -1.369995 0.517488 -0.267739 0
M V30 5 O -1.827447 1.753824 -0.009704 0 VAL=1
M V30 6 C 0.001409 0.214264 -0.291934 0 VAL=3
M V30 7 C 0.549571 -0.759147 -1.032284 0 VAL=3
M V30 8 C 1.907769 -0.975187 -0.853595 0 VAL=3
M V30 9 C 2.757940 -0.171834 -0.041299 0 VAL=3
M V30 10 O 4.071380 -0.434672 0.251895 0
M V30 11 C 2.138162 0.942215 0.707814 0 VAL=3
M V30 12 C 0.812637 1.095137 0.508180 0 VAL=3
M V30 13 H -3.456561 0.923179 1.246954 0
M V30 14 H -4.108157 0.307045 -0.373428 0
M V30 15 H -4.288669 -0.469176 1.081241 0
M V30 16 H -0.035037 -1.447901 -1.721762 0
M V30 17 H 2.415197 -1.806867 -1.401277 0
M V30 18 H 4.465850 -1.087936 -0.367571 0
M V30 19 H 2.819081 1.418454 1.396716 0
M V30 20 H 0.276644 1.924446 1.005145 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 13
M V30 3 1 1 14
M V30 4 1 1 15
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 6
M V30 9 1 6 7
M V30 10 1 6 12
M V30 11 1 7 8
M V30 12 1 7 16
M V30 13 1 8 9
M V30 14 1 8 17
M V30 15 1 9 10
M V30 16 1 9 11
M V30 17 1 10 18
M V30 18 1 11 12
M V30 19 1 11 19
M V30 20 1 12 20
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -590.075116 | -38.647115 |
f2882f1f41e4108d366314dea6e2c0f9391eeb64a291ba9e35dfd65af4e09aff | [H]OC1C([H])C([H])C(N(O)C(O)C([H])([H])[H])C([H])C1[H] | [XYZ]
20
H8 C8 N1 O3
C -3.719 -0.103 -0.159
C -2.292 -0.460 0.095
O -2.024 -1.624 0.282
N -1.232 0.505 0.186
O -1.511 1.819 0.147
C 0.067 0.146 0.136
C 0.539 -1.016 -0.565
C 1.934 -1.135 -0.644
C 2.756 -0.140 -0.100
O 4.168 -0.221 -0.174
C 2.175 1.042 0.511
C 0.885 1.277 0.566
H -4.572 -0.134 0.449
H -3.633 0.935 -0.412
H -4.039 -0.576 -1.122
H -0.124 -1.840 -0.808
H 2.360 -1.939 -1.141
H 4.240 -0.468 -1.094
H 2.909 1.741 0.924
H 0.309 2.161 0.821[\XYZ] | [V2000]
ChemNLP 3D
20 20 0 0 0 0 0 0 0 0999 V2000
-3.7192 -0.1034 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2918 -0.4602 0.0951 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.0243 -1.6239 0.2816 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.2319 0.5050 0.1857 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5110 1.8188 0.1470 O 0 0 0 0 0 1 0 0 0 0 0 0
0.0668 0.1461 0.1362 C 0 0 0 0 0 3 0 0 0 0 0 0
0.5395 -1.0161 -0.5648 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9343 -1.1348 -0.6440 C 0 0 0 0 0 3 0 0 0 0 0 0
2.7556 -0.1402 -0.1004 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1679 -0.2215 -0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1745 1.0425 0.5106 C 0 0 0 0 0 3 0 0 0 0 0 0
0.8848 1.2772 0.5660 C 0 0 0 0 0 3 0 0 0 0 0 0
-4.5722 -0.1337 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6335 0.9355 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0392 -0.5756 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1240 -1.8399 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3597 -1.9389 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2403 -0.4679 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9089 1.7407 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3087 2.1615 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 13 1 0
1 14 1 0
1 15 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 12 1 0
7 8 1 0
7 16 1 0
8 9 1 0
8 17 1 0
9 10 1 0
9 11 1 0
10 18 1 0
11 12 1 0
11 19 1 0
12 20 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 20 0 0 0
M V30 BEGIN ATOM
M V30 1 C -3.719150 -0.103442 -0.159457 0
M V30 2 C -2.291832 -0.460176 0.095079 0 VAL=3
M V30 3 O -2.024264 -1.623899 0.281636 0 VAL=1
M V30 4 N -1.231873 0.505039 0.185720 0
M V30 5 O -1.510979 1.818779 0.147029 0 VAL=1
M V30 6 C 0.066793 0.146096 0.136162 0 VAL=3
M V30 7 C 0.539492 -1.016053 -0.564805 0 VAL=3
M V30 8 C 1.934309 -1.134820 -0.644025 0 VAL=3
M V30 9 C 2.755595 -0.140217 -0.100395 0 VAL=3
M V30 10 O 4.167901 -0.221463 -0.174105 0
M V30 11 C 2.174511 1.042477 0.510602 0 VAL=3
M V30 12 C 0.884778 1.277175 0.566002 0 VAL=3
M V30 13 H -4.572184 -0.133703 0.448809 0
M V30 14 H -3.633472 0.935473 -0.412471 0
M V30 15 H -4.039198 -0.575611 -1.121560 0
M V30 16 H -0.123978 -1.839950 -0.808168 0
M V30 17 H 2.359667 -1.938930 -1.141035 0
M V30 18 H 4.240321 -0.467897 -1.094256 0
M V30 19 H 2.908883 1.740733 0.924167 0
M V30 20 H 0.308717 2.161460 0.821198 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 13
M V30 3 1 1 14
M V30 4 1 1 15
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 6
M V30 9 1 6 7
M V30 10 1 6 12
M V30 11 1 7 8
M V30 12 1 7 16
M V30 13 1 8 9
M V30 14 1 8 17
M V30 15 1 9 10
M V30 16 1 9 11
M V30 17 1 10 18
M V30 18 1 11 12
M V30 19 1 11 19
M V30 20 1 12 20
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -590.077416 | -38.645452 |
2c1805bf784c027cd44f0dec57abeaa7254b150aca26cded7cf3d2abf961b4b1 | [H]OC1C([H])C([H])C(N(O)C(O)C([H])([H])[H])C([H])C1[H] | [XYZ]
20
H8 C8 N1 O3
C -3.754 -0.051 0.535
C -2.280 -0.455 0.071
O -2.049 -1.659 -0.242
N -1.324 0.525 -0.093
O -1.718 1.762 0.163
C 0.022 0.284 -0.117
C 0.617 -1.012 -0.437
C 1.989 -1.142 -0.497
C 2.836 -0.131 -0.021
O 4.191 -0.281 0.031
C 2.334 1.081 0.357
C 0.925 1.287 0.312
H -3.885 0.268 1.541
H -4.091 0.875 -0.033
H -4.420 -0.910 0.417
H -0.009 -1.862 -0.751
H 2.487 -2.139 -0.643
H 4.302 -1.271 -0.040
H 3.026 1.880 0.789
H 0.519 2.184 0.697[\XYZ] | [V2000]
ChemNLP 3D
20 20 0 0 0 0 0 0 0 0999 V2000
-3.7541 -0.0510 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2801 -0.4550 0.0706 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.0488 -1.6589 -0.2423 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.3239 0.5249 -0.0926 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7177 1.7621 0.1627 O 0 0 0 0 0 1 0 0 0 0 0 0
0.0220 0.2837 -0.1170 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6171 -1.0118 -0.4371 C 0 0 0 0 0 3 0 0 0 0 0 0
1.9888 -1.1421 -0.4966 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8360 -0.1312 -0.0215 C 0 0 0 0 0 3 0 0 0 0 0 0
4.1910 -0.2806 0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3341 1.0807 0.3567 C 0 0 0 0 0 3 0 0 0 0 0 0
0.9249 1.2872 0.3122 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.8847 0.2683 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0909 0.8750 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4202 -0.9103 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0089 -1.8621 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4866 -2.1385 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3025 -1.2713 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 1.8798 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5189 2.1843 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 13 1 0
1 14 1 0
1 15 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 12 1 0
7 8 1 0
7 16 1 0
8 9 1 0
8 17 1 0
9 10 1 0
9 11 1 0
10 18 1 0
11 12 1 0
11 19 1 0
12 20 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 20 0 0 0
M V30 BEGIN ATOM
M V30 1 C -3.754092 -0.050992 0.534776 0
M V30 2 C -2.280108 -0.454997 0.070620 0 VAL=3
M V30 3 O -2.048758 -1.658879 -0.242343 0 VAL=1
M V30 4 N -1.323894 0.524897 -0.092636 0
M V30 5 O -1.717732 1.762105 0.162653 0 VAL=1
M V30 6 C 0.022003 0.283690 -0.116964 0 VAL=3
M V30 7 C 0.617123 -1.011759 -0.437107 0 VAL=3
M V30 8 C 1.988763 -1.142142 -0.496560 0 VAL=3
M V30 9 C 2.836043 -0.131169 -0.021497 0 VAL=3
M V30 10 O 4.191030 -0.280579 0.030796 0
M V30 11 C 2.334092 1.080723 0.356744 0 VAL=3
M V30 12 C 0.924873 1.287229 0.312201 0 VAL=3
M V30 13 H -3.884744 0.268301 1.540957 0
M V30 14 H -4.090939 0.874997 -0.033498 0
M V30 15 H -4.420157 -0.910264 0.417057 0
M V30 16 H -0.008895 -1.862075 -0.751467 0
M V30 17 H 2.486628 -2.138539 -0.642839 0
M V30 18 H 4.302491 -1.271308 -0.040469 0
M V30 19 H 3.026236 1.879788 0.789302 0
M V30 20 H 0.518915 2.184319 0.696641 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 13
M V30 3 1 1 14
M V30 4 1 1 15
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 6
M V30 9 1 6 7
M V30 10 1 6 12
M V30 11 1 7 8
M V30 12 1 7 16
M V30 13 1 8 9
M V30 14 1 8 17
M V30 15 1 9 10
M V30 16 1 9 11
M V30 17 1 10 18
M V30 18 1 11 12
M V30 19 1 11 19
M V30 20 1 12 20
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -590.114122 | -38.680171 |
0e2328d8a5d0b206cf2fe6907a07dbb6e5c4d043ebb8427426850224733fa922 | [H]OC1C([H])C([H])C(N(O)C(O)C([H])([H])[H])C([H])C1[H] | [XYZ]
20
H8 C8 N1 O3
C -3.688 0.116 0.158
C -2.298 -0.481 -0.024
O -2.142 -1.678 -0.327
N -1.320 0.429 0.154
O -1.690 1.686 0.444
C 0.051 0.196 0.052
C 0.624 -1.054 -0.214
C 2.001 -1.192 -0.275
C 2.837 -0.090 -0.086
O 4.210 -0.225 -0.139
C 2.283 1.161 0.169
C 0.913 1.298 0.248
H -3.785 0.510 1.178
H -3.834 0.954 -0.529
H -4.436 -0.654 -0.031
H 0.004 -1.934 -0.352
H 2.441 -2.170 -0.471
H 4.412 -1.144 -0.339
H 2.937 2.022 0.300
H 0.476 2.271 0.460[\XYZ] | [V2000]
ChemNLP 3D
20 20 0 0 0 0 0 0 0 0999 V2000
-3.6882 0.1165 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2978 -0.4808 -0.0239 C 0 0 0 0 0 3 0 0 0 0 0 0
-2.1415 -1.6776 -0.3271 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.3199 0.4293 0.1535 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6902 1.6858 0.4440 O 0 0 0 0 0 1 0 0 0 0 0 0
0.0508 0.1958 0.0518 C 0 0 0 0 0 3 0 0 0 0 0 0
0.6240 -1.0538 -0.2137 C 0 0 0 0 0 3 0 0 0 0 0 0
2.0005 -1.1919 -0.2754 C 0 0 0 0 0 3 0 0 0 0 0 0
2.8365 -0.0902 -0.0857 C 0 0 0 0 0 3 0 0 0 0 0 0
4.2100 -0.2247 -0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2831 1.1613 0.1688 C 0 0 0 0 0 3 0 0 0 0 0 0
0.9128 1.2979 0.2476 C 0 0 0 0 0 3 0 0 0 0 0 0
-3.7851 0.5098 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8342 0.9539 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4357 -0.6539 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0042 -1.9342 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4408 -2.1704 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4119 -1.1439 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9375 2.0219 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4762 2.2705 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 13 1 0
1 14 1 0
1 15 1 0
2 3 1 0
2 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 12 1 0
7 8 1 0
7 16 1 0
8 9 1 0
8 17 1 0
9 10 1 0
9 11 1 0
10 18 1 0
11 12 1 0
11 19 1 0
12 20 1 0
M END
[\V2000] | [V3000]
ChemNLP 3D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 20 0 0 0
M V30 BEGIN ATOM
M V30 1 C -3.688248 0.116459 0.157937 0
M V30 2 C -2.297845 -0.480806 -0.023942 0 VAL=3
M V30 3 O -2.141523 -1.677562 -0.327134 0 VAL=1
M V30 4 N -1.319942 0.429265 0.153501 0
M V30 5 O -1.690177 1.685830 0.444018 0 VAL=1
M V30 6 C 0.050845 0.195777 0.051814 0 VAL=3
M V30 7 C 0.624007 -1.053788 -0.213710 0 VAL=3
M V30 8 C 2.000518 -1.191900 -0.275416 0 VAL=3
M V30 9 C 2.836507 -0.090235 -0.085654 0 VAL=3
M V30 10 O 4.209968 -0.224719 -0.139254 0
M V30 11 C 2.283103 1.161273 0.168791 0 VAL=3
M V30 12 C 0.912835 1.297877 0.247644 0 VAL=3
M V30 13 H -3.785141 0.509838 1.178402 0
M V30 14 H -3.834162 0.953869 -0.529046 0
M V30 15 H -4.435710 -0.653926 -0.031203 0
M V30 16 H 0.004239 -1.934208 -0.351789 0
M V30 17 H 2.440825 -2.170371 -0.470838 0
M V30 18 H 4.411934 -1.143855 -0.339254 0
M V30 19 H 2.937487 2.021938 0.300173 0
M V30 20 H 0.476152 2.270522 0.460082 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 13
M V30 3 1 1 14
M V30 4 1 1 15
M V30 5 1 2 3
M V30 6 1 2 4
M V30 7 1 4 5
M V30 8 1 4 6
M V30 9 1 6 7
M V30 10 1 6 12
M V30 11 1 7 8
M V30 12 1 7 16
M V30 13 1 8 9
M V30 14 1 8 17
M V30 15 1 9 10
M V30 16 1 9 11
M V30 17 1 10 18
M V30 18 1 11 12
M V30 19 1 11 19
M V30 20 1 12 20
M V30 END BOND
M V30 END CTAB
M END
[\V3000] | -1 | -590.14578 | -38.708898 |