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@<TRIPOS>MOLECULE
1a1b_ligand
78 78 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 H 43.8651 -10.0472 36.6279 H 1 UNL1 0.0322
2 H 45.5912 -9.5533 36.6856 H 1 UNL1 0.0322
3 H 44.4502 -8.7040 35.5886 H 1 UNL1 0.0322
4 H 42.5451 -9.1894 38.0734 H 1 UNL1 0.1495
5 H 43.1296 -6.5773 39.3352 H 1 UNL1 0.0598
6 H 40.7364 -6.8995 40.1725 H 1 UNL1 0.0336
7 H 40.6580 -8.3735 39.1488 H 1 UNL1 0.0336
8 H 40.1127 -8.1894 36.9151 H 1 UNL1 0.0621
9 H 41.4384 -4.7040 38.9586 H 1 UNL1 0.0621
10 H 39.5697 -6.8313 34.9395 H 1 UNL1 0.0654
11 H 40.9174 -3.3216 36.9851 H 1 UNL1 0.0654
12 H 43.1670 -6.3738 41.5538 H 1 UNL1 0.1495
13 H 44.2195 -8.6623 42.9892 H 1 UNL1 0.0595
14 H 44.2281 -7.1164 44.8937 H 1 UNL1 0.0293
15 H 43.3249 -5.9213 43.9023 H 1 UNL1 0.0293
16 H 45.6753 -5.3819 44.0353 H 1 UNL1 0.0380
17 H 45.1805 -5.7813 42.3554 H 1 UNL1 0.0380
18 H 43.4331 -10.2583 46.2790 H 1 UNL1 0.0464
19 H 44.3730 -9.2471 45.1297 H 1 UNL1 0.0464
20 H 43.7436 -10.6877 43.2521 H 1 UNL1 0.0280
21 H 42.6093 -11.6167 44.2900 H 1 UNL1 0.0280
22 H 44.3317 -12.6936 45.4350 H 1 UNL1 0.0266
23 H 45.5299 -11.4130 45.0460 H 1 UNL1 0.0266
24 H 45.9269 -13.4394 43.6983 H 1 UNL1 0.0263
25 H 45.4506 -12.0474 42.6677 H 1 UNL1 0.0263
26 H 44.3417 -14.1319 41.9302 H 1 UNL1 0.0230
27 H 43.1397 -12.9397 42.5305 H 1 UNL1 0.0230
28 H 43.6160 -14.3317 43.5611 H 1 UNL1 0.0230
29 H 40.8324 -10.5049 45.7104 H 1 UNL1 0.0464
30 H 40.1812 -8.9608 45.0636 H 1 UNL1 0.0464
31 H 42.1990 -9.0149 47.3471 H 1 UNL1 0.0280
32 H 40.4415 -9.2238 47.6540 H 1 UNL1 0.0280
33 H 39.9586 -6.9738 46.9188 H 1 UNL1 0.0266
34 H 41.6122 -6.7636 46.2496 H 1 UNL1 0.0266
35 H 42.5321 -7.2527 48.5495 H 1 UNL1 0.0263
36 H 40.8467 -7.2582 49.1710 H 1 UNL1 0.0263
37 H 41.9123 -5.0452 49.4843 H 1 UNL1 0.0230
38 C 44.2360 -8.1990 37.6730 C.2 1 UNL1 0.2105
39 O 44.8900 -7.1680 37.7910 O.2 1 UNL1 -0.2761
40 C 44.5580 -9.1950 36.5670 C.3 1 UNL1 0.0122
41 N 43.1070 -8.4040 38.3330 N.am 1 UNL1 -0.3039
42 C 42.6420 -7.5610 39.4030 C.3 1 UNL1 0.1033
43 C 42.9860 -8.1930 40.7250 C.2 1 UNL1 0.2343
44 O 43.0380 -9.4310 40.8380 O.2 1 UNL1 -0.2738
45 C 41.1280 -7.3860 39.2670 C.3 1 UNL1 -0.0007
46 C 40.8020 -6.5290 38.0580 C.ar 1 UNL1 -0.0449
47 C 40.2830 -7.1190 36.9330 C.ar 1 UNL1 -0.0550
48 C 41.0250 -5.1690 38.0710 C.ar 1 UNL1 -0.0550
49 C 39.9770 -6.3570 35.8250 C.ar 1 UNL1 -0.0191
50 C 40.7290 -4.3890 36.9680 C.ar 1 UNL1 -0.0191
51 C 40.1880 -4.9880 35.8390 C.ar 1 UNL1 0.1322
52 O 39.7000 -4.1850 34.7380 O.3 1 UNL1 -0.4011
53 P 40.5630 -3.9720 33.4060 P.3 1 UNL1 0.5886
54 O 40.4000 -5.2520 32.7070 O.2 1 UNL1 -0.2114
55 O 39.8760 -2.8040 32.8150 O.3 1 UNL1 -0.1039
56 O 41.9290 -3.6980 33.9550 O.3 1 UNL1 -0.1039
57 H 40.5322 -4.9488 48.3386 H 1 UNL1 0.0230
58 N 43.2010 -7.3590 41.7220 N.am 1 UNL1 -0.3024
59 C 43.4870 -7.8450 43.0630 C.3 1 UNL1 0.1001
60 C 42.2290 -8.3700 43.7890 C.2 1 UNL1 0.2359
61 O 41.1100 -7.9850 43.4110 O.2 1 UNL1 -0.2736
62 C 44.0590 -6.7400 43.8740 C.3 1 UNL1 -0.0158
63 C 45.3490 -6.1890 43.3630 C.3 1 UNL1 0.0513
64 C 46.4500 -7.2250 43.2850 C.2 1 UNL1 0.3561
65 O 46.6540 -7.9680 44.2480 O.co2 1 UNL1 -0.2464
66 O 47.1120 -7.2700 42.2500 O.co2 1 UNL1 -0.2464
67 H 42.2176 -4.9433 47.7171 H 1 UNL1 0.0230
68 N 42.2650 -9.2250 44.8290 N.am 1 UNL1 -0.3000
69 C 43.4990 -9.9060 45.2390 C.3 1 UNL1 0.0147
70 C 43.5630 -11.0690 44.2680 C.3 1 UNL1 -0.0372
71 C 44.6800 -11.9950 44.6600 C.3 1 UNL1 -0.0519
72 C 45.1020 -12.7650 43.4250 C.3 1 UNL1 -0.0559
73 C 43.9700 -13.6010 42.8190 C.3 1 UNL1 -0.0653
74 C 41.0240 -9.4280 45.5940 C.3 1 UNL1 0.0147
75 C 41.1890 -8.7770 46.9820 C.3 1 UNL1 -0.0372
76 C 41.0170 -7.2490 47.0370 C.3 1 UNL1 -0.0519
77 C 41.5180 -6.8540 48.3990 C.3 1 UNL1 -0.0559
78 C 41.5470 -5.3450 48.4910 C.3 1 UNL1 -0.0653
@<TRIPOS>BOND
1 54 53 2
2 55 53 1
3 53 56 1
4 53 52 1
5 52 51 1
6 10 49 1
7 3 40 1
8 49 51 ar
9 49 47 ar
10 51 50 ar
11 40 1 1
12 40 2 1
13 40 38 1
14 8 47 1
15 47 46 ar
16 50 11 1
17 50 48 ar
18 38 39 2
19 38 41 am
20 46 48 ar
21 46 45 1
22 48 9 1
23 4 41 1
24 41 42 1
25 7 45 1
26 45 42 1
27 45 6 1
28 5 42 1
29 42 43 1
30 43 44 2
31 43 58 am
32 12 58 1
33 58 59 1
34 26 73 1
35 66 64 ar
36 17 63 1
37 27 73 1
38 25 72 1
39 73 72 1
40 73 28 1
41 13 59 1
42 59 60 1
43 59 62 1
44 20 70 1
45 64 63 1
46 64 65 ar
47 63 62 1
48 63 16 1
49 61 60 2
50 72 24 1
51 72 71 1
52 60 68 am
53 62 15 1
54 62 14 1
55 70 21 1
56 70 71 1
57 70 69 1
58 71 23 1
59 71 22 1
60 68 69 1
61 68 74 1
62 30 74 1
63 19 69 1
64 69 18 1
65 74 29 1
66 74 75 1
67 34 76 1
68 33 76 1
69 75 76 1
70 75 31 1
71 75 32 1
72 76 77 1
73 67 78 1
74 57 78 1
75 77 78 1
76 77 35 1
77 77 36 1
78 78 37 1
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