diff --git a/6a6k/6a6k_input_conf_0.sdf b/6a6k/6a6k_input_conf_0.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a757ab0ca2e17e09f5d4933c5251f3e62402d152 --- /dev/null +++ b/6a6k/6a6k_input_conf_0.sdf @@ -0,0 +1,155 @@ +6a6k_ligand + RDKit 3D + + 71 74 0 0 0 0 0 0 0 0999 V2000 + -0.7994 0.4014 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2512 0.3126 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3174 0.1119 1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2945 1.8097 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3972 2.4668 1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7235 2.4603 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4673 -0.6419 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9353 -0.6073 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9549 -0.3526 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8556 -1.3173 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8949 -2.0139 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6921 -2.6890 2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1631 -3.9812 2.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8311 -4.6096 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5538 -2.6541 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7401 1.4378 -2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1546 0.1201 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1123 -0.4838 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1465 -0.9311 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7812 -0.6461 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4116 1.2660 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7814 1.0247 -1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5200 0.1002 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5657 0.2923 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0481 -0.0003 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6977 0.4521 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9369 3.7489 1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3688 4.3916 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2625 3.7465 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0253 -3.9467 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7797 0.3596 -0.9417 N 0 0 0 0 0 4 0 0 0 0 0 0 + 2.8801 0.0066 -0.6847 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0594 4.4199 3.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9472 -1.1120 -1.9302 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5047 0.5432 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6484 0.0371 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0552 1.9714 2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6484 1.9669 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2109 -1.5506 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0752 0.1498 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9637 -0.4170 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8763 0.6744 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9336 -1.1638 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8916 -2.3570 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9485 -2.2129 2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0176 -4.4995 2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4278 -5.6192 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7011 -2.1542 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7287 2.2107 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7785 1.3010 -2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1955 1.8116 -2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0066 -0.5764 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1344 -0.5157 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1278 0.0994 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8456 -1.5168 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8240 -1.3357 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0523 -1.6284 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9351 -0.0078 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3618 -1.6031 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5199 2.0086 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7462 1.6934 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6930 0.3621 -2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1990 1.9885 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8739 0.3347 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7208 -0.1503 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7890 5.3921 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6006 4.2460 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7726 -4.4387 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9014 1.0029 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7888 3.8347 3.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9862 -0.1637 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 24 1 1 0 + 3 2 1 0 + 2 26 1 0 + 25 3 2 0 + 4 5 2 0 + 4 6 1 0 + 26 4 1 0 + 5 27 1 0 + 6 29 2 0 + 7 8 1 0 + 7 11 1 0 + 26 7 2 0 + 8 9 1 0 + 9 10 1 0 + 10 34 1 0 + 11 12 2 0 + 11 15 1 0 + 12 13 1 0 + 13 14 2 0 + 30 14 1 0 + 15 30 2 0 + 17 16 1 0 + 17 18 1 0 + 31 17 1 0 + 20 19 1 0 + 19 31 1 0 + 32 20 1 0 + 21 22 1 0 + 32 21 1 0 + 22 31 1 0 + 23 24 2 0 + 23 25 1 0 + 23 32 1 0 + 27 28 2 0 + 27 33 1 0 + 28 29 1 0 + 1 35 1 0 + 3 36 1 0 + 5 37 1 0 + 6 38 1 0 + 8 39 1 0 + 8 40 1 0 + 9 41 1 0 + 9 42 1 0 + 10 43 1 0 + 10 44 1 0 + 12 45 1 0 + 13 46 1 0 + 14 47 1 0 + 15 48 1 0 + 16 49 1 0 + 16 50 1 0 + 16 51 1 0 + 17 52 1 0 + 18 53 1 0 + 18 54 1 0 + 18 55 1 0 + 19 56 1 0 + 19 57 1 0 + 20 58 1 0 + 20 59 1 0 + 21 60 1 0 + 21 61 1 0 + 22 62 1 0 + 22 63 1 0 + 24 64 1 0 + 25 65 1 0 + 28 66 1 0 + 29 67 1 0 + 30 68 1 0 + 31 69 1 0 + 33 70 1 0 + 34 71 1 0 +M CHG 1 31 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a6k/6a6k_input_conf_1.sdf b/6a6k/6a6k_input_conf_1.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a54f1f1e3bc3a614cf028bb8ef4c10594bff0dfc --- /dev/null +++ b/6a6k/6a6k_input_conf_1.sdf @@ -0,0 +1,155 @@ +6a6k_ligand + RDKit 3D + + 71 74 0 0 0 0 0 0 0 0999 V2000 + -0.5721 0.4307 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2167 0.4724 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4425 0.4558 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3199 1.8680 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5268 2.8407 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6955 2.1389 1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4918 -0.4964 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0193 -0.4704 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7121 -1.4314 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4277 -1.1178 2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9173 -1.8125 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0274 -2.2737 -1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5067 -3.5184 -2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8734 -4.3130 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2771 -2.6194 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9377 -0.4654 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9406 0.5143 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9246 0.4405 -2.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2945 0.8991 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8346 0.6380 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4388 -1.0595 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9824 -1.1274 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6154 0.3130 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8223 0.3494 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9547 0.3769 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6984 0.5703 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1138 4.0554 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4972 4.3245 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2851 3.3620 2.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7576 -3.8640 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5472 0.2877 -0.7321 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.0150 0.2283 -0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3009 4.9678 -0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1360 -2.0224 3.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1523 0.4643 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9216 0.4988 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2398 2.6549 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5363 1.3990 2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4162 0.5340 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3466 -0.7169 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7961 -1.3836 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4384 -2.4714 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7579 -0.1055 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3637 -1.2024 2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5197 -1.6661 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6038 -3.8705 -3.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4785 -5.2864 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1870 -2.2854 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9392 -0.4142 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9523 -0.2303 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7277 -1.4991 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2134 1.5367 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1867 1.1320 -3.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6945 -0.5658 -3.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9047 0.7179 -3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4761 1.9743 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0109 0.4714 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8265 -0.1487 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4533 1.5588 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0791 -1.9166 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0255 -1.1462 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2762 -1.5870 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4215 -1.6888 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2822 0.3399 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4982 0.3487 2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9578 5.2698 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5820 3.5625 3.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2715 -4.4863 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8894 0.8292 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7629 5.7397 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9022 -2.9256 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 24 1 1 0 + 3 2 1 0 + 2 26 1 0 + 25 3 2 0 + 4 5 2 0 + 4 6 1 0 + 26 4 1 0 + 5 27 1 0 + 6 29 2 0 + 7 8 1 0 + 7 11 1 0 + 26 7 2 0 + 8 9 1 0 + 9 10 1 0 + 10 34 1 0 + 11 12 2 0 + 11 15 1 0 + 12 13 1 0 + 13 14 2 0 + 30 14 1 0 + 15 30 2 0 + 17 16 1 0 + 17 18 1 0 + 31 17 1 0 + 20 19 1 0 + 19 31 1 0 + 32 20 1 0 + 21 22 1 0 + 32 21 1 0 + 22 31 1 0 + 23 24 2 0 + 23 25 1 0 + 23 32 1 0 + 27 28 2 0 + 27 33 1 0 + 28 29 1 0 + 1 35 1 0 + 3 36 1 0 + 5 37 1 0 + 6 38 1 0 + 8 39 1 0 + 8 40 1 0 + 9 41 1 0 + 9 42 1 0 + 10 43 1 0 + 10 44 1 0 + 12 45 1 0 + 13 46 1 0 + 14 47 1 0 + 15 48 1 0 + 16 49 1 0 + 16 50 1 0 + 16 51 1 0 + 17 52 1 0 + 18 53 1 0 + 18 54 1 0 + 18 55 1 0 + 19 56 1 0 + 19 57 1 0 + 20 58 1 0 + 20 59 1 0 + 21 60 1 0 + 21 61 1 0 + 22 62 1 0 + 22 63 1 0 + 24 64 1 0 + 25 65 1 0 + 28 66 1 0 + 29 67 1 0 + 30 68 1 0 + 31 69 1 0 + 33 70 1 0 + 34 71 1 0 +M CHG 1 31 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a6k/6a6k_input_conf_2.sdf b/6a6k/6a6k_input_conf_2.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f21a6e15314bf1dc995f2c878969702c2ac12817 --- /dev/null +++ b/6a6k/6a6k_input_conf_2.sdf @@ -0,0 +1,155 @@ +6a6k_ligand + RDKit 3D + + 71 74 0 0 0 0 0 0 0 0999 V2000 + -0.5626 0.1538 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1796 0.5223 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3780 0.8291 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2641 1.9900 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7160 2.4391 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3565 2.8397 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4700 -0.4572 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9992 -0.3980 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6762 -0.6975 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8856 -2.1797 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9184 -1.8334 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1409 -2.6038 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6379 -3.9037 -1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9077 -4.4466 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1816 -2.3914 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0402 0.4219 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9452 -0.3433 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1715 -1.8511 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0901 1.4053 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5446 1.4447 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8475 0.1113 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2779 -0.3496 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6486 0.3922 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8319 0.0885 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0176 0.7570 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6605 0.6394 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2642 3.7116 1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3652 4.5548 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9079 4.1165 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6789 -3.6911 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5751 -0.0064 -0.9114 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.0476 0.3298 -0.2886 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6869 4.1053 2.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7072 -2.7575 0.6858 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1642 -0.0905 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8371 1.1314 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6455 1.8040 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0043 2.5089 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3960 -1.0568 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3258 0.5999 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1156 -0.2434 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6645 -0.2195 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9421 -2.7265 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3926 -2.2999 2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7100 -2.1972 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8232 -4.4933 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5234 -5.4611 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0066 -1.8182 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0090 0.2407 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1309 0.1080 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8644 1.5021 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9356 -0.0387 -2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3506 -2.3909 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2653 -2.2164 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0973 -2.1132 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5537 2.0824 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4228 1.6635 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1391 1.3458 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2330 2.4200 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4002 -0.6578 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9136 1.0398 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3558 -1.4376 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0280 0.1308 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2738 -0.2256 -2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5860 1.0214 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7896 5.5499 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9801 4.7686 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1165 -4.1156 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8916 -0.5980 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1169 4.9726 2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7804 -3.7052 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 24 1 1 0 + 3 2 1 0 + 2 26 1 0 + 25 3 2 0 + 4 5 2 0 + 4 6 1 0 + 26 4 1 0 + 5 27 1 0 + 6 29 2 0 + 7 8 1 0 + 7 11 1 0 + 26 7 2 0 + 8 9 1 0 + 9 10 1 0 + 10 34 1 0 + 11 12 2 0 + 11 15 1 0 + 12 13 1 0 + 13 14 2 0 + 30 14 1 0 + 15 30 2 0 + 17 16 1 0 + 17 18 1 0 + 31 17 1 0 + 20 19 1 0 + 19 31 1 0 + 32 20 1 0 + 21 22 1 0 + 32 21 1 0 + 22 31 1 0 + 23 24 2 0 + 23 25 1 0 + 23 32 1 0 + 27 28 2 0 + 27 33 1 0 + 28 29 1 0 + 1 35 1 0 + 3 36 1 0 + 5 37 1 0 + 6 38 1 0 + 8 39 1 0 + 8 40 1 0 + 9 41 1 0 + 9 42 1 0 + 10 43 1 0 + 10 44 1 0 + 12 45 1 0 + 13 46 1 0 + 14 47 1 0 + 15 48 1 0 + 16 49 1 0 + 16 50 1 0 + 16 51 1 0 + 17 52 1 0 + 18 53 1 0 + 18 54 1 0 + 18 55 1 0 + 19 56 1 0 + 19 57 1 0 + 20 58 1 0 + 20 59 1 0 + 21 60 1 0 + 21 61 1 0 + 22 62 1 0 + 22 63 1 0 + 24 64 1 0 + 25 65 1 0 + 28 66 1 0 + 29 67 1 0 + 30 68 1 0 + 31 69 1 0 + 33 70 1 0 + 34 71 1 0 +M CHG 1 31 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a6k/6a6k_input_conf_3.sdf b/6a6k/6a6k_input_conf_3.sdf new file mode 100644 index 0000000000000000000000000000000000000000..dfd2b975458d0e951f078ab58f8ea7b4f256f230 --- /dev/null +++ b/6a6k/6a6k_input_conf_3.sdf @@ -0,0 +1,155 @@ +6a6k_ligand + RDKit 3D + + 71 74 0 0 0 0 0 0 0 0999 V2000 + -0.2621 0.2144 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2164 0.4919 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7808 0.7845 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3660 1.8084 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4069 2.4549 2.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9529 2.4205 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3585 -0.6532 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8353 -0.7505 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7236 -1.4187 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8046 -0.6335 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6949 -1.9788 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4124 -2.7121 1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8021 -3.9650 1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4719 -4.4954 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3587 -2.5204 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7332 -2.1054 -1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8017 -0.7950 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8578 0.1492 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9092 0.4520 -2.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3715 0.6197 -2.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7731 1.3708 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2248 0.8275 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5648 0.5467 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1026 0.2306 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5869 0.8031 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6682 0.5048 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0379 3.6907 2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6219 4.2970 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5811 3.6608 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7498 -3.7742 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4393 -0.1487 -0.8342 N 0 0 0 0 0 4 0 0 0 0 0 0 + 2.9414 0.5460 -0.6012 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0986 4.3546 3.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6091 -1.3354 -2.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5732 -0.0302 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5024 0.9996 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9428 1.9895 2.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9227 1.9371 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2633 0.2311 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9254 -1.3182 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7366 -1.5286 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3889 -2.4427 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8175 -0.5034 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2453 0.3558 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6677 -2.3126 2.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5934 -4.5310 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0076 -5.4762 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5815 -1.9746 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5480 -1.9425 -2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9420 -2.7564 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6811 -2.6483 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0453 -1.0350 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8472 -0.3193 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9087 1.0838 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6686 0.3960 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1633 -0.2097 -2.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4067 1.4184 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9015 -0.1949 -2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0839 1.5729 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7757 2.4094 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4075 1.3983 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4077 0.2587 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9543 1.6377 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7978 -0.0404 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8484 1.0445 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1079 5.2635 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0353 4.1329 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 -4.1922 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7409 -0.8818 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7865 3.7648 4.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4953 -1.4376 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 24 1 1 0 + 3 2 1 0 + 2 26 1 0 + 25 3 2 0 + 4 5 2 0 + 4 6 1 0 + 26 4 1 0 + 5 27 1 0 + 6 29 2 0 + 7 8 1 0 + 7 11 1 0 + 26 7 2 0 + 8 9 1 0 + 9 10 1 0 + 10 34 1 0 + 11 12 2 0 + 11 15 1 0 + 12 13 1 0 + 13 14 2 0 + 30 14 1 0 + 15 30 2 0 + 17 16 1 0 + 17 18 1 0 + 31 17 1 0 + 20 19 1 0 + 19 31 1 0 + 32 20 1 0 + 21 22 1 0 + 32 21 1 0 + 22 31 1 0 + 23 24 2 0 + 23 25 1 0 + 23 32 1 0 + 27 28 2 0 + 27 33 1 0 + 28 29 1 0 + 1 35 1 0 + 3 36 1 0 + 5 37 1 0 + 6 38 1 0 + 8 39 1 0 + 8 40 1 0 + 9 41 1 0 + 9 42 1 0 + 10 43 1 0 + 10 44 1 0 + 12 45 1 0 + 13 46 1 0 + 14 47 1 0 + 15 48 1 0 + 16 49 1 0 + 16 50 1 0 + 16 51 1 0 + 17 52 1 0 + 18 53 1 0 + 18 54 1 0 + 18 55 1 0 + 19 56 1 0 + 19 57 1 0 + 20 58 1 0 + 20 59 1 0 + 21 60 1 0 + 21 61 1 0 + 22 62 1 0 + 22 63 1 0 + 24 64 1 0 + 25 65 1 0 + 28 66 1 0 + 29 67 1 0 + 30 68 1 0 + 31 69 1 0 + 33 70 1 0 + 34 71 1 0 +M CHG 1 31 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a6k/6a6k_input_conf_4.sdf b/6a6k/6a6k_input_conf_4.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6b6a2bfdd9f5a6cc9b48fb476ddbedfb7a796175 --- /dev/null +++ b/6a6k/6a6k_input_conf_4.sdf @@ -0,0 +1,155 @@ +6a6k_ligand + RDKit 3D + + 71 74 0 0 0 0 0 0 0 0999 V2000 + -0.2300 -0.3083 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1122 0.2345 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5995 0.7027 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1688 1.6587 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8066 2.3843 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1119 2.1921 2.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3604 -0.7717 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8415 -0.7719 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7446 -0.7796 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2122 -0.5839 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8351 -2.1227 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6602 -3.0699 1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1716 -4.3435 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8548 -4.6806 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5152 -2.4712 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3548 0.2738 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2757 0.3210 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1695 1.7070 -2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3251 0.7503 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9720 0.1852 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5641 0.1431 -1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9292 -0.5510 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6788 0.0683 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1388 -0.3934 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7726 0.6138 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5649 0.3343 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3877 3.6148 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3418 4.1431 1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6971 3.4299 2.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0255 -3.7449 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9414 -0.1424 -0.8683 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.0449 -0.0388 -0.4391 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0120 4.2752 -0.7764 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4212 0.6838 0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6046 -0.6847 2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2638 1.1382 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8611 1.9922 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6237 1.6401 3.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0843 0.0877 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0788 -1.6444 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4405 0.0208 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6320 -1.7289 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8377 -0.6366 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5512 -1.3580 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9041 -2.8210 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0435 -5.0743 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4839 -5.6761 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6523 -1.7531 -1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1780 1.0103 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4139 -0.7203 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3375 0.5008 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5390 -0.4145 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0319 2.4928 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3463 1.7675 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0943 1.9376 -2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1973 1.7501 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0281 0.7912 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5544 0.8936 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1413 -0.7697 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6572 1.2111 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8919 -0.3052 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8159 -1.6358 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3606 -0.3409 -2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7709 -0.8610 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1056 1.0095 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7972 5.1013 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6575 3.8335 3.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7841 -4.0091 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1374 -1.0285 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3961 5.0961 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0340 1.3624 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 24 1 1 0 + 3 2 1 0 + 2 26 1 0 + 25 3 2 0 + 4 5 2 0 + 4 6 1 0 + 26 4 1 0 + 5 27 1 0 + 6 29 2 0 + 7 8 1 0 + 7 11 1 0 + 26 7 2 0 + 8 9 1 0 + 9 10 1 0 + 10 34 1 0 + 11 12 2 0 + 11 15 1 0 + 12 13 1 0 + 13 14 2 0 + 30 14 1 0 + 15 30 2 0 + 17 16 1 0 + 17 18 1 0 + 31 17 1 0 + 20 19 1 0 + 19 31 1 0 + 32 20 1 0 + 21 22 1 0 + 32 21 1 0 + 22 31 1 0 + 23 24 2 0 + 23 25 1 0 + 23 32 1 0 + 27 28 2 0 + 27 33 1 0 + 28 29 1 0 + 1 35 1 0 + 3 36 1 0 + 5 37 1 0 + 6 38 1 0 + 8 39 1 0 + 8 40 1 0 + 9 41 1 0 + 9 42 1 0 + 10 43 1 0 + 10 44 1 0 + 12 45 1 0 + 13 46 1 0 + 14 47 1 0 + 15 48 1 0 + 16 49 1 0 + 16 50 1 0 + 16 51 1 0 + 17 52 1 0 + 18 53 1 0 + 18 54 1 0 + 18 55 1 0 + 19 56 1 0 + 19 57 1 0 + 20 58 1 0 + 20 59 1 0 + 21 60 1 0 + 21 61 1 0 + 22 62 1 0 + 22 63 1 0 + 24 64 1 0 + 25 65 1 0 + 28 66 1 0 + 29 67 1 0 + 30 68 1 0 + 31 69 1 0 + 33 70 1 0 + 34 71 1 0 +M CHG 1 31 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a6k/6a6k_input_conf_5.sdf b/6a6k/6a6k_input_conf_5.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6f53baf972a145f3116af1ccf37e63daa2a4fa8d --- /dev/null +++ b/6a6k/6a6k_input_conf_5.sdf @@ -0,0 +1,155 @@ +6a6k_ligand + RDKit 3D + + 71 74 0 0 0 0 0 0 0 0999 V2000 + -0.6145 0.2244 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2266 0.3492 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4213 0.3556 1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2466 1.8425 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4386 2.8234 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5502 2.1388 2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5587 -0.5099 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0821 -0.3860 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7772 -0.6273 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5751 -2.0212 2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0707 -1.8431 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3646 -2.6859 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9208 -3.9387 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1743 -4.3594 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3132 -2.2764 -1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1806 -0.6255 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1915 0.5366 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8925 1.0869 -2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0595 -0.9522 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6260 -0.4582 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8033 0.8138 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1168 1.2844 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6071 0.1124 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7775 0.0966 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9698 0.2350 1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7010 0.5140 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9458 4.0688 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2610 4.3617 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0599 3.3927 2.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8682 -3.5282 -2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9285 0.1011 -0.3256 N 0 0 0 0 0 4 0 0 0 0 0 0 + 2.9947 -0.0038 -0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1253 4.9867 -0.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3597 -2.1667 3.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2182 0.2257 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8690 0.4457 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2025 2.6182 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4021 1.3911 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3732 0.6086 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5222 -1.0704 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8530 -0.4524 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4623 0.1140 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5348 -2.1804 2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8661 -2.8013 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1607 -2.3749 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3828 -4.5871 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8354 -5.3373 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8490 -1.6376 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1271 -0.3047 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8060 -1.4689 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4026 -0.9884 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6307 1.3320 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8105 1.4817 -2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5061 0.3207 -3.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1703 1.9081 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5471 -1.2649 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0383 -1.8113 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0698 -1.2997 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6414 0.3547 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0326 0.2174 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2618 1.7123 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9074 1.9538 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7514 1.7997 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1864 0.0108 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5448 0.2164 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6601 5.3314 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3050 3.6097 3.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0685 -3.8545 -3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2520 -0.3781 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5179 5.7884 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2947 -2.1051 2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 24 1 1 0 + 3 2 1 0 + 2 26 1 0 + 25 3 2 0 + 4 5 2 0 + 4 6 1 0 + 26 4 1 0 + 5 27 1 0 + 6 29 2 0 + 7 8 1 0 + 7 11 1 0 + 26 7 2 0 + 8 9 1 0 + 9 10 1 0 + 10 34 1 0 + 11 12 2 0 + 11 15 1 0 + 12 13 1 0 + 13 14 2 0 + 30 14 1 0 + 15 30 2 0 + 17 16 1 0 + 17 18 1 0 + 31 17 1 0 + 20 19 1 0 + 19 31 1 0 + 32 20 1 0 + 21 22 1 0 + 32 21 1 0 + 22 31 1 0 + 23 24 2 0 + 23 25 1 0 + 23 32 1 0 + 27 28 2 0 + 27 33 1 0 + 28 29 1 0 + 1 35 1 0 + 3 36 1 0 + 5 37 1 0 + 6 38 1 0 + 8 39 1 0 + 8 40 1 0 + 9 41 1 0 + 9 42 1 0 + 10 43 1 0 + 10 44 1 0 + 12 45 1 0 + 13 46 1 0 + 14 47 1 0 + 15 48 1 0 + 16 49 1 0 + 16 50 1 0 + 16 51 1 0 + 17 52 1 0 + 18 53 1 0 + 18 54 1 0 + 18 55 1 0 + 19 56 1 0 + 19 57 1 0 + 20 58 1 0 + 20 59 1 0 + 21 60 1 0 + 21 61 1 0 + 22 62 1 0 + 22 63 1 0 + 24 64 1 0 + 25 65 1 0 + 28 66 1 0 + 29 67 1 0 + 30 68 1 0 + 31 69 1 0 + 33 70 1 0 + 34 71 1 0 +M CHG 1 31 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a6k/6a6k_input_conf_6.sdf b/6a6k/6a6k_input_conf_6.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ff544f7dada4b5627e65098cd89f7aa688cb88e0 --- /dev/null +++ b/6a6k/6a6k_input_conf_6.sdf @@ -0,0 +1,155 @@ +6a6k_ligand + RDKit 3D + + 71 74 0 0 0 0 0 0 0 0999 V2000 + -0.3864 0.6142 1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2152 0.3731 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6216 0.0292 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2568 1.9020 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5843 2.3504 1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4626 2.7471 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5484 -0.5162 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0704 -0.3892 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8428 -0.4813 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7588 -1.8376 1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0499 -1.9070 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2611 -2.5933 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8058 -3.9044 -1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1254 -4.5375 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3669 -2.5568 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0494 1.3000 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3331 0.1949 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9501 -1.1563 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1183 1.5066 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6827 1.3703 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6079 -0.5366 -1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0929 -0.8830 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6205 0.1797 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0064 0.5133 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7718 -0.0750 -1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6933 0.5406 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1307 3.6178 1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3505 4.4515 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0152 4.0143 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9038 -3.8640 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8400 0.1626 -0.4572 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.0259 0.1150 -0.3742 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4748 4.0863 2.9625 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6820 -1.8884 2.9359 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8157 0.8801 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2442 -0.1544 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4235 1.6983 2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2121 2.4116 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3316 0.5634 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4758 -1.1418 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9001 -0.2495 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5118 0.2914 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7671 -1.9962 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9791 -2.6569 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7761 -2.1109 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9820 -4.4303 -2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7673 -5.5556 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1969 -2.0492 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7572 2.2952 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1336 1.2330 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8619 1.2292 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4330 0.3816 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5011 -1.9811 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8358 -1.3701 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0240 -1.1627 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6614 2.2250 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1218 1.8369 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7465 1.3799 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1105 2.2539 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5270 0.1211 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0895 -1.4741 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6110 -0.9738 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1733 -1.8234 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6077 0.6854 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1594 -0.3313 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7889 5.4328 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1901 4.6614 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3770 -4.3568 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7129 -0.1597 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3097 3.3950 3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5788 -1.8061 2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 24 1 1 0 + 3 2 1 0 + 2 26 1 0 + 25 3 2 0 + 4 5 2 0 + 4 6 1 0 + 26 4 1 0 + 5 27 1 0 + 6 29 2 0 + 7 8 1 0 + 7 11 1 0 + 26 7 2 0 + 8 9 1 0 + 9 10 1 0 + 10 34 1 0 + 11 12 2 0 + 11 15 1 0 + 12 13 1 0 + 13 14 2 0 + 30 14 1 0 + 15 30 2 0 + 17 16 1 0 + 17 18 1 0 + 31 17 1 0 + 20 19 1 0 + 19 31 1 0 + 32 20 1 0 + 21 22 1 0 + 32 21 1 0 + 22 31 1 0 + 23 24 2 0 + 23 25 1 0 + 23 32 1 0 + 27 28 2 0 + 27 33 1 0 + 28 29 1 0 + 1 35 1 0 + 3 36 1 0 + 5 37 1 0 + 6 38 1 0 + 8 39 1 0 + 8 40 1 0 + 9 41 1 0 + 9 42 1 0 + 10 43 1 0 + 10 44 1 0 + 12 45 1 0 + 13 46 1 0 + 14 47 1 0 + 15 48 1 0 + 16 49 1 0 + 16 50 1 0 + 16 51 1 0 + 17 52 1 0 + 18 53 1 0 + 18 54 1 0 + 18 55 1 0 + 19 56 1 0 + 19 57 1 0 + 20 58 1 0 + 20 59 1 0 + 21 60 1 0 + 21 61 1 0 + 22 62 1 0 + 22 63 1 0 + 24 64 1 0 + 25 65 1 0 + 28 66 1 0 + 29 67 1 0 + 30 68 1 0 + 31 69 1 0 + 33 70 1 0 + 34 71 1 0 +M CHG 1 31 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a6k/6a6k_input_conf_7.sdf b/6a6k/6a6k_input_conf_7.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5626755ba7daa08cce9223ad33b559d264fc97f4 --- /dev/null +++ b/6a6k/6a6k_input_conf_7.sdf @@ -0,0 +1,155 @@ +6a6k_ligand + RDKit 3D + + 71 74 0 0 0 0 0 0 0 0999 V2000 + -0.6781 0.9557 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2378 0.5819 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3877 0.1799 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3601 1.9881 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2092 2.7612 1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1122 2.4939 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4586 -0.4745 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9444 -0.4841 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8858 -0.7681 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1406 -2.2490 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8569 -1.8293 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3677 -2.2930 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8150 -3.5706 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7460 -4.3977 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7820 -2.6707 1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7000 -0.1297 -2.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1881 -0.3973 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8611 0.5077 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1146 1.1543 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5789 1.1112 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4933 -0.9984 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0300 -0.9780 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5742 0.4588 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7082 0.8943 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9946 0.1217 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7089 0.6557 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8121 4.0125 1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5645 4.5145 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7146 3.7509 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2290 -3.9485 1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6736 -0.2684 -1.1750 N 0 0 0 0 0 4 0 0 0 0 0 0 + 2.9710 0.3720 -0.3212 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6392 4.7259 2.9312 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7447 -2.8411 0.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3192 1.2949 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7962 -0.0851 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6296 2.3921 2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2376 1.9090 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2313 0.4858 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1319 -1.1864 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8508 -0.2997 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5123 -0.2965 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8280 -2.3632 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2225 -2.7900 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4267 -1.6620 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4485 -3.9224 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3250 -5.3959 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1569 -2.3368 2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7706 -0.3527 -2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5667 0.9153 -2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1869 -0.7611 -3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4027 -1.4445 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7289 1.5679 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9395 0.3146 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4814 0.3312 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3999 1.6911 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5696 1.6245 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2152 2.1454 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3277 0.6315 -2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2118 -1.6280 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0887 -1.4675 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3327 -0.4354 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4246 -1.9985 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0759 1.1848 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6175 -0.1674 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0391 5.4892 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3028 4.1337 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1836 -4.5942 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3264 -0.7748 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1326 5.5599 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8681 -3.7854 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 24 1 1 0 + 3 2 1 0 + 2 26 1 0 + 25 3 2 0 + 4 5 2 0 + 4 6 1 0 + 26 4 1 0 + 5 27 1 0 + 6 29 2 0 + 7 8 1 0 + 7 11 1 0 + 26 7 2 0 + 8 9 1 0 + 9 10 1 0 + 10 34 1 0 + 11 12 2 0 + 11 15 1 0 + 12 13 1 0 + 13 14 2 0 + 30 14 1 0 + 15 30 2 0 + 17 16 1 0 + 17 18 1 0 + 31 17 1 0 + 20 19 1 0 + 19 31 1 0 + 32 20 1 0 + 21 22 1 0 + 32 21 1 0 + 22 31 1 0 + 23 24 2 0 + 23 25 1 0 + 23 32 1 0 + 27 28 2 0 + 27 33 1 0 + 28 29 1 0 + 1 35 1 0 + 3 36 1 0 + 5 37 1 0 + 6 38 1 0 + 8 39 1 0 + 8 40 1 0 + 9 41 1 0 + 9 42 1 0 + 10 43 1 0 + 10 44 1 0 + 12 45 1 0 + 13 46 1 0 + 14 47 1 0 + 15 48 1 0 + 16 49 1 0 + 16 50 1 0 + 16 51 1 0 + 17 52 1 0 + 18 53 1 0 + 18 54 1 0 + 18 55 1 0 + 19 56 1 0 + 19 57 1 0 + 20 58 1 0 + 20 59 1 0 + 21 60 1 0 + 21 61 1 0 + 22 62 1 0 + 22 63 1 0 + 24 64 1 0 + 25 65 1 0 + 28 66 1 0 + 29 67 1 0 + 30 68 1 0 + 31 69 1 0 + 33 70 1 0 + 34 71 1 0 +M CHG 1 31 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a6k/6a6k_input_conf_8.sdf b/6a6k/6a6k_input_conf_8.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b1d71f58b98e7b0ac23c166b9a31c78e1da99314 --- /dev/null +++ b/6a6k/6a6k_input_conf_8.sdf @@ -0,0 +1,155 @@ +6a6k_ligand + RDKit 3D + + 71 74 0 0 0 0 0 0 0 0999 V2000 + -0.2179 -0.0103 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1435 0.5284 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6879 1.0014 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1408 1.9848 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9709 2.6423 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8151 2.6145 2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3719 -0.4632 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8100 -0.4500 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8876 -0.5735 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2154 -2.0063 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8559 -1.8225 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5142 -2.1717 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0419 -3.4524 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9072 -4.3964 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7151 -2.7809 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6105 -0.8576 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1555 -0.0181 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7575 1.3833 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0495 1.1100 -1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5083 0.9865 -1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4565 -1.1825 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9393 -1.2863 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6082 0.3430 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1339 -0.0987 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6682 0.9068 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5802 0.6427 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4689 3.9058 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1502 4.5282 1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3212 3.8817 2.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2427 -4.0614 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6387 0.0498 -0.8223 N 0 0 0 0 0 4 0 0 0 0 0 0 + 2.9784 0.2234 -0.7262 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2824 4.5795 -0.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6708 -2.7382 0.9081 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5431 -0.3617 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3859 1.4439 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2199 2.1623 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1717 2.1179 2.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0012 0.4820 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9469 -1.2243 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8053 -0.1242 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6095 0.0045 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0153 -2.0043 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3533 -2.5186 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6278 -1.4497 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7904 -3.7158 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5504 -5.3971 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9759 -2.5379 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3557 -1.9142 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1650 -0.4991 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6994 -0.8136 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4749 -0.4828 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8436 1.3277 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3440 1.9255 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5829 1.9761 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3030 2.0835 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5273 0.9973 -2.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0986 2.0033 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2447 0.4837 -2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8501 -1.8414 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3889 -1.5501 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0417 -1.4923 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4321 -2.0790 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8170 -0.5008 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9513 1.2750 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5494 5.5139 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0704 4.3638 3.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1459 -4.7991 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2931 0.3453 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4375 4.0268 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8131 -3.6545 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 24 1 1 0 + 3 2 1 0 + 2 26 1 0 + 25 3 2 0 + 4 5 2 0 + 4 6 1 0 + 26 4 1 0 + 5 27 1 0 + 6 29 2 0 + 7 8 1 0 + 7 11 1 0 + 26 7 2 0 + 8 9 1 0 + 9 10 1 0 + 10 34 1 0 + 11 12 2 0 + 11 15 1 0 + 12 13 1 0 + 13 14 2 0 + 30 14 1 0 + 15 30 2 0 + 17 16 1 0 + 17 18 1 0 + 31 17 1 0 + 20 19 1 0 + 19 31 1 0 + 32 20 1 0 + 21 22 1 0 + 32 21 1 0 + 22 31 1 0 + 23 24 2 0 + 23 25 1 0 + 23 32 1 0 + 27 28 2 0 + 27 33 1 0 + 28 29 1 0 + 1 35 1 0 + 3 36 1 0 + 5 37 1 0 + 6 38 1 0 + 8 39 1 0 + 8 40 1 0 + 9 41 1 0 + 9 42 1 0 + 10 43 1 0 + 10 44 1 0 + 12 45 1 0 + 13 46 1 0 + 14 47 1 0 + 15 48 1 0 + 16 49 1 0 + 16 50 1 0 + 16 51 1 0 + 17 52 1 0 + 18 53 1 0 + 18 54 1 0 + 18 55 1 0 + 19 56 1 0 + 19 57 1 0 + 20 58 1 0 + 20 59 1 0 + 21 60 1 0 + 21 61 1 0 + 22 62 1 0 + 22 63 1 0 + 24 64 1 0 + 25 65 1 0 + 28 66 1 0 + 29 67 1 0 + 30 68 1 0 + 31 69 1 0 + 33 70 1 0 + 34 71 1 0 +M CHG 1 31 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a6k/6a6k_input_conf_9.sdf b/6a6k/6a6k_input_conf_9.sdf new file mode 100644 index 0000000000000000000000000000000000000000..61570f413225aa94388dac44b5338ef741d607b7 --- /dev/null +++ b/6a6k/6a6k_input_conf_9.sdf @@ -0,0 +1,155 @@ +6a6k_ligand + RDKit 3D + + 71 74 0 0 0 0 0 0 0 0999 V2000 + -0.3283 0.4468 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1192 0.3364 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4920 0.1392 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2058 1.7958 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5044 2.2325 1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4751 2.6375 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4010 -0.6324 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9266 -0.6047 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5067 -0.9945 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0293 -1.0625 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8466 -1.9949 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2590 -2.6856 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7463 -3.9705 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8153 -4.5733 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9114 -2.6087 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0538 -0.0980 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9097 0.7036 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1248 2.2073 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9911 -0.9840 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5834 -1.2296 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9454 0.3852 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4489 0.3599 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7156 0.1062 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0667 0.3370 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9018 0.0294 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5968 0.4613 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0711 3.4872 1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3481 4.3224 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0472 3.8951 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3971 -3.8935 -1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5815 0.3188 -0.9506 N 0 0 0 0 0 4 0 0 0 0 0 0 + 3.1103 0.0005 -0.2176 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3418 3.8688 3.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5714 0.2030 1.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7931 0.6160 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0845 0.0727 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3068 1.5978 2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2501 2.3126 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3036 0.3821 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3181 -1.2851 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1927 -0.2567 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1186 -1.9690 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4070 -1.3417 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3734 -1.8032 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2077 -2.2270 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3023 -4.5033 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4248 -5.5776 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3659 -2.0893 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8980 -1.1746 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9973 0.1512 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1815 0.1164 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8362 0.4745 -2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0198 2.5160 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2763 2.7690 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2653 2.5058 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6762 -1.8037 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9244 -0.8585 -2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6332 -2.0505 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9243 -1.5677 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6915 1.4060 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7831 -0.2863 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9435 -0.5340 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9540 1.2527 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6156 0.4231 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3394 -0.0920 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7935 5.3016 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2617 4.5388 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4586 -4.3659 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8755 1.0098 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8299 4.7084 3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5409 0.1151 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 24 1 1 0 + 3 2 1 0 + 2 26 1 0 + 25 3 2 0 + 4 5 2 0 + 4 6 1 0 + 26 4 1 0 + 5 27 1 0 + 6 29 2 0 + 7 8 1 0 + 7 11 1 0 + 26 7 2 0 + 8 9 1 0 + 9 10 1 0 + 10 34 1 0 + 11 12 2 0 + 11 15 1 0 + 12 13 1 0 + 13 14 2 0 + 30 14 1 0 + 15 30 2 0 + 17 16 1 0 + 17 18 1 0 + 31 17 1 0 + 20 19 1 0 + 19 31 1 0 + 32 20 1 0 + 21 22 1 0 + 32 21 1 0 + 22 31 1 0 + 23 24 2 0 + 23 25 1 0 + 23 32 1 0 + 27 28 2 0 + 27 33 1 0 + 28 29 1 0 + 1 35 1 0 + 3 36 1 0 + 5 37 1 0 + 6 38 1 0 + 8 39 1 0 + 8 40 1 0 + 9 41 1 0 + 9 42 1 0 + 10 43 1 0 + 10 44 1 0 + 12 45 1 0 + 13 46 1 0 + 14 47 1 0 + 15 48 1 0 + 16 49 1 0 + 16 50 1 0 + 16 51 1 0 + 17 52 1 0 + 18 53 1 0 + 18 54 1 0 + 18 55 1 0 + 19 56 1 0 + 19 57 1 0 + 20 58 1 0 + 20 59 1 0 + 21 60 1 0 + 21 61 1 0 + 22 62 1 0 + 22 63 1 0 + 24 64 1 0 + 25 65 1 0 + 28 66 1 0 + 29 67 1 0 + 30 68 1 0 + 31 69 1 0 + 33 70 1 0 + 34 71 1 0 +M CHG 1 31 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a73/6a73_input_conf_0.sdf b/6a73/6a73_input_conf_0.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9d3176df4d5e4e7956f51f2f0de97006e31ab1ce --- /dev/null +++ b/6a73/6a73_input_conf_0.sdf @@ -0,0 +1,95 @@ +6a73_ligand + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + -1.6420 0.0909 0.0493 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6581 1.4439 -0.3842 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7976 1.2655 0.5783 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6218 -0.1622 -0.0212 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5926 -1.4789 0.4136 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8952 -1.3703 -0.4524 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.1059 0.1808 -0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3883 -0.0488 0.8212 P 0 0 0 0 0 6 0 0 0 0 0 0 + -4.2221 0.8144 2.0785 O 0 0 0 0 0 1 0 0 0 0 0 0 + -4.5081 -1.5297 1.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6976 0.3631 0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3294 2.7780 -0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6149 3.9179 -1.4873 P 0 0 0 0 0 6 0 0 0 0 0 0 + -0.3147 4.3251 -2.1932 O 0 0 0 0 0 1 0 0 0 0 0 0 + -2.2349 5.1726 -0.8077 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6277 3.3973 -2.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6322 2.4901 0.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9758 3.3031 2.1984 P 0 0 0 0 0 6 0 0 0 0 0 0 + 0.6968 3.8389 2.8545 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8956 4.5074 1.8476 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7144 2.3937 3.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0492 -0.2987 0.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4382 -0.3558 -0.5467 P 0 0 0 0 0 6 0 0 0 0 0 0 + 4.5272 0.8594 -1.4795 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.4970 -1.6528 -1.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6645 -0.3482 0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1975 -2.8473 0.4372 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2110 -3.9459 1.7148 P 0 0 0 0 0 6 0 0 0 0 0 0 + -0.2175 -4.3503 2.0956 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1.9718 -5.2153 1.2395 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9370 -3.3659 2.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7294 -1.5148 -1.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4035 -2.6312 -3.0036 P 0 0 0 0 0 6 0 0 0 0 0 0 + -1.6030 -4.0081 -2.3645 O 0 0 0 0 0 1 0 0 0 0 0 0 + -0.4271 -2.7573 -4.2027 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7293 -2.0972 -3.5707 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6127 0.0700 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3750 1.3317 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4643 1.0225 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6418 -0.0969 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3348 -1.2993 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5317 -2.2025 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 1 0 + 3 17 1 0 + 4 5 1 0 + 4 22 1 0 + 5 6 1 0 + 5 27 1 0 + 6 32 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 2 0 + 8 11 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 13 16 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 18 21 2 0 + 22 23 1 0 + 23 24 1 0 + 23 25 2 0 + 23 26 2 0 + 27 28 1 0 + 28 29 1 0 + 28 30 2 0 + 28 31 2 0 + 32 33 1 0 + 33 34 1 0 + 33 35 2 0 + 33 36 2 0 + 1 37 1 1 + 2 38 1 6 + 3 39 1 1 + 4 40 1 6 + 5 41 1 1 + 6 42 1 1 +M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1 +M CHG 4 28 1 29 -1 33 1 34 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a73/6a73_input_conf_1.sdf b/6a73/6a73_input_conf_1.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5ed13a9cd414ef5bfd2770bb8c3ea8fc72a22b22 --- /dev/null +++ b/6a73/6a73_input_conf_1.sdf @@ -0,0 +1,95 @@ +6a73_ligand + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + -1.5583 0.1923 -0.4422 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7131 1.5559 0.0975 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0026 1.4263 0.0806 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6506 -0.1058 0.4749 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7796 -1.4349 -0.1075 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8808 -1.2323 0.1929 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8129 0.1639 -1.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2039 0.5688 -2.7853 P 0 0 0 0 0 6 0 0 0 0 0 0 + -3.2760 2.0895 -2.9929 O 0 0 0 0 0 1 0 0 0 0 0 0 + -4.4770 0.0442 -2.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0858 -0.0775 -4.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1811 1.9832 1.4839 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0756 3.3150 1.9797 P 0 0 0 0 0 6 0 0 0 0 0 0 + -3.5690 2.9500 2.0339 O 0 0 0 0 0 1 0 0 0 0 0 0 + -1.6432 3.6358 3.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8361 4.5450 1.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5906 2.0100 -1.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6363 3.3085 -1.4118 P 0 0 0 0 0 6 0 0 0 0 0 0 + 2.5991 4.2998 -0.2468 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2128 4.0284 -2.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0667 2.7856 -1.6463 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8430 -0.2197 1.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2283 -0.4516 2.9019 P 0 0 0 0 0 6 0 0 0 0 0 0 + 3.8127 -1.8514 2.6791 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2732 0.6362 2.6327 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7993 -0.3523 4.3905 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1304 -1.8503 -1.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1214 -3.1056 -2.0401 P 0 0 0 0 0 6 0 0 0 0 0 0 + 1.8670 -4.4089 -1.2733 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.5985 -2.6938 -1.9516 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8024 -3.3463 -3.5409 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7105 -2.4728 -0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5285 -3.4460 1.0522 P 0 0 0 0 0 6 0 0 0 0 0 0 + -1.5574 -4.0977 2.0448 O 0 0 0 0 0 1 0 0 0 0 0 0 + -3.6093 -2.6525 1.7969 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2247 -4.5753 0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5595 0.2509 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9722 2.3824 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3470 2.0972 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6537 -0.1530 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0733 -2.2928 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9339 -1.0842 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 1 0 + 3 17 1 0 + 4 5 1 0 + 4 22 1 0 + 5 6 1 0 + 5 27 1 0 + 6 32 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 2 0 + 8 11 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 13 16 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 18 21 2 0 + 22 23 1 0 + 23 24 1 0 + 23 25 2 0 + 23 26 2 0 + 27 28 1 0 + 28 29 1 0 + 28 30 2 0 + 28 31 2 0 + 32 33 1 0 + 33 34 1 0 + 33 35 2 0 + 33 36 2 0 + 1 37 1 1 + 2 38 1 6 + 3 39 1 1 + 4 40 1 6 + 5 41 1 1 + 6 42 1 1 +M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1 +M CHG 4 28 1 29 -1 33 1 34 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a73/6a73_input_conf_2.sdf b/6a73/6a73_input_conf_2.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cd4e94386f6bf93c5afd831b1bf16f153afd24d3 --- /dev/null +++ b/6a73/6a73_input_conf_2.sdf @@ -0,0 +1,95 @@ +6a73_ligand + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + -1.6408 0.0832 0.0407 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5589 1.3632 -0.4731 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7824 1.2575 0.5859 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.7733 -0.0506 -0.0189 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7843 -1.4114 -0.4227 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6807 -1.3103 0.4498 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.8290 -0.1555 -0.8484 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4726 -0.0457 -0.4759 P 0 0 0 0 0 6 0 0 0 0 0 0 + -5.1925 0.6595 -1.6536 O 0 0 0 0 0 1 0 0 0 0 0 0 + -5.0844 -1.4605 -0.4201 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7217 0.7150 0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1937 2.7132 -0.5893 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1806 3.7870 -1.8897 P 0 0 0 0 0 6 0 0 0 0 0 0 + -2.0701 5.0011 -1.4926 O 0 0 0 0 0 1 0 0 0 0 0 0 + 0.2363 4.2988 -2.1812 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7701 3.1453 -3.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5216 2.5262 0.8716 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6181 3.3728 2.3284 P 0 0 0 0 0 6 0 0 0 0 0 0 + 2.7151 4.4626 2.1570 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0027 2.4467 3.4873 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2931 4.0771 2.6525 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8783 -0.4103 0.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5293 -0.6046 0.7026 P 0 0 0 0 0 6 0 0 0 0 0 0 + 5.2329 -0.4186 2.0745 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0825 0.4130 -0.3027 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8304 -2.0472 0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5606 -1.5806 -1.8998 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1799 -2.7176 -2.9717 P 0 0 0 0 0 6 0 0 0 0 0 0 + 0.1067 -2.9644 -4.0625 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1.5103 -4.0485 -2.2908 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4046 -2.1223 -3.6902 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4195 -2.5998 0.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5061 -3.5602 2.0126 P 0 0 0 0 0 6 0 0 0 0 0 0 + -2.0869 -2.7689 3.1926 O 0 0 0 0 0 1 0 0 0 0 0 0 + -2.4393 -4.7610 1.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1241 -4.1204 2.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0734 0.4271 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2246 1.1083 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4129 0.9444 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2650 0.3053 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3050 -2.3140 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3362 -1.0896 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 1 0 + 3 17 1 0 + 4 5 1 0 + 4 22 1 0 + 5 6 1 0 + 5 27 1 0 + 6 32 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 2 0 + 8 11 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 13 16 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 18 21 2 0 + 22 23 1 0 + 23 24 1 0 + 23 25 2 0 + 23 26 2 0 + 27 28 1 0 + 28 29 1 0 + 28 30 2 0 + 28 31 2 0 + 32 33 1 0 + 33 34 1 0 + 33 35 2 0 + 33 36 2 0 + 1 37 1 1 + 2 38 1 6 + 3 39 1 1 + 4 40 1 6 + 5 41 1 1 + 6 42 1 1 +M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1 +M CHG 4 28 1 29 -1 33 1 34 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a73/6a73_input_conf_3.sdf b/6a73/6a73_input_conf_3.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5c4857580508e29b0af6f4c3f1732659e7963222 --- /dev/null +++ b/6a73/6a73_input_conf_3.sdf @@ -0,0 +1,95 @@ +6a73_ligand + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + -1.5053 0.3942 -0.6879 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.8687 1.4285 0.4732 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8598 1.3475 0.6184 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4987 -0.0882 -0.1433 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.4856 -1.3340 0.4001 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.0065 -1.2574 -0.4568 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.3400 0.9045 -2.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4248 1.7867 -3.0310 P 0 0 0 0 0 6 0 0 0 0 0 0 + -1.9782 1.6391 -4.5104 O 0 0 0 0 0 1 0 0 0 0 0 0 + -2.3323 3.2775 -2.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8640 1.2806 -2.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5039 1.2011 1.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7687 1.9797 2.6085 P 0 0 0 0 0 6 0 0 0 0 0 0 + -2.4914 1.8761 4.1317 O 0 0 0 0 0 1 0 0 0 0 0 0 + -4.0787 1.2237 2.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8909 3.4530 2.2178 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5617 2.6221 0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2326 3.8443 1.1469 P 0 0 0 0 0 6 0 0 0 0 0 0 + 3.3436 4.5303 0.3063 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1.1830 4.9333 1.4219 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8273 3.3060 2.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9656 -0.2935 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2291 -0.5033 -0.9847 P 0 0 0 0 0 6 0 0 0 0 0 0 + 4.2493 0.6035 -2.0460 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.5527 -0.4439 -0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1623 -1.8792 -1.6627 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0657 -2.6981 0.5819 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1892 -3.5955 2.0034 P 0 0 0 0 0 6 0 0 0 0 0 0 + 1.8649 -4.9516 1.6518 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.0678 -2.8764 3.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2002 -3.8792 2.5903 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1323 -2.1150 -1.6884 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2329 -3.3424 -2.0374 P 0 0 0 0 0 6 0 0 0 0 0 0 + -2.4830 -3.3280 -3.5690 O 0 0 0 0 0 1 0 0 0 0 0 0 + -3.5543 -3.1640 -1.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6113 -4.7187 -1.7362 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5900 0.3692 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1094 2.4577 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0849 1.2416 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3844 0.0287 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2243 -1.0370 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7264 -1.6845 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 1 0 + 3 17 1 0 + 4 5 1 0 + 4 22 1 0 + 5 6 1 0 + 5 27 1 0 + 6 32 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 2 0 + 8 11 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 13 16 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 18 21 2 0 + 22 23 1 0 + 23 24 1 0 + 23 25 2 0 + 23 26 2 0 + 27 28 1 0 + 28 29 1 0 + 28 30 2 0 + 28 31 2 0 + 32 33 1 0 + 33 34 1 0 + 33 35 2 0 + 33 36 2 0 + 1 37 1 1 + 2 38 1 6 + 3 39 1 1 + 4 40 1 6 + 5 41 1 1 + 6 42 1 1 +M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1 +M CHG 4 28 1 29 -1 33 1 34 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a73/6a73_input_conf_4.sdf b/6a73/6a73_input_conf_4.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d87dd7826ac28d79a29cd2ba67a7acf6a8f2752b --- /dev/null +++ b/6a73/6a73_input_conf_4.sdf @@ -0,0 +1,95 @@ +6a73_ligand + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + -1.4384 0.1621 -0.8335 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5909 1.6164 -0.4339 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7714 1.2560 0.6019 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5400 -0.1107 -0.0861 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5724 -1.4786 0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0 + -1.1050 -1.0183 0.3552 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.1656 -0.3347 -2.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1416 -0.3302 -3.5945 P 0 0 0 0 0 6 0 0 0 0 0 0 + -1.7725 -1.5788 -4.4355 O 0 0 0 0 0 1 0 0 0 0 0 0 + -1.7969 0.8965 -4.4587 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6330 -0.3854 -3.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4987 2.6612 0.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1281 4.0780 -0.4709 P 0 0 0 0 0 6 0 0 0 0 0 0 + -2.5086 5.0063 0.7144 O 0 0 0 0 0 1 0 0 0 0 0 0 + -1.1194 4.7906 -1.3804 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4418 3.7807 -1.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6402 2.4289 0.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0355 3.0431 2.4505 P 0 0 0 0 0 6 0 0 0 0 0 0 + 0.7840 3.2503 3.3106 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.0165 2.1197 3.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7375 4.4133 2.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0058 -0.2403 0.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3048 -0.0546 -0.8739 P 0 0 0 0 0 6 0 0 0 0 0 0 + 4.4082 1.3873 -1.3886 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2036 -1.0224 -2.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5997 -0.3860 -0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9360 -2.7988 -0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4543 -4.2184 0.5624 P 0 0 0 0 0 6 0 0 0 0 0 0 + 1.9133 -3.9751 2.0056 O 0 0 0 0 0 1 0 0 0 0 0 0 + 0.3288 -5.2717 0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6111 -4.8200 -0.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1078 -2.1243 0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2993 -2.3264 1.6435 P 0 0 0 0 0 6 0 0 0 0 0 0 + -2.6791 -2.4057 3.0453 O 0 0 0 0 0 1 0 0 0 0 0 0 + -4.0412 -3.6570 1.3374 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3238 -1.1896 1.5684 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5113 0.3782 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1945 2.0532 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3594 0.9583 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4479 -0.0499 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7921 -1.6087 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2561 -0.4636 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 1 0 + 3 17 1 0 + 4 5 1 0 + 4 22 1 0 + 5 6 1 0 + 5 27 1 0 + 6 32 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 2 0 + 8 11 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 13 16 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 18 21 2 0 + 22 23 1 0 + 23 24 1 0 + 23 25 2 0 + 23 26 2 0 + 27 28 1 0 + 28 29 1 0 + 28 30 2 0 + 28 31 2 0 + 32 33 1 0 + 33 34 1 0 + 33 35 2 0 + 33 36 2 0 + 1 37 1 6 + 2 38 1 6 + 3 39 1 1 + 4 40 1 6 + 5 41 1 1 + 6 42 1 1 +M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1 +M CHG 4 28 1 29 -1 33 1 34 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a73/6a73_input_conf_5.sdf b/6a73/6a73_input_conf_5.sdf new file mode 100644 index 0000000000000000000000000000000000000000..db98c7cbf12d4b7023b560d9f2f1de8d0ad51ca7 --- /dev/null +++ b/6a73/6a73_input_conf_5.sdf @@ -0,0 +1,95 @@ +6a73_ligand + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + -1.5058 0.0669 0.1439 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6765 1.4847 -0.3175 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0374 1.3121 -0.0772 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5068 -0.0930 0.7407 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.6741 -1.5360 0.3003 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7879 -1.2788 -0.5535 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.0011 0.1060 -0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2048 -0.3812 1.0317 P 0 0 0 0 0 6 0 0 0 0 0 0 + -5.5745 -0.0689 0.3644 O 0 0 0 0 0 1 0 0 0 0 0 0 + -4.1271 -1.8908 1.2865 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1191 0.3887 2.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2310 2.7149 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8055 4.1770 -0.2021 P 0 0 0 0 0 6 0 0 0 0 0 0 + -2.8404 4.7201 0.8211 O 0 0 0 0 0 1 0 0 0 0 0 0 + -0.6709 5.2150 -0.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4637 4.0341 -1.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7847 1.5011 -1.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1578 2.3888 -1.7603 P 0 0 0 0 0 6 0 0 0 0 0 0 + 4.3737 1.4457 -1.8216 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.9627 2.9539 -3.1929 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4068 3.5408 -0.7852 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3761 0.1044 2.2495 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5245 0.3475 3.4462 P 0 0 0 0 0 6 0 0 0 0 0 0 + 2.1048 -0.5155 4.6639 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4599 1.8150 3.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9397 -0.0207 3.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5416 -2.6370 -0.2634 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9631 -4.1276 0.3898 P 0 0 0 0 0 6 0 0 0 0 0 0 + 3.2947 -4.0097 1.1506 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2366 -5.1007 -0.7879 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8560 -4.6930 1.2863 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6609 -1.2510 -2.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4507 -2.1890 -3.2051 P 0 0 0 0 0 6 0 0 0 0 0 0 + -0.4376 -2.4823 -4.3425 O 0 0 0 0 0 1 0 0 0 0 0 0 + -1.9822 -3.5082 -2.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5896 -1.3697 -3.8435 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3791 -0.0148 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8589 1.6522 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3338 2.1605 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5711 -0.2633 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3418 -1.9376 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4245 -2.1445 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 1 0 + 3 17 1 0 + 4 5 1 0 + 4 22 1 0 + 5 6 1 0 + 5 27 1 0 + 6 32 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 2 0 + 8 11 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 13 16 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 18 21 2 0 + 22 23 1 0 + 23 24 1 0 + 23 25 2 0 + 23 26 2 0 + 27 28 1 0 + 28 29 1 0 + 28 30 2 0 + 28 31 2 0 + 32 33 1 0 + 33 34 1 0 + 33 35 2 0 + 33 36 2 0 + 1 37 1 1 + 2 38 1 6 + 3 39 1 1 + 4 40 1 1 + 5 41 1 1 + 6 42 1 6 +M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1 +M CHG 4 28 1 29 -1 33 1 34 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a73/6a73_input_conf_6.sdf b/6a73/6a73_input_conf_6.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1a5a417b6fa274ce66d3a7999b77ab600ae7e1ce --- /dev/null +++ b/6a73/6a73_input_conf_6.sdf @@ -0,0 +1,95 @@ +6a73_ligand + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + -1.6390 0.1330 0.0685 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.6271 1.4581 -0.3865 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8349 1.2505 0.5603 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6166 -0.2010 -0.0388 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5609 -1.4889 0.4181 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.9343 -1.3500 -0.4307 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.1036 0.2568 -0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3789 0.0674 0.8724 P 0 0 0 0 0 6 0 0 0 0 0 0 + -5.6860 0.5047 0.1551 O 0 0 0 0 0 1 0 0 0 0 0 0 + -4.5302 -1.4069 1.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1776 0.9369 2.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2639 2.8092 -0.2817 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5348 3.9473 -1.4967 P 0 0 0 0 0 6 0 0 0 0 0 0 + -2.5730 3.4453 -2.5092 O 0 0 0 0 0 1 0 0 0 0 0 0 + -0.2333 4.3159 -2.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1143 5.2223 -0.8192 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7013 2.4553 0.7211 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0816 3.2690 2.1527 P 0 0 0 0 0 6 0 0 0 0 0 0 + 0.8240 3.8417 2.8191 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.8080 2.3478 3.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0276 4.4472 1.7833 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0455 -0.3692 0.3746 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4206 -0.4671 -0.5974 P 0 0 0 0 0 6 0 0 0 0 0 0 + 4.4373 -1.7706 -1.4074 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5278 0.7392 -1.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6585 -0.4831 0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1323 -2.8715 0.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1353 -3.9610 1.7300 P 0 0 0 0 0 6 0 0 0 0 0 0 + 1.8930 -3.3913 2.9368 O 0 0 0 0 0 1 0 0 0 0 0 0 + -0.2977 -4.3256 2.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8566 -5.2530 1.2538 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7903 -1.5101 -1.9166 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5051 -2.6177 -2.9651 P 0 0 0 0 0 6 0 0 0 0 0 0 + -2.8177 -2.0495 -3.5297 O 0 0 0 0 0 1 0 0 0 0 0 0 + -1.7422 -3.9805 -2.3089 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5415 -2.7868 -4.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5975 0.1193 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3594 1.3315 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5077 1.0225 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6246 -0.1438 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3205 -1.2956 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5870 -2.1638 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 1 0 + 3 17 1 0 + 4 5 1 0 + 4 22 1 0 + 5 6 1 0 + 5 27 1 0 + 6 32 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 2 0 + 8 11 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 13 16 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 18 21 2 0 + 22 23 1 0 + 23 24 1 0 + 23 25 2 0 + 23 26 2 0 + 27 28 1 0 + 28 29 1 0 + 28 30 2 0 + 28 31 2 0 + 32 33 1 0 + 33 34 1 0 + 33 35 2 0 + 33 36 2 0 + 1 37 1 1 + 2 38 1 6 + 3 39 1 1 + 4 40 1 6 + 5 41 1 1 + 6 42 1 1 +M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1 +M CHG 4 28 1 29 -1 33 1 34 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a73/6a73_input_conf_7.sdf b/6a73/6a73_input_conf_7.sdf new file mode 100644 index 0000000000000000000000000000000000000000..275103200df79f1a36719d634cc42098b10ab3bd --- /dev/null +++ b/6a73/6a73_input_conf_7.sdf @@ -0,0 +1,95 @@ +6a73_ligand + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + -1.5377 0.2115 -0.5159 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7436 1.5320 0.1812 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.9742 1.4254 0.2311 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6229 -0.1179 0.5441 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.7966 -1.4183 -0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8801 -1.2528 0.0459 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.7009 0.3017 -2.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0408 0.7697 -2.9165 P 0 0 0 0 0 6 0 0 0 0 0 0 + -3.1505 2.3013 -2.9553 O 0 0 0 0 0 1 0 0 0 0 0 0 + -4.3391 0.1373 -2.4011 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8046 0.2904 -4.3748 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2828 1.8308 1.5744 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2377 3.0934 2.1349 P 0 0 0 0 0 6 0 0 0 0 0 0 + -1.9489 3.2389 3.6529 O 0 0 0 0 0 1 0 0 0 0 0 0 + -1.9232 4.4196 1.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7253 2.7307 1.9987 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6021 2.0970 -0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6668 3.3944 -1.0725 P 0 0 0 0 0 6 0 0 0 0 0 0 + 4.1194 2.8979 -0.9858 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4896 4.0284 -2.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3831 4.4587 -0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7451 -0.3634 2.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0949 -0.5349 3.0263 P 0 0 0 0 0 6 0 0 0 0 0 0 + 3.7158 0.8335 3.3400 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.5983 -1.1366 4.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1283 -1.4883 2.4207 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2296 -1.7543 -1.5729 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2432 -2.9874 -2.1142 P 0 0 0 0 0 6 0 0 0 0 0 0 + 1.8236 -3.3357 -3.5678 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6936 -2.4784 -2.1842 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1462 -4.2492 -1.2501 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6781 -2.4789 -0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5416 -3.5421 0.6392 P 0 0 0 0 0 6 0 0 0 0 0 0 + -3.1591 -4.6233 -0.2933 O 0 0 0 0 0 1 0 0 0 0 0 0 + -3.6865 -2.8234 1.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6214 -4.2440 1.6457 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5644 0.2257 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9846 2.4107 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2766 2.0473 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6455 -0.1258 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0641 -2.3078 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9968 -1.1881 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 1 0 + 3 17 1 0 + 4 5 1 0 + 4 22 1 0 + 5 6 1 0 + 5 27 1 0 + 6 32 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 2 0 + 8 11 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 13 16 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 18 21 2 0 + 22 23 1 0 + 23 24 1 0 + 23 25 2 0 + 23 26 2 0 + 27 28 1 0 + 28 29 1 0 + 28 30 2 0 + 28 31 2 0 + 32 33 1 0 + 33 34 1 0 + 33 35 2 0 + 33 36 2 0 + 1 37 1 1 + 2 38 1 6 + 3 39 1 1 + 4 40 1 6 + 5 41 1 1 + 6 42 1 1 +M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1 +M CHG 4 28 1 29 -1 33 1 34 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a73/6a73_input_conf_8.sdf b/6a73/6a73_input_conf_8.sdf new file mode 100644 index 0000000000000000000000000000000000000000..865c4d6fd84ede47b0e6d193e9a1438015a8df80 --- /dev/null +++ b/6a73/6a73_input_conf_8.sdf @@ -0,0 +1,95 @@ +6a73_ligand + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + -1.4676 0.0734 0.1189 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5083 1.3390 -0.4736 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8848 1.3508 0.5793 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5097 -0.2507 0.8247 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.9528 -1.3789 -0.2888 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7849 -1.4276 -0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.9521 0.1870 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0934 0.2374 1.2405 P 0 0 0 0 0 6 0 0 0 0 0 0 + -3.8811 1.4647 2.1376 O 0 0 0 0 0 1 0 0 0 0 0 0 + -5.5001 0.3523 0.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0462 -1.0488 2.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1905 2.6737 -0.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5651 3.5954 -1.9320 P 0 0 0 0 0 6 0 0 0 0 0 0 + -2.0625 4.9790 -1.4208 O 0 0 0 0 0 1 0 0 0 0 0 0 + -2.7047 2.9624 -2.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3389 3.8074 -2.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9416 2.3580 0.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7055 3.5446 1.0993 P 0 0 0 0 0 6 0 0 0 0 0 0 + 3.9868 2.9781 1.7317 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.1717 4.6623 0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7773 4.1377 2.1662 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2347 -0.6904 2.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1984 -1.4774 3.3731 P 0 0 0 0 0 6 0 0 0 0 0 0 + 1.7293 -1.0065 4.7753 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.6852 -1.1612 3.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9420 -2.9909 3.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6434 -1.2890 -1.6208 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9717 -2.1580 -2.1841 P 0 0 0 0 0 6 0 0 0 0 0 0 + 2.9787 -2.0352 -3.7317 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.2710 -1.5196 -1.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9026 -3.6382 -1.7909 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3176 -2.0327 -1.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0680 -3.5203 -1.9029 P 0 0 0 0 0 6 0 0 0 0 0 0 + -1.6466 -4.5627 -0.8610 O 0 0 0 0 0 1 0 0 0 0 0 0 + -3.5984 -3.3505 -1.9195 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6901 -4.0011 -3.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3020 0.0991 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1624 1.0926 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5187 1.7020 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5983 -0.1790 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2265 -2.3673 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0999 -2.1212 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 1 0 + 3 17 1 0 + 4 5 1 0 + 4 22 1 0 + 5 6 1 0 + 5 27 1 0 + 6 32 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 2 0 + 8 11 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 13 16 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 18 21 2 0 + 22 23 1 0 + 23 24 1 0 + 23 25 2 0 + 23 26 2 0 + 27 28 1 0 + 28 29 1 0 + 28 30 2 0 + 28 31 2 0 + 32 33 1 0 + 33 34 1 0 + 33 35 2 0 + 33 36 2 0 + 1 37 1 1 + 2 38 1 6 + 3 39 1 1 + 4 40 1 1 + 5 41 1 1 + 6 42 1 1 +M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1 +M CHG 4 28 1 29 -1 33 1 34 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a73/6a73_input_conf_9.sdf b/6a73/6a73_input_conf_9.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b736dd4dbf32f33fe63bff3e5f5039c8715e4b1e --- /dev/null +++ b/6a73/6a73_input_conf_9.sdf @@ -0,0 +1,95 @@ +6a73_ligand + RDKit 3D + + 42 42 0 0 0 0 0 0 0 0999 V2000 + -1.6984 0.1030 -0.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.7241 1.4611 0.4061 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8777 1.4201 -0.1377 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6595 -0.1279 -0.0051 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.5484 -1.3385 0.4536 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.8154 -1.2740 -0.5202 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.9112 0.4136 -0.8593 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5464 0.3537 -0.4739 P 0 0 0 0 0 6 0 0 0 0 0 0 + -5.0231 1.7346 0.0075 O 0 0 0 0 0 1 0 0 0 0 0 0 + -4.8506 -0.7343 0.5619 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3316 0.0707 -1.7823 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7642 1.6395 1.9224 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1374 2.9637 2.8800 P 0 0 0 0 0 6 0 0 0 0 0 0 + -1.8827 4.0608 2.1201 O 0 0 0 0 0 1 0 0 0 0 0 0 + 0.1602 3.5126 3.5041 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0028 2.4459 4.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0301 1.9803 -1.5396 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4526 3.5096 -2.0852 P 0 0 0 0 0 6 0 0 0 0 0 0 + 2.2883 3.3219 -3.3797 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.2669 4.3022 -1.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1801 4.2763 -2.4903 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8590 -0.0824 0.9355 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5098 -0.1659 0.6361 P 0 0 0 0 0 6 0 0 0 0 0 0 + 4.8425 -1.0212 -0.5913 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0926 1.2510 0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1809 -0.7743 1.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1227 -2.7254 0.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8905 -3.8499 1.8133 P 0 0 0 0 0 6 0 0 0 0 0 0 + -0.5759 -4.2921 1.8757 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1.3379 -3.2925 3.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7612 -5.0939 1.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5693 -1.3696 -1.9952 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9647 -2.6104 -3.0679 P 0 0 0 0 0 6 0 0 0 0 0 0 + -1.3767 -1.9557 -4.4124 O 0 0 0 0 0 1 0 0 0 0 0 0 + -2.1055 -3.4947 -2.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2903 -3.4540 -3.3663 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1266 -0.2045 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2076 2.3475 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4509 2.0961 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0643 -0.3938 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2385 -1.0896 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4379 -2.1431 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 1 7 1 0 + 2 3 1 0 + 2 12 1 0 + 3 4 1 0 + 3 17 1 0 + 4 5 1 0 + 4 22 1 0 + 5 6 1 0 + 5 27 1 0 + 6 32 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 2 0 + 8 11 2 0 + 12 13 1 0 + 13 14 1 0 + 13 15 2 0 + 13 16 2 0 + 17 18 1 0 + 18 19 1 0 + 18 20 2 0 + 18 21 2 0 + 22 23 1 0 + 23 24 1 0 + 23 25 2 0 + 23 26 2 0 + 27 28 1 0 + 28 29 1 0 + 28 30 2 0 + 28 31 2 0 + 32 33 1 0 + 33 34 1 0 + 33 35 2 0 + 33 36 2 0 + 1 37 1 1 + 2 38 1 6 + 3 39 1 1 + 4 40 1 6 + 5 41 1 1 + 6 42 1 1 +M CHG 8 8 1 9 -1 13 1 14 -1 18 1 19 -1 23 1 24 -1 +M CHG 4 28 1 29 -1 33 1 34 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a87/6a87_input_conf_0.sdf b/6a87/6a87_input_conf_0.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3332e3f7323524cab22a96bff285bcd634877262 --- /dev/null +++ b/6a87/6a87_input_conf_0.sdf @@ -0,0 +1,116 @@ +6a87_ligand + RDKit 3D + + 53 54 0 0 0 0 0 0 0 0999 V2000 + 2.3771 -0.0075 1.2612 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8643 -0.0674 -0.2070 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.8762 1.3470 -0.8437 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.0674 2.3668 -0.0361 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8086 1.7340 0.5724 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2403 1.3451 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6618 -1.0646 -1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0426 -1.6641 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1780 -0.7100 -0.3694 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3555 1.2737 -2.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9086 2.8734 1.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0819 0.5823 1.3938 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4715 1.1052 0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0404 -0.8758 -2.6475 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4573 0.4591 -0.6015 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.2655 -1.0844 -0.5144 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.6029 -1.7769 -0.7509 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.6380 -1.3249 0.3104 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.3332 0.1008 0.8416 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.5718 0.8198 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7721 -1.4897 0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0804 -1.5029 -2.0795 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9430 -1.4091 -0.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7602 0.9062 -0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6448 -1.5947 3.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2853 -1.7060 1.9760 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0791 0.5670 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1581 -0.6847 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9092 1.7161 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7917 3.2218 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3482 2.4593 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3962 2.1597 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0571 0.4406 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3071 -1.9997 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0768 -2.5291 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7699 -0.9118 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8171 -0.7166 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8963 0.5989 -2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3571 3.4393 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3589 0.7898 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5179 -1.3971 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4862 -2.8653 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6348 -2.0102 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6103 0.0464 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3104 0.9745 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3064 1.8174 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0384 0.2615 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0967 -0.8254 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9136 -0.9973 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1386 -2.3618 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6052 -1.4556 2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4782 -0.7639 3.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6967 -2.5273 3.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 + 1 12 1 0 + 1 26 1 0 + 2 3 1 0 + 9 2 1 0 + 3 4 1 0 + 3 10 1 0 + 4 5 1 0 + 4 11 1 0 + 5 6 1 0 + 12 5 1 0 + 6 13 1 0 + 7 8 1 0 + 7 9 1 0 + 7 14 2 0 + 13 15 1 0 + 15 16 1 0 + 15 24 1 0 + 16 17 1 0 + 16 21 1 0 + 17 18 1 0 + 17 22 1 0 + 18 19 1 0 + 18 23 1 0 + 19 20 1 0 + 19 24 1 0 + 26 25 1 0 + 1 27 1 1 + 2 28 1 6 + 3 29 1 6 + 4 30 1 6 + 5 31 1 1 + 6 32 1 0 + 6 33 1 0 + 8 34 1 0 + 8 35 1 0 + 8 36 1 0 + 9 37 1 0 + 10 38 1 0 + 11 39 1 0 + 15 40 1 6 + 16 41 1 6 + 17 42 1 6 + 18 43 1 1 + 19 44 1 1 + 20 45 1 0 + 20 46 1 0 + 20 47 1 0 + 21 48 1 0 + 22 49 1 0 + 23 50 1 0 + 25 51 1 0 + 25 52 1 0 + 25 53 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a87/6a87_input_conf_1.sdf b/6a87/6a87_input_conf_1.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e9d1731d27cec528b831b1d7ded0a3a4a1e531be --- /dev/null +++ b/6a87/6a87_input_conf_1.sdf @@ -0,0 +1,116 @@ +6a87_ligand + RDKit 3D + + 53 54 0 0 0 0 0 0 0 0999 V2000 + 2.8933 0.2612 0.9209 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5405 -0.2428 -0.4119 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6098 0.0105 -1.6126 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1440 -0.0703 -1.2096 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8723 1.0681 -0.2130 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.4623 0.8703 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9456 0.2153 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2222 0.7709 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8503 0.3776 -0.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8945 -0.9309 -2.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3362 0.0500 -2.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9401 1.3174 0.7087 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5392 0.9561 -0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8975 -0.3000 1.2069 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7443 0.3916 0.1130 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.9321 0.8965 -0.7430 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.0856 -0.1174 -0.7454 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.1014 -0.9138 0.5571 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.7700 -1.6893 0.6878 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.3922 -2.0251 2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5552 1.1222 -2.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3338 0.5779 -0.8939 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2905 0.0113 1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6606 -1.0290 0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6400 -1.8587 2.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1375 -1.0846 1.9329 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6524 0.7116 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7689 -1.3133 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8037 0.9988 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9274 -1.0580 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7659 1.9943 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5954 1.6494 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4770 -0.0964 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2184 0.7323 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3410 1.8073 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0661 0.1747 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0537 0.4667 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1124 -0.8905 -3.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5929 0.0338 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8655 0.7157 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2530 1.8753 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0023 -0.8035 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9493 -1.6065 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8815 -2.6329 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1983 -2.5656 2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4914 -2.6483 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1536 -1.1254 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6323 1.4443 -2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2630 1.0570 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1146 0.4925 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2328 -2.2950 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2337 -1.1336 3.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3541 -2.6644 3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 + 1 12 1 0 + 1 26 1 0 + 2 3 1 0 + 9 2 1 0 + 3 4 1 0 + 3 10 1 0 + 4 5 1 0 + 4 11 1 0 + 5 6 1 0 + 12 5 1 0 + 6 13 1 0 + 7 8 1 0 + 7 9 1 0 + 7 14 2 0 + 13 15 1 0 + 15 16 1 0 + 15 24 1 0 + 16 17 1 0 + 16 21 1 0 + 17 18 1 0 + 17 22 1 0 + 18 19 1 0 + 18 23 1 0 + 19 20 1 0 + 19 24 1 0 + 26 25 1 0 + 1 27 1 1 + 2 28 1 1 + 3 29 1 6 + 4 30 1 1 + 5 31 1 6 + 6 32 1 0 + 6 33 1 0 + 8 34 1 0 + 8 35 1 0 + 8 36 1 0 + 9 37 1 0 + 10 38 1 0 + 11 39 1 0 + 15 40 1 1 + 16 41 1 1 + 17 42 1 6 + 18 43 1 6 + 19 44 1 6 + 20 45 1 0 + 20 46 1 0 + 20 47 1 0 + 21 48 1 0 + 22 49 1 0 + 23 50 1 0 + 25 51 1 0 + 25 52 1 0 + 25 53 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a87/6a87_input_conf_2.sdf b/6a87/6a87_input_conf_2.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ee5d45dcb7c62dfa8ce2c89736fdea008ae8440f --- /dev/null +++ b/6a87/6a87_input_conf_2.sdf @@ -0,0 +1,116 @@ +6a87_ligand + RDKit 3D + + 53 54 0 0 0 0 0 0 0 0999 V2000 + 2.5643 -0.7848 0.0972 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5863 0.2634 -0.4332 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0218 1.6645 -0.1123 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6119 1.8450 -0.6861 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7134 0.7332 -0.1322 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7040 0.7997 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9626 -0.4416 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3151 -0.3166 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9408 0.1517 0.1347 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8849 2.6913 -0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1619 3.1525 -0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2677 -0.5440 -0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5393 -0.1204 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8120 -1.0362 -1.6354 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8735 -0.1663 -0.5379 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.5885 -1.3425 0.1689 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.3558 -0.8111 1.3747 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.4270 0.1832 0.9095 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.9252 1.0824 -0.2426 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.5224 0.7893 -1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6754 -2.3653 0.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9887 -1.8944 2.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6111 -0.5312 0.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4948 1.0995 -0.3094 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9181 -2.9393 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0012 -2.5262 -0.2752 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4688 -0.7011 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6646 0.1810 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9989 1.8177 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6636 1.8097 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6339 0.8037 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6890 0.5189 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1151 1.8082 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2757 0.2774 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6843 -1.3158 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0026 0.1703 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2156 0.8828 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3714 3.5211 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4416 3.4089 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8148 -0.3672 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2897 -1.8305 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6617 -0.3333 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7092 0.8077 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2141 2.1121 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6036 0.9586 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0680 1.4390 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3343 -0.2412 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7931 -1.9345 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3286 -2.6197 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6799 -1.2543 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2562 -3.9776 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2724 -2.8443 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7952 -2.3030 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 + 1 12 1 0 + 1 26 1 0 + 2 3 1 0 + 9 2 1 0 + 3 4 1 0 + 3 10 1 0 + 4 5 1 0 + 4 11 1 0 + 5 6 1 0 + 12 5 1 0 + 6 13 1 0 + 7 8 1 0 + 7 9 1 0 + 7 14 2 0 + 13 15 1 0 + 15 16 1 0 + 15 24 1 0 + 16 17 1 0 + 16 21 1 0 + 17 18 1 0 + 17 22 1 0 + 18 19 1 0 + 18 23 1 0 + 19 20 1 0 + 19 24 1 0 + 26 25 1 0 + 1 27 1 1 + 2 28 1 6 + 3 29 1 1 + 4 30 1 6 + 5 31 1 1 + 6 32 1 0 + 6 33 1 0 + 8 34 1 0 + 8 35 1 0 + 8 36 1 0 + 9 37 1 0 + 10 38 1 0 + 11 39 1 0 + 15 40 1 6 + 16 41 1 6 + 17 42 1 1 + 18 43 1 1 + 19 44 1 1 + 20 45 1 0 + 20 46 1 0 + 20 47 1 0 + 21 48 1 0 + 22 49 1 0 + 23 50 1 0 + 25 51 1 0 + 25 52 1 0 + 25 53 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a87/6a87_input_conf_3.sdf b/6a87/6a87_input_conf_3.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e464b1cd748ea538f7d46168c8ea682fe89de933 --- /dev/null +++ b/6a87/6a87_input_conf_3.sdf @@ -0,0 +1,116 @@ +6a87_ligand + RDKit 3D + + 53 54 0 0 0 0 0 0 0 0999 V2000 + 3.0596 -1.2342 0.9415 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3744 -0.3337 -0.2783 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3114 0.7880 -0.3993 C 0 0 2 0 0 0 0 0 0 0 0 0 + 0.8690 0.2721 -0.2235 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.7548 -0.6801 0.9794 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6312 -1.3409 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4059 0.6769 -1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7659 1.2520 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7352 0.2413 -0.2057 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3898 1.4549 -1.6739 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0008 1.3980 -0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7239 -1.7256 0.8786 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6201 -0.3935 1.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9167 0.6398 -2.4449 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7953 -0.4446 0.6508 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.8539 0.4463 1.3326 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.0958 0.5545 0.4547 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.7178 0.9820 -0.9718 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.5529 0.1505 -1.5491 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.9257 -1.2384 -2.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3247 1.7666 1.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7990 -0.6934 0.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8795 0.8995 -1.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4488 0.0781 -0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1992 -2.2038 2.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1962 -2.6770 1.0056 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1775 -0.6674 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3204 -0.9319 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5110 1.5612 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5728 -0.2396 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9135 -0.1171 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8764 -1.8315 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6112 -2.1335 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6753 2.3279 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4192 1.0653 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2150 0.7835 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0908 0.5292 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2247 1.2006 -2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8948 1.0959 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1440 -1.4812 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0999 0.0287 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7917 1.2934 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3931 2.0309 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1776 0.6964 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3591 -1.8735 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0297 -1.7573 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6380 -1.1734 -2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3786 1.6349 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4052 -0.6377 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4079 1.7015 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5854 -2.1864 3.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9960 -2.9391 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6575 -1.2232 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 + 1 12 1 0 + 1 26 1 0 + 2 3 1 0 + 9 2 1 0 + 3 4 1 0 + 3 10 1 0 + 4 5 1 0 + 4 11 1 0 + 5 6 1 0 + 12 5 1 0 + 6 13 1 0 + 7 8 1 0 + 7 9 1 0 + 7 14 2 0 + 13 15 1 0 + 15 16 1 0 + 15 24 1 0 + 16 17 1 0 + 16 21 1 0 + 17 18 1 0 + 17 22 1 0 + 18 19 1 0 + 18 23 1 0 + 19 20 1 0 + 19 24 1 0 + 26 25 1 0 + 1 27 1 1 + 2 28 1 6 + 3 29 1 1 + 4 30 1 6 + 5 31 1 1 + 6 32 1 0 + 6 33 1 0 + 8 34 1 0 + 8 35 1 0 + 8 36 1 0 + 9 37 1 0 + 10 38 1 0 + 11 39 1 0 + 15 40 1 6 + 16 41 1 1 + 17 42 1 1 + 18 43 1 1 + 19 44 1 6 + 20 45 1 0 + 20 46 1 0 + 20 47 1 0 + 21 48 1 0 + 22 49 1 0 + 23 50 1 0 + 25 51 1 0 + 25 52 1 0 + 25 53 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a87/6a87_input_conf_4.sdf b/6a87/6a87_input_conf_4.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2b2be7121d422803d0d7349964d8c0de977b58dd --- /dev/null +++ b/6a87/6a87_input_conf_4.sdf @@ -0,0 +1,116 @@ +6a87_ligand + RDKit 3D + + 53 54 0 0 0 0 0 0 0 0999 V2000 + 2.6417 -0.7256 -0.3073 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.7290 0.3353 -0.6782 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.1508 1.7627 -0.6259 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.6686 1.7895 -0.9837 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.9034 0.9785 0.0705 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5197 0.6272 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7511 -0.7961 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0161 -0.5784 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9280 0.3051 0.1922 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8980 2.6206 -1.5024 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2276 3.1553 -1.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6148 -0.1794 0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2678 0.1399 0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4866 -1.8751 -0.2585 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5834 -0.2884 0.3425 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.1861 -1.0067 1.5690 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.6405 -1.3825 1.3111 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.4373 -0.1695 0.8096 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.7193 0.5724 -0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.8309 -0.0823 -1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1160 -0.1461 2.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7266 -2.4495 0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7461 -0.6080 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3564 0.8619 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2659 -2.6681 -2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9049 -1.5576 -1.7800 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0810 -1.5293 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1282 0.1335 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2772 2.1950 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5235 1.3899 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7825 1.6014 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0146 1.5213 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5034 -0.1421 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0134 -1.2452 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1042 0.4532 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8770 -0.8030 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3948 1.1995 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2841 3.3354 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2037 3.5088 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5065 -0.9797 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5864 -1.8955 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1046 -1.7527 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5522 0.5254 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2127 1.5480 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8750 -0.1712 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2994 0.5211 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3789 -1.0770 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2452 0.2948 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6811 -2.5126 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2775 0.1913 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9549 -3.2883 -3.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5068 -3.3290 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1479 -2.1016 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 + 1 12 1 0 + 1 26 1 0 + 2 3 1 0 + 9 2 1 0 + 3 4 1 0 + 3 10 1 0 + 4 5 1 0 + 4 11 1 0 + 5 6 1 0 + 12 5 1 0 + 6 13 1 0 + 7 8 1 0 + 7 9 1 0 + 7 14 2 0 + 13 15 1 0 + 15 16 1 0 + 15 24 1 0 + 16 17 1 0 + 16 21 1 0 + 17 18 1 0 + 17 22 1 0 + 18 19 1 0 + 18 23 1 0 + 19 20 1 0 + 19 24 1 0 + 26 25 1 0 + 1 27 1 1 + 2 28 1 6 + 3 29 1 1 + 4 30 1 6 + 5 31 1 1 + 6 32 1 0 + 6 33 1 0 + 8 34 1 0 + 8 35 1 0 + 8 36 1 0 + 9 37 1 0 + 10 38 1 0 + 11 39 1 0 + 15 40 1 6 + 16 41 1 1 + 17 42 1 1 + 18 43 1 1 + 19 44 1 6 + 20 45 1 0 + 20 46 1 0 + 20 47 1 0 + 21 48 1 0 + 22 49 1 0 + 23 50 1 0 + 25 51 1 0 + 25 52 1 0 + 25 53 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a87/6a87_input_conf_5.sdf b/6a87/6a87_input_conf_5.sdf new file mode 100644 index 0000000000000000000000000000000000000000..73803f5250b62bf7ef7118d463d87eec8cc7beaf --- /dev/null +++ b/6a87/6a87_input_conf_5.sdf @@ -0,0 +1,116 @@ +6a87_ligand + RDKit 3D + + 53 54 0 0 0 0 0 0 0 0999 V2000 + 2.6842 0.0558 1.4183 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4240 -0.0044 0.0549 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3767 0.2465 -1.0581 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.1252 -0.6354 -0.8917 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5785 -0.6126 0.5418 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5222 -1.6702 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4891 0.9966 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6464 1.9167 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5395 0.9690 0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8531 -0.0322 -2.3872 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1494 -0.1657 -1.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6253 -0.8901 1.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5743 -1.6908 -0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4073 0.3198 -1.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4731 -0.5758 -0.0791 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.3494 -0.6072 -1.3525 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.4526 0.4438 -1.2762 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.2233 0.3250 0.0486 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.2831 0.2508 1.2696 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.6827 1.5834 1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9531 -1.9116 -1.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9151 1.7674 -1.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1364 1.4265 0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2660 -0.7416 1.1026 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1593 -1.9524 2.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8298 -0.1760 2.8371 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2671 1.0613 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8595 -0.9975 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0875 1.3060 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3753 -1.6664 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1589 0.3782 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9298 -1.5712 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0589 -2.6641 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4601 1.3463 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3531 2.7301 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9852 2.3549 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8504 1.2936 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8274 0.0998 -2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6264 -0.1269 -2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9123 0.3622 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7159 -0.4460 -2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1567 0.3116 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8155 -0.5988 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8933 -0.0925 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0402 1.4305 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4654 2.2979 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0535 2.0407 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2554 -2.5379 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6656 2.3588 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7034 1.2564 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2345 -2.5273 2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6439 -2.1770 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8336 -2.2597 3.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 + 1 12 1 0 + 1 26 1 0 + 2 3 1 0 + 9 2 1 0 + 3 4 1 0 + 3 10 1 0 + 4 5 1 0 + 4 11 1 0 + 5 6 1 0 + 12 5 1 0 + 6 13 1 0 + 7 8 1 0 + 7 9 1 0 + 7 14 2 0 + 13 15 1 0 + 15 16 1 0 + 15 24 1 0 + 16 17 1 0 + 16 21 1 0 + 17 18 1 0 + 17 22 1 0 + 18 19 1 0 + 18 23 1 0 + 19 20 1 0 + 19 24 1 0 + 26 25 1 0 + 1 27 1 1 + 2 28 1 6 + 3 29 1 6 + 4 30 1 6 + 5 31 1 1 + 6 32 1 0 + 6 33 1 0 + 8 34 1 0 + 8 35 1 0 + 8 36 1 0 + 9 37 1 0 + 10 38 1 0 + 11 39 1 0 + 15 40 1 1 + 16 41 1 6 + 17 42 1 6 + 18 43 1 6 + 19 44 1 1 + 20 45 1 0 + 20 46 1 0 + 20 47 1 0 + 21 48 1 0 + 22 49 1 0 + 23 50 1 0 + 25 51 1 0 + 25 52 1 0 + 25 53 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a87/6a87_input_conf_6.sdf b/6a87/6a87_input_conf_6.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b881b1f3000dfdf761c50147fd07204a00d7f080 --- /dev/null +++ b/6a87/6a87_input_conf_6.sdf @@ -0,0 +1,116 @@ +6a87_ligand + RDKit 3D + + 53 54 0 0 0 0 0 0 0 0999 V2000 + 2.8531 0.2719 1.1340 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3483 0.2506 -0.3402 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.7587 1.4980 -1.0318 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2305 1.5323 -0.8997 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8205 1.4197 0.5764 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7057 1.3138 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5104 -0.9122 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9866 -0.7044 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8116 0.2467 -0.4826 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1293 1.5375 -2.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7487 2.7436 -1.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4231 0.2746 1.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1998 0.1852 0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9975 -2.0238 -0.8052 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6337 0.1304 0.0161 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.0456 -1.0913 -0.8417 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.4210 -1.6312 -0.4255 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.2804 -0.5181 0.1674 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.5709 0.0549 1.4162 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.9852 1.4826 1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1050 -2.1795 -0.7117 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0864 -2.1850 -1.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4740 0.4822 -0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1334 -0.0142 1.3426 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5764 -2.4658 1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5027 -1.0631 2.2044 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2107 1.1936 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9517 -0.6324 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1847 2.4090 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8153 0.7038 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1423 2.3151 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1849 2.2293 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9466 1.1797 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2242 -0.8665 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5385 -1.4185 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2981 0.3048 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2649 1.1232 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4334 2.0447 -2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0979 3.5042 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0198 1.0561 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0165 -0.8128 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3180 -2.4453 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2804 -0.8790 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8339 -0.5833 2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0707 1.5648 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6521 2.1908 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5158 1.8000 2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2740 -1.7537 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4869 -2.8828 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8394 -0.0065 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5077 -2.3483 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7390 -2.5772 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9144 -3.3810 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 + 1 12 1 0 + 1 26 1 0 + 2 3 1 0 + 9 2 1 0 + 3 4 1 0 + 3 10 1 0 + 4 5 1 0 + 4 11 1 0 + 5 6 1 0 + 12 5 1 0 + 6 13 1 0 + 7 8 1 0 + 7 9 1 0 + 7 14 2 0 + 13 15 1 0 + 15 16 1 0 + 15 24 1 0 + 16 17 1 0 + 16 21 1 0 + 17 18 1 0 + 17 22 1 0 + 18 19 1 0 + 18 23 1 0 + 19 20 1 0 + 19 24 1 0 + 26 25 1 0 + 1 27 1 1 + 2 28 1 6 + 3 29 1 1 + 4 30 1 6 + 5 31 1 1 + 6 32 1 0 + 6 33 1 0 + 8 34 1 0 + 8 35 1 0 + 8 36 1 0 + 9 37 1 0 + 10 38 1 0 + 11 39 1 0 + 15 40 1 6 + 16 41 1 6 + 17 42 1 1 + 18 43 1 1 + 19 44 1 1 + 20 45 1 0 + 20 46 1 0 + 20 47 1 0 + 21 48 1 0 + 22 49 1 0 + 23 50 1 0 + 25 51 1 0 + 25 52 1 0 + 25 53 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a87/6a87_input_conf_7.sdf b/6a87/6a87_input_conf_7.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e3540afc074af5a93c15d28c09c4a33c60dc0afc --- /dev/null +++ b/6a87/6a87_input_conf_7.sdf @@ -0,0 +1,116 @@ +6a87_ligand + RDKit 3D + + 53 54 0 0 0 0 0 0 0 0999 V2000 + 3.1712 1.0304 1.2609 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0845 0.0199 0.0914 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2789 0.6546 -1.0738 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.3681 1.8080 -0.6132 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.8617 1.6310 0.8371 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2587 0.5862 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5644 -1.4456 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9696 -1.9696 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4089 -0.4738 -0.3329 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4725 -0.3530 -1.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1343 3.0298 -0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8821 1.3156 1.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4156 1.0358 0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6516 -1.8339 -2.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5086 0.1056 0.3716 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.7644 0.7733 -0.2443 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.4254 -0.1407 -1.2825 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.5799 -1.5546 -0.7177 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.2093 -2.1089 -0.2669 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.2153 -2.8241 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4820 2.0442 -0.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7293 0.3824 -1.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5322 -1.5139 0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1779 -1.1087 -0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2293 -0.8810 3.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2777 0.4263 2.6104 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6394 1.9630 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5335 -0.8715 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9673 1.0352 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5256 1.9243 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4478 2.5967 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5126 0.4515 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0754 -0.3866 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9790 -2.8657 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3500 -2.2376 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6126 -1.2083 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1554 -0.3720 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1033 -1.0372 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5062 3.7711 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6892 -0.0877 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4731 1.0110 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8460 -0.1517 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0221 -2.2191 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8905 -2.8389 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4888 -2.1491 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2118 -3.2047 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9159 -3.6663 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5034 2.1152 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5795 1.3357 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3009 -1.0303 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7816 -1.4049 4.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3206 -0.4589 3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9618 -1.6177 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 + 1 12 1 0 + 1 26 1 0 + 2 3 1 0 + 9 2 1 0 + 3 4 1 0 + 3 10 1 0 + 4 5 1 0 + 4 11 1 0 + 5 6 1 0 + 12 5 1 0 + 6 13 1 0 + 7 8 1 0 + 7 9 1 0 + 7 14 2 0 + 13 15 1 0 + 15 16 1 0 + 15 24 1 0 + 16 17 1 0 + 16 21 1 0 + 17 18 1 0 + 17 22 1 0 + 18 19 1 0 + 18 23 1 0 + 19 20 1 0 + 19 24 1 0 + 26 25 1 0 + 1 27 1 6 + 2 28 1 1 + 3 29 1 6 + 4 30 1 6 + 5 31 1 1 + 6 32 1 0 + 6 33 1 0 + 8 34 1 0 + 8 35 1 0 + 8 36 1 0 + 9 37 1 0 + 10 38 1 0 + 11 39 1 0 + 15 40 1 1 + 16 41 1 1 + 17 42 1 6 + 18 43 1 6 + 19 44 1 6 + 20 45 1 0 + 20 46 1 0 + 20 47 1 0 + 21 48 1 0 + 22 49 1 0 + 23 50 1 0 + 25 51 1 0 + 25 52 1 0 + 25 53 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a87/6a87_input_conf_8.sdf b/6a87/6a87_input_conf_8.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9b4e80d1ec0569c8aaa6ccd21dbd8e8b41d4128e --- /dev/null +++ b/6a87/6a87_input_conf_8.sdf @@ -0,0 +1,116 @@ +6a87_ligand + RDKit 3D + + 53 54 0 0 0 0 0 0 0 0999 V2000 + 2.7486 -0.9493 0.9463 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.4018 -0.3747 -0.3421 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.3200 0.4219 -1.1207 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.0063 -0.3687 -1.2606 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.5454 -0.9362 0.0898 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7000 -1.8298 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4618 0.9594 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7214 1.5316 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5906 0.4385 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6947 0.7500 -2.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0329 0.4963 -1.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5982 -1.7342 0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8935 -1.0858 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2450 0.9538 -2.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4980 -0.5945 0.9299 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.6853 0.9290 0.8664 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.4072 1.2940 -0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.4257 0.2165 -0.8531 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.8418 -0.7232 0.3045 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.8708 -0.1039 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4476 1.6479 0.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0664 2.5678 -0.2534 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5589 0.8265 -1.4816 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7619 -1.2421 1.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8808 -2.5066 3.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9663 -1.9488 1.8881 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4639 -0.1225 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7576 -1.1832 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1276 1.3815 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1711 -1.1938 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3155 -0.1153 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8148 -2.4924 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5717 -2.4983 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5394 1.9194 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4843 0.7527 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0721 2.3558 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0332 0.1562 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6638 0.9236 -2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4851 0.8639 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8843 -0.8417 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2813 1.2537 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6804 1.4424 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9478 -0.4140 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3339 -1.5984 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7928 0.1605 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4838 0.7941 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1228 -0.8102 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6642 2.5783 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9079 3.0760 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7135 1.6556 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1100 -3.1858 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4750 -3.0446 3.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4103 -1.6480 3.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 + 1 12 1 0 + 1 26 1 0 + 2 3 1 0 + 9 2 1 0 + 3 4 1 0 + 3 10 1 0 + 4 5 1 0 + 4 11 1 0 + 5 6 1 0 + 12 5 1 0 + 6 13 1 0 + 7 8 1 0 + 7 9 1 0 + 7 14 2 0 + 13 15 1 0 + 15 16 1 0 + 15 24 1 0 + 16 17 1 0 + 16 21 1 0 + 17 18 1 0 + 17 22 1 0 + 18 19 1 0 + 18 23 1 0 + 19 20 1 0 + 19 24 1 0 + 26 25 1 0 + 1 27 1 1 + 2 28 1 6 + 3 29 1 1 + 4 30 1 6 + 5 31 1 1 + 6 32 1 0 + 6 33 1 0 + 8 34 1 0 + 8 35 1 0 + 8 36 1 0 + 9 37 1 0 + 10 38 1 0 + 11 39 1 0 + 15 40 1 1 + 16 41 1 1 + 17 42 1 6 + 18 43 1 6 + 19 44 1 6 + 20 45 1 0 + 20 46 1 0 + 20 47 1 0 + 21 48 1 0 + 22 49 1 0 + 23 50 1 0 + 25 51 1 0 + 25 52 1 0 + 25 53 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6a87/6a87_input_conf_9.sdf b/6a87/6a87_input_conf_9.sdf new file mode 100644 index 0000000000000000000000000000000000000000..1ef40586fd0c3d2a26d5b23c613c1c67c59681b2 --- /dev/null +++ b/6a87/6a87_input_conf_9.sdf @@ -0,0 +1,116 @@ +6a87_ligand + RDKit 3D + + 53 54 0 0 0 0 0 0 0 0999 V2000 + 1.7749 -0.2328 0.5269 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.0448 0.3187 -0.1793 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.6172 1.4672 -1.1164 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4959 1.0065 -2.0597 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3281 0.4392 -1.2441 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.7863 -0.0750 -2.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2705 0.1027 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1543 0.6327 1.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0768 0.7777 0.7652 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7144 1.9083 -1.9328 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0748 2.1208 -2.8546 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7928 -0.6490 -0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9372 -0.5842 -1.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5994 -0.8553 0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7208 0.4292 -0.8351 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.1737 -0.0765 -0.7537 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.2694 -1.2611 0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.6624 -0.9002 1.5698 C 0 0 1 0 0 0 0 0 0 0 0 0 + -2.2428 -0.3299 1.3899 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6737 0.1987 2.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6577 -0.5057 -2.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6568 -1.6126 0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5229 0.0562 2.2128 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2106 0.7625 0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5138 -2.9183 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1131 -1.5845 1.7183 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3396 0.5669 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4788 -0.4625 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2795 2.3381 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8862 0.2440 -2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0780 1.2243 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4009 -0.9192 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1097 0.6936 -2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8862 1.6621 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0568 -0.0106 2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1923 0.6262 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8084 1.4228 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0010 2.7828 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8961 2.4502 -3.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7120 1.3366 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8369 0.7300 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7729 -2.1449 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6429 -1.7819 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5774 -1.1198 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2683 1.0336 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6277 -0.5857 3.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6640 0.5914 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8941 -0.9314 -2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0437 -1.6083 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4314 -0.2907 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2822 -2.6144 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8859 -3.7789 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6196 -3.2285 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 + 1 12 1 0 + 1 26 1 0 + 2 3 1 0 + 9 2 1 0 + 3 4 1 0 + 3 10 1 0 + 4 5 1 0 + 4 11 1 0 + 5 6 1 0 + 12 5 1 0 + 6 13 1 0 + 7 8 1 0 + 7 9 1 0 + 7 14 2 0 + 13 15 1 0 + 15 16 1 0 + 15 24 1 0 + 16 17 1 0 + 16 21 1 0 + 17 18 1 0 + 17 22 1 0 + 18 19 1 0 + 18 23 1 0 + 19 20 1 0 + 19 24 1 0 + 26 25 1 0 + 1 27 1 1 + 2 28 1 6 + 3 29 1 1 + 4 30 1 6 + 5 31 1 1 + 6 32 1 0 + 6 33 1 0 + 8 34 1 0 + 8 35 1 0 + 8 36 1 0 + 9 37 1 0 + 10 38 1 0 + 11 39 1 0 + 15 40 1 6 + 16 41 1 1 + 17 42 1 6 + 18 43 1 1 + 19 44 1 6 + 20 45 1 0 + 20 46 1 0 + 20 47 1 0 + 21 48 1 0 + 22 49 1 0 + 23 50 1 0 + 25 51 1 0 + 25 52 1 0 + 25 53 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6agt/6agt_input_conf_0.sdf b/6agt/6agt_input_conf_0.sdf new file mode 100644 index 0000000000000000000000000000000000000000..acd408a2b766cc95960e5c2b2131f7fd79ebd9ef --- /dev/null +++ b/6agt/6agt_input_conf_0.sdf @@ -0,0 +1,91 @@ +6agt_ligand + RDKit 3D + + 40 42 0 0 0 0 0 0 0 0999 V2000 + 3.5795 1.0441 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7480 -0.2762 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8742 -1.1440 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1766 -0.1908 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0952 0.6252 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1016 0.0856 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6901 -0.0031 1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7665 -0.8191 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4757 -1.1332 -1.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3581 -0.0971 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0068 0.8533 -2.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7409 -0.1643 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2995 1.0452 -0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1152 2.2718 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4139 2.3334 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1763 1.1696 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6419 -0.0596 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3420 -0.1146 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7495 -1.3924 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3470 -2.4566 -0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3796 -1.3422 -0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3318 0.7401 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2050 -2.1883 -1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9482 -0.7879 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1594 0.2646 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5909 -1.2003 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7657 1.6715 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1143 0.6139 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7169 0.7315 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5636 -0.9092 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7237 -0.4556 2.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2809 1.0074 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7561 -0.8049 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0964 -1.8658 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1802 -1.7888 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5248 3.1797 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8329 3.2910 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1877 1.2210 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2357 -0.9664 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9613 -2.2770 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13 1 1 0 + 1 14 2 0 + 1 18 1 0 + 3 2 1 0 + 2 4 1 0 + 2 8 1 0 + 9 3 1 0 + 4 5 1 0 + 5 6 1 0 + 7 6 1 0 + 8 7 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 12 13 1 0 + 12 21 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 2 22 1 0 + 3 23 1 0 + 3 24 1 0 + 4 25 1 0 + 4 26 1 0 + 5 27 1 0 + 5 28 1 0 + 6 29 1 0 + 6 30 1 0 + 7 31 1 0 + 7 32 1 0 + 8 33 1 0 + 8 34 1 0 + 9 35 1 0 + 14 36 1 0 + 15 37 1 0 + 16 38 1 0 + 17 39 1 0 + 21 40 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6agt/6agt_input_conf_1.sdf b/6agt/6agt_input_conf_1.sdf new file mode 100644 index 0000000000000000000000000000000000000000..dab5fcf0ca11f47a000ef31a40f884ab39421c57 --- /dev/null +++ b/6agt/6agt_input_conf_1.sdf @@ -0,0 +1,91 @@ +6agt_ligand + RDKit 3D + + 40 42 0 0 0 0 0 0 0 0999 V2000 + 3.3921 0.8210 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6975 -0.0110 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7799 0.6956 -1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6443 0.6654 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6072 0.0117 1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0332 -0.0216 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0979 -0.6922 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1398 -0.0386 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3817 0.6119 -1.2455 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3830 -0.4973 -1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0222 -1.4715 -2.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7750 -0.4087 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1199 0.7345 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7200 1.9776 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0003 2.1227 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9514 1.1138 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6247 -0.0437 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3423 -0.1842 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9688 -1.3928 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7515 -2.3149 -0.8592 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5967 -1.4427 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3581 -1.0493 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0304 1.7592 -1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9001 0.2482 -2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6288 0.6141 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8947 1.7295 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5855 0.5575 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2727 -1.0113 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4187 1.0026 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6816 -0.5553 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8482 -1.7555 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1215 -0.6404 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1781 -0.5861 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4793 0.9841 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0191 1.3453 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9849 2.7667 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2584 3.0238 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9478 1.2291 1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3650 -0.8303 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3099 -2.3286 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13 1 1 0 + 1 14 2 0 + 1 18 1 0 + 3 2 1 0 + 2 4 1 0 + 2 8 1 0 + 9 3 1 0 + 4 5 1 0 + 5 6 1 0 + 7 6 1 0 + 8 7 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 12 13 1 0 + 12 21 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 2 22 1 0 + 3 23 1 0 + 3 24 1 0 + 4 25 1 0 + 4 26 1 0 + 5 27 1 0 + 5 28 1 0 + 6 29 1 0 + 6 30 1 0 + 7 31 1 0 + 7 32 1 0 + 8 33 1 0 + 8 34 1 0 + 9 35 1 0 + 14 36 1 0 + 15 37 1 0 + 16 38 1 0 + 17 39 1 0 + 21 40 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6agt/6agt_input_conf_2.sdf b/6agt/6agt_input_conf_2.sdf new file mode 100644 index 0000000000000000000000000000000000000000..2ace0cc4831d8b4b2fa8e4baef01d4324b502d68 --- /dev/null +++ b/6agt/6agt_input_conf_2.sdf @@ -0,0 +1,91 @@ +6agt_ligand + RDKit 3D + + 40 42 0 0 0 0 0 0 0 0999 V2000 + 3.5906 0.4305 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7447 -0.4606 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8673 -1.5237 -1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1617 -1.0135 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0843 0.0241 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1238 1.3131 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7241 1.8741 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7965 0.8404 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4758 -1.1257 -1.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3791 -1.2573 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0539 -1.7482 1.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7505 -0.6948 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3197 -0.0696 0.8645 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1370 1.0638 1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4272 1.5949 1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1704 1.4930 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6253 0.8584 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3339 0.3286 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7306 -0.3475 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3110 -0.4668 -2.6583 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3712 -0.8783 -1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3143 -0.2248 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9178 -2.4666 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2135 -1.7194 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1202 -1.8991 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5884 -1.3379 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0961 -0.3874 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7399 0.2445 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7408 2.0570 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6003 1.1191 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7819 2.7603 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3025 2.2013 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1415 0.6247 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7937 1.2740 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2026 -0.5563 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5616 1.1427 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8546 2.0880 2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1753 1.9066 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2041 0.7767 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9457 -1.4133 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13 1 1 0 + 1 14 2 0 + 1 18 1 0 + 3 2 1 0 + 2 4 1 0 + 2 8 1 0 + 9 3 1 0 + 4 5 1 0 + 5 6 1 0 + 7 6 1 0 + 8 7 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 12 13 1 0 + 12 21 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 2 22 1 0 + 3 23 1 0 + 3 24 1 0 + 4 25 1 0 + 4 26 1 0 + 5 27 1 0 + 5 28 1 0 + 6 29 1 0 + 6 30 1 0 + 7 31 1 0 + 7 32 1 0 + 8 33 1 0 + 8 34 1 0 + 9 35 1 0 + 14 36 1 0 + 15 37 1 0 + 16 38 1 0 + 17 39 1 0 + 21 40 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6agt/6agt_input_conf_3.sdf b/6agt/6agt_input_conf_3.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9580202cc54762389a74e5e43acc383143546dd8 --- /dev/null +++ b/6agt/6agt_input_conf_3.sdf @@ -0,0 +1,91 @@ +6agt_ligand + RDKit 3D + + 40 42 0 0 0 0 0 0 0 0999 V2000 + 4.1017 0.7441 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9315 -0.7558 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8907 0.1704 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2518 -0.6908 -1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3321 -1.5636 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5510 -1.2099 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2482 -1.2711 1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1641 -0.3989 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5734 -0.0028 -0.7376 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4018 0.9548 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2127 2.0223 -1.4877 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7616 0.5813 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8330 1.0253 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1622 1.1940 -1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4772 0.9359 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7319 0.2294 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6716 -0.2205 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3580 0.0413 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2184 -0.4166 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3576 -1.0523 2.2827 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8772 -0.0814 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5566 -1.7878 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1909 1.2209 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7925 -0.0505 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0884 -1.0161 -2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6071 0.3467 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2716 -1.4454 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0436 -2.6187 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2824 -1.8970 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9754 -0.2010 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4278 -0.9476 2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8981 -2.3097 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2362 -0.5201 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4549 0.6559 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2835 -0.9453 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9669 1.7463 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3051 1.2877 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7571 0.0309 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8690 -0.7692 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0407 -0.3809 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13 1 1 0 + 1 14 2 0 + 1 18 1 0 + 3 2 1 0 + 2 4 1 0 + 2 8 1 0 + 9 3 1 0 + 4 5 1 0 + 5 6 1 0 + 7 6 1 0 + 8 7 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 12 13 1 0 + 12 21 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 2 22 1 0 + 3 23 1 0 + 3 24 1 0 + 4 25 1 0 + 4 26 1 0 + 5 27 1 0 + 5 28 1 0 + 6 29 1 0 + 6 30 1 0 + 7 31 1 0 + 7 32 1 0 + 8 33 1 0 + 8 34 1 0 + 9 35 1 0 + 14 36 1 0 + 15 37 1 0 + 16 38 1 0 + 17 39 1 0 + 21 40 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6agt/6agt_input_conf_4.sdf b/6agt/6agt_input_conf_4.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a63e6c39da20285e93d284706be36c1250de4669 --- /dev/null +++ b/6agt/6agt_input_conf_4.sdf @@ -0,0 +1,91 @@ +6agt_ligand + RDKit 3D + + 40 42 0 0 0 0 0 0 0 0999 V2000 + 4.0820 0.9254 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0455 0.0386 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9453 0.7584 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9930 -1.4871 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3354 -2.1888 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2172 -1.4359 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5337 -0.0225 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4276 0.5899 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6189 0.3650 -0.4815 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4801 0.6104 -1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4136 1.0877 -2.4032 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8036 0.3131 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8389 1.1769 -0.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1046 1.8137 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3917 1.6105 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6564 0.5208 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6343 -0.3697 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3485 -0.1612 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2498 -1.0808 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3973 -2.0498 1.4456 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9379 -0.7798 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8775 0.2322 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0455 0.5664 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0165 1.8425 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2466 -1.9117 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6453 -1.7253 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1608 -3.2122 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8623 -2.2748 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1509 -1.9834 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7069 -1.3797 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7205 0.6168 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4660 -0.0296 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6368 0.3773 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4525 1.6810 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4730 0.2356 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9019 2.6616 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1902 2.3022 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6600 0.3646 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8400 -1.2199 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1408 -1.4818 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13 1 1 0 + 1 14 2 0 + 1 18 1 0 + 3 2 1 0 + 2 4 1 0 + 2 8 1 0 + 9 3 1 0 + 4 5 1 0 + 5 6 1 0 + 7 6 1 0 + 8 7 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 12 13 1 0 + 12 21 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 2 22 1 0 + 3 23 1 0 + 3 24 1 0 + 4 25 1 0 + 4 26 1 0 + 5 27 1 0 + 5 28 1 0 + 6 29 1 0 + 6 30 1 0 + 7 31 1 0 + 7 32 1 0 + 8 33 1 0 + 8 34 1 0 + 9 35 1 0 + 14 36 1 0 + 15 37 1 0 + 16 38 1 0 + 17 39 1 0 + 21 40 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6agt/6agt_input_conf_5.sdf b/6agt/6agt_input_conf_5.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d07e8347071150f5d01e9da5bf566fd7af3334fa --- /dev/null +++ b/6agt/6agt_input_conf_5.sdf @@ -0,0 +1,91 @@ +6agt_ligand + RDKit 3D + + 40 42 0 0 0 0 0 0 0 0999 V2000 + 3.4375 0.1614 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7079 -0.3903 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7430 -1.5663 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1285 -0.9224 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1366 0.2082 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1202 1.1755 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7182 1.7159 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7028 0.5905 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3567 -1.1457 0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3780 -1.0146 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0533 -1.2568 -2.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7772 -0.5336 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1587 -0.2814 0.4873 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8022 0.4096 2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0909 0.8621 2.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0138 1.0662 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6503 0.8183 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3595 0.3656 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9475 0.0959 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7043 0.2529 -2.6449 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5696 -0.3760 -1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3853 0.1582 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9779 -2.0919 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8374 -2.2869 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4444 -1.5509 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1359 -1.5606 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9066 0.7528 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1422 -0.2110 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4853 0.6634 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8065 2.0071 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7276 2.3548 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4098 2.3473 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9286 0.0522 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7086 1.0347 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0805 -0.9029 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0891 0.2528 2.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3777 1.0564 3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0168 1.4186 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3686 0.9770 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2546 -0.5772 -2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13 1 1 0 + 1 14 2 0 + 1 18 1 0 + 3 2 1 0 + 2 4 1 0 + 2 8 1 0 + 9 3 1 0 + 4 5 1 0 + 5 6 1 0 + 7 6 1 0 + 8 7 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 12 13 1 0 + 12 21 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 2 22 1 0 + 3 23 1 0 + 3 24 1 0 + 4 25 1 0 + 4 26 1 0 + 5 27 1 0 + 5 28 1 0 + 6 29 1 0 + 6 30 1 0 + 7 31 1 0 + 7 32 1 0 + 8 33 1 0 + 8 34 1 0 + 9 35 1 0 + 14 36 1 0 + 15 37 1 0 + 16 38 1 0 + 17 39 1 0 + 21 40 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6agt/6agt_input_conf_6.sdf b/6agt/6agt_input_conf_6.sdf new file mode 100644 index 0000000000000000000000000000000000000000..37986b6551a0876c16f29ccb77992915376691c4 --- /dev/null +++ b/6agt/6agt_input_conf_6.sdf @@ -0,0 +1,91 @@ +6agt_ligand + RDKit 3D + + 40 42 0 0 0 0 0 0 0 0999 V2000 + 3.4045 0.3217 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7298 -0.1913 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8034 -1.4119 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6512 0.4701 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8970 1.2807 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6348 1.7926 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0991 0.6459 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1766 -0.5757 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4050 -1.0407 0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3531 -1.2316 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0617 -1.7552 -1.8293 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7581 -0.7278 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1205 -0.1438 0.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7497 0.9057 1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0426 1.3979 2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9890 1.3067 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6450 0.7227 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3500 0.2317 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9582 -0.3888 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7360 -0.5014 -2.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5739 -0.8725 -1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4018 0.5481 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9326 -1.8930 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0418 -2.1540 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4909 -0.2821 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7733 1.1281 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5763 0.6499 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6121 2.1170 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9710 2.4560 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4979 2.3980 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1090 0.3316 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1803 1.0178 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5451 -1.2826 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2330 -1.0960 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0224 -0.5813 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0183 0.9798 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3142 1.8537 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9952 1.6907 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3816 0.6512 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2736 -1.3307 -2.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13 1 1 0 + 1 14 2 0 + 1 18 1 0 + 3 2 1 0 + 2 4 1 0 + 2 8 1 0 + 9 3 1 0 + 4 5 1 0 + 5 6 1 0 + 7 6 1 0 + 8 7 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 12 13 1 0 + 12 21 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 2 22 1 0 + 3 23 1 0 + 3 24 1 0 + 4 25 1 0 + 4 26 1 0 + 5 27 1 0 + 5 28 1 0 + 6 29 1 0 + 6 30 1 0 + 7 31 1 0 + 7 32 1 0 + 8 33 1 0 + 8 34 1 0 + 9 35 1 0 + 14 36 1 0 + 15 37 1 0 + 16 38 1 0 + 17 39 1 0 + 21 40 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6agt/6agt_input_conf_7.sdf b/6agt/6agt_input_conf_7.sdf new file mode 100644 index 0000000000000000000000000000000000000000..92c36ff73b192d4fe363e1dfecbb79651a80267f --- /dev/null +++ b/6agt/6agt_input_conf_7.sdf @@ -0,0 +1,91 @@ +6agt_ligand + RDKit 3D + + 40 42 0 0 0 0 0 0 0 0999 V2000 + 3.6652 0.9914 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7327 0.1531 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9088 -0.7203 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7127 -0.4299 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9224 0.0189 1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2306 -0.4666 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1558 -0.6250 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1674 0.3536 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5180 -0.8303 -1.1479 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3927 0.1602 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1206 1.1675 -2.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7584 -0.0353 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3962 1.1097 -0.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2813 2.1560 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5732 2.0977 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2486 0.8772 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6337 -0.2889 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3410 -0.2240 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6652 -1.4327 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1838 -2.5403 -0.2901 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3106 -1.2569 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2649 1.1466 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9431 -0.3001 -2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3125 -1.7377 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7925 -0.1188 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6960 -1.5270 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9301 1.1145 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8490 -0.3490 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5187 -1.4293 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0283 0.2391 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1530 -0.4834 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8531 -1.6505 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1974 0.2729 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4930 1.3750 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2811 -1.5393 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7588 3.1078 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0550 3.0060 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2550 0.8353 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1597 -1.2397 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8319 -2.1401 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13 1 1 0 + 1 14 2 0 + 1 18 1 0 + 3 2 1 0 + 2 4 1 0 + 2 8 1 0 + 9 3 1 0 + 4 5 1 0 + 5 6 1 0 + 7 6 1 0 + 8 7 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 12 13 1 0 + 12 21 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 2 22 1 0 + 3 23 1 0 + 3 24 1 0 + 4 25 1 0 + 4 26 1 0 + 5 27 1 0 + 5 28 1 0 + 6 29 1 0 + 6 30 1 0 + 7 31 1 0 + 7 32 1 0 + 8 33 1 0 + 8 34 1 0 + 9 35 1 0 + 14 36 1 0 + 15 37 1 0 + 16 38 1 0 + 17 39 1 0 + 21 40 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6agt/6agt_input_conf_8.sdf b/6agt/6agt_input_conf_8.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8d8b2fb09f05b71536ecb860a76a02f6a9a8d342 --- /dev/null +++ b/6agt/6agt_input_conf_8.sdf @@ -0,0 +1,91 @@ +6agt_ligand + RDKit 3D + + 40 42 0 0 0 0 0 0 0 0999 V2000 + 3.9239 1.0670 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2097 0.0147 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0474 0.8497 -1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3393 0.1089 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6197 -0.5672 1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0829 -1.7300 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9151 -2.4152 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1398 -1.4553 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7447 0.4269 -0.7623 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3999 0.7943 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3997 1.4121 -2.4958 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6836 0.4428 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7143 1.3603 -0.8838 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9419 2.0097 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1955 1.7676 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4313 0.5847 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4138 -0.3602 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1618 -0.1123 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0690 -1.0871 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1916 -2.1394 1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7942 -0.7370 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1265 0.4466 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0540 0.8087 -2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1668 1.9016 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3314 1.1550 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4787 -0.3749 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4291 0.1705 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4522 -0.9204 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6396 -2.4516 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7831 -1.3566 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2707 -3.2692 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2353 -2.8215 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1036 -1.8079 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5405 -1.5178 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6580 0.1797 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7619 2.9304 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9905 2.5019 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4089 0.3985 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5972 -1.2827 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0045 -1.4747 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13 1 1 0 + 1 14 2 0 + 1 18 1 0 + 3 2 1 0 + 2 4 1 0 + 2 8 1 0 + 9 3 1 0 + 4 5 1 0 + 5 6 1 0 + 7 6 1 0 + 8 7 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 12 13 1 0 + 12 21 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 2 22 1 0 + 3 23 1 0 + 3 24 1 0 + 4 25 1 0 + 4 26 1 0 + 5 27 1 0 + 5 28 1 0 + 6 29 1 0 + 6 30 1 0 + 7 31 1 0 + 7 32 1 0 + 8 33 1 0 + 8 34 1 0 + 9 35 1 0 + 14 36 1 0 + 15 37 1 0 + 16 38 1 0 + 17 39 1 0 + 21 40 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6agt/6agt_input_conf_9.sdf b/6agt/6agt_input_conf_9.sdf new file mode 100644 index 0000000000000000000000000000000000000000..10d41436a31a4ad85ce25282843cfdf3a4992b45 --- /dev/null +++ b/6agt/6agt_input_conf_9.sdf @@ -0,0 +1,91 @@ +6agt_ligand + RDKit 3D + + 40 42 0 0 0 0 0 0 0 0999 V2000 + 3.3872 0.9129 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7016 -0.1260 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8041 0.3742 -1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1495 -0.2716 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0882 -0.7239 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0156 0.2054 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5840 0.3582 1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6403 0.8114 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4009 0.3780 -1.3264 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3736 -0.7565 -1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0273 -1.8386 -1.7972 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7707 -0.5480 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1103 0.7158 -0.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7097 2.1899 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9943 2.4509 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9552 1.4378 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6340 0.1599 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3471 -0.0964 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9792 -1.4333 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7705 -2.3663 -0.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6018 -1.5989 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3486 -1.1171 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9306 -0.2625 -2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0680 1.3987 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5034 0.6860 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1924 -0.9970 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8249 -1.7435 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1169 -0.7596 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4140 1.1904 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6495 -0.1839 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2350 -0.5993 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5576 1.0819 2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9043 1.8327 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6196 0.8519 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0022 1.2140 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9669 2.9830 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2482 3.4461 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9550 1.6435 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3819 -0.6302 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3190 -2.5797 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13 1 1 0 + 1 14 2 0 + 1 18 1 0 + 3 2 1 0 + 2 4 1 0 + 2 8 1 0 + 9 3 1 0 + 4 5 1 0 + 5 6 1 0 + 7 6 1 0 + 8 7 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 12 13 1 0 + 12 21 2 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 2 22 1 0 + 3 23 1 0 + 3 24 1 0 + 4 25 1 0 + 4 26 1 0 + 5 27 1 0 + 5 28 1 0 + 6 29 1 0 + 6 30 1 0 + 7 31 1 0 + 7 32 1 0 + 8 33 1 0 + 8 34 1 0 + 9 35 1 0 + 14 36 1 0 + 15 37 1 0 + 16 38 1 0 + 17 39 1 0 + 21 40 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6ahs/6ahs_input_conf_0.sdf b/6ahs/6ahs_input_conf_0.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ab4c6b3bf1078c410ca76ca77084b66c76454cff --- /dev/null +++ b/6ahs/6ahs_input_conf_0.sdf @@ -0,0 +1,100 @@ +6ahs_ligand + RDKit 3D + + 44 47 0 0 0 0 0 0 0 0999 V2000 + 3.3246 1.3544 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1127 1.2360 -2.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5608 1.5068 0.6055 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0665 0.6953 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4761 -4.1214 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2655 0.2426 2.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6165 1.2945 1.3655 S 0 0 0 0 0 6 0 0 0 0 0 0 + 2.5214 2.6578 1.8547 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5308 1.1913 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6981 1.5846 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7657 1.8488 0.9400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2700 1.6274 -1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4809 1.4502 -2.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0010 0.7716 1.1855 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0562 1.6391 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6091 -0.5181 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3184 -1.7301 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7678 -0.4516 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4379 -1.6443 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7416 -2.8594 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6221 -2.8912 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1896 0.9166 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9739 1.4088 -0.8299 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6820 0.8431 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4859 0.2184 0.4046 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8332 0.3997 -2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4932 1.1062 -3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5213 2.5720 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3013 -3.9150 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8792 -4.5810 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8117 -4.8383 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4567 1.0341 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3373 1.8045 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9331 1.4865 -3.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0755 2.6999 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3819 -1.7916 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5023 -1.6201 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1672 -3.8326 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2768 1.6042 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3247 0.1146 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4804 0.1124 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4211 0.9589 -2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7731 -0.6709 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8815 0.6769 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 9 1 0 + 1 10 2 0 + 9 2 2 0 + 2 13 1 0 + 22 3 1 0 + 3 23 1 0 + 3 24 1 0 + 23 4 2 0 + 4 25 1 0 + 4 26 1 0 + 20 5 1 0 + 7 6 2 0 + 7 8 2 0 + 14 7 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 2 0 + 15 14 1 0 + 16 14 1 0 + 22 15 2 0 + 16 17 1 0 + 18 16 2 0 + 17 21 2 0 + 19 18 1 0 + 18 22 1 0 + 19 20 2 0 + 20 21 1 0 + 24 25 1 0 + 2 27 1 0 + 3 28 1 1 + 5 29 1 0 + 5 30 1 0 + 5 31 1 0 + 9 32 1 0 + 12 33 1 0 + 13 34 1 0 + 15 35 1 0 + 17 36 1 0 + 19 37 1 0 + 21 38 1 0 + 24 39 1 0 + 24 40 1 0 + 25 41 1 0 + 26 42 1 0 + 26 43 1 0 + 26 44 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6ahs/6ahs_input_conf_1.sdf b/6ahs/6ahs_input_conf_1.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4d4c8a0f706ebe386f639c568e8d2d49b2cf3198 --- /dev/null +++ b/6ahs/6ahs_input_conf_1.sdf @@ -0,0 +1,100 @@ +6ahs_ligand + RDKit 3D + + 44 47 0 0 0 0 0 0 0 0999 V2000 + 3.0092 1.4374 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7888 1.1605 2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6499 0.2033 1.1734 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.4820 2.2473 1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3151 -4.9911 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2146 0.4789 -2.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7380 1.3111 -1.5032 S 0 0 0 0 0 6 0 0 0 0 0 0 + 1.2039 2.6425 -1.7215 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7684 1.0693 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2684 1.9235 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6677 2.4596 -2.2371 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2831 2.0123 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0460 1.6272 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4622 0.4182 -0.8029 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6222 1.0081 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4718 -0.9440 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3723 -1.9606 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6794 -1.2178 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9337 -2.5531 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0532 -3.5810 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0923 -3.2722 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3689 0.0213 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5913 1.4694 1.9760 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8955 0.3303 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1727 1.7480 0.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7573 3.6223 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5988 0.8671 3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7863 -0.6344 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3894 -5.2030 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1543 -5.7107 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0827 -5.1463 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8005 0.7143 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2677 2.3863 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8403 1.6996 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7838 2.0783 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2663 -1.7590 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8131 -2.7862 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7892 -4.0607 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7305 0.0062 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7356 -0.2299 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1190 2.0699 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6015 4.3499 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0931 3.8570 2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7968 3.6812 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 9 1 0 + 1 10 2 0 + 9 2 2 0 + 2 13 1 0 + 22 3 1 0 + 3 23 1 0 + 3 24 1 0 + 23 4 2 0 + 4 25 1 0 + 4 26 1 0 + 20 5 1 0 + 7 6 2 0 + 7 8 2 0 + 14 7 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 2 0 + 15 14 1 0 + 16 14 1 0 + 22 15 2 0 + 16 17 1 0 + 18 16 2 0 + 17 21 2 0 + 19 18 1 0 + 18 22 1 0 + 19 20 2 0 + 20 21 1 0 + 24 25 1 0 + 2 27 1 0 + 3 28 1 1 + 5 29 1 0 + 5 30 1 0 + 5 31 1 0 + 9 32 1 0 + 12 33 1 0 + 13 34 1 0 + 15 35 1 0 + 17 36 1 0 + 19 37 1 0 + 21 38 1 0 + 24 39 1 0 + 24 40 1 0 + 25 41 1 0 + 26 42 1 0 + 26 43 1 0 + 26 44 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6ahs/6ahs_input_conf_2.sdf b/6ahs/6ahs_input_conf_2.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8a17d305d55ae1e43d0edb5a66cc9ec7633820eb --- /dev/null +++ b/6ahs/6ahs_input_conf_2.sdf @@ -0,0 +1,100 @@ +6ahs_ligand + RDKit 3D + + 44 47 0 0 0 0 0 0 0 0999 V2000 + 3.4702 1.2671 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0969 0.0300 2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4238 1.3530 1.2531 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.3645 0.2882 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5114 -3.9620 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1104 3.3120 -0.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2446 1.8895 -1.0801 S 0 0 0 0 0 6 0 0 0 0 0 0 + 2.5053 1.3529 -2.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1114 0.5171 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8199 1.5422 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3795 2.4901 -1.5411 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7987 1.0494 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4389 0.2942 1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7490 1.2075 -0.6162 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1671 1.8722 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3879 -0.1114 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0146 -1.1837 -1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8427 -0.2651 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4604 -1.5357 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8560 -2.6121 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3784 -2.4283 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1977 0.9981 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6566 1.1690 0.4275 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6292 0.5224 2.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8192 -0.2389 2.2205 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7118 -0.1469 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8158 -0.5576 2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3646 2.4136 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3176 -4.4883 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5978 -3.8716 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1285 -4.5639 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0784 0.2913 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8512 1.2558 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2065 -0.0844 2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0349 2.9182 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9637 -1.0679 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4185 -1.6787 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8585 -3.2595 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8318 1.1810 3.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7868 -0.1294 2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4443 -0.4989 2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0780 0.5333 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6338 -1.1549 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4188 -0.1587 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 9 1 0 + 1 10 2 0 + 9 2 2 0 + 2 13 1 0 + 22 3 1 0 + 3 23 1 0 + 3 24 1 0 + 23 4 2 0 + 4 25 1 0 + 4 26 1 0 + 20 5 1 0 + 7 6 2 0 + 7 8 2 0 + 14 7 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 2 0 + 15 14 1 0 + 16 14 1 0 + 22 15 2 0 + 16 17 1 0 + 18 16 2 0 + 17 21 2 0 + 19 18 1 0 + 18 22 1 0 + 19 20 2 0 + 20 21 1 0 + 24 25 1 0 + 2 27 1 0 + 3 28 1 1 + 5 29 1 0 + 5 30 1 0 + 5 31 1 0 + 9 32 1 0 + 12 33 1 0 + 13 34 1 0 + 15 35 1 0 + 17 36 1 0 + 19 37 1 0 + 21 38 1 0 + 24 39 1 0 + 24 40 1 0 + 25 41 1 0 + 26 42 1 0 + 26 43 1 0 + 26 44 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6ahs/6ahs_input_conf_3.sdf b/6ahs/6ahs_input_conf_3.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b0bf11646a1585077d464c1ca50635f4a958b5d9 --- /dev/null +++ b/6ahs/6ahs_input_conf_3.sdf @@ -0,0 +1,100 @@ +6ahs_ligand + RDKit 3D + + 44 47 0 0 0 0 0 0 0 0999 V2000 + 3.0963 1.5894 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7375 3.6849 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4485 0.6360 0.1867 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.2372 2.5973 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4112 -4.9482 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4721 1.7061 2.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6609 0.7230 1.3502 S 0 0 0 0 0 6 0 0 0 0 0 0 + 3.5814 -0.3843 1.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3860 2.9576 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1693 0.9495 -1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8438 -0.7266 -1.6373 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5308 1.6918 -2.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8121 3.0525 -2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0985 0.1094 1.0645 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0500 0.9392 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7004 -1.2108 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3768 -2.4155 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6633 -1.2006 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3554 -2.4305 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6879 -3.6370 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6667 -3.6149 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0707 0.1630 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6292 2.0842 0.5428 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7435 0.5386 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4896 1.7620 -1.5572 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5810 4.0546 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9548 4.7417 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1963 0.0665 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4810 -4.8057 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3100 -5.4995 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9976 -5.5467 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3380 3.4670 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6036 1.2123 -3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0928 3.6158 -3.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1661 2.0145 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4302 -2.4439 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4132 -2.4386 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1946 -4.5452 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3362 -0.3473 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8294 0.5359 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4689 2.1638 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7536 4.6003 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4820 4.2067 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7436 4.4389 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 9 1 0 + 1 10 2 0 + 9 2 2 0 + 2 13 1 0 + 22 3 1 0 + 3 23 1 0 + 3 24 1 0 + 23 4 2 0 + 4 25 1 0 + 4 26 1 0 + 20 5 1 0 + 7 6 2 0 + 7 8 2 0 + 14 7 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 2 0 + 15 14 1 0 + 16 14 1 0 + 22 15 2 0 + 16 17 1 0 + 18 16 2 0 + 17 21 2 0 + 19 18 1 0 + 18 22 1 0 + 19 20 2 0 + 20 21 1 0 + 24 25 1 0 + 2 27 1 0 + 3 28 1 1 + 5 29 1 0 + 5 30 1 0 + 5 31 1 0 + 9 32 1 0 + 12 33 1 0 + 13 34 1 0 + 15 35 1 0 + 17 36 1 0 + 19 37 1 0 + 21 38 1 0 + 24 39 1 0 + 24 40 1 0 + 25 41 1 0 + 26 42 1 0 + 26 43 1 0 + 26 44 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6ahs/6ahs_input_conf_4.sdf b/6ahs/6ahs_input_conf_4.sdf new file mode 100644 index 0000000000000000000000000000000000000000..685a1e780b8446ec26d1e542ecd093db575af0b9 --- /dev/null +++ b/6ahs/6ahs_input_conf_4.sdf @@ -0,0 +1,100 @@ +6ahs_ligand + RDKit 3D + + 44 47 0 0 0 0 0 0 0 0999 V2000 + 3.3596 1.1958 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6650 0.5271 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6670 0.5512 0.7699 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0689 2.2495 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2254 -4.5478 1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6146 2.5962 -1.8718 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9736 1.2149 -1.6146 S 0 0 0 0 0 6 0 0 0 0 0 0 + 2.2424 0.2951 -2.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5417 0.5843 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3165 1.7732 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9516 2.6027 1.3984 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4504 1.7086 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6179 1.0856 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6810 0.5012 -0.7709 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4963 1.1413 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6700 -0.7925 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6009 -1.8423 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5550 -0.9444 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8381 -2.1792 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0938 -3.2277 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2904 -3.0540 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2930 0.2811 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8765 2.0184 0.9975 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7871 0.1136 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7403 1.1930 -0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6566 3.6259 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5769 0.0504 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7923 0.0524 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7256 -5.2012 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8786 -4.4141 2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6865 -5.0410 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5994 0.1480 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4338 2.1526 2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4920 1.0457 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6730 2.1624 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5363 -1.7448 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7817 -2.3162 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0047 -3.8734 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2186 -0.8512 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4464 0.0619 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3495 1.3963 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1952 4.2327 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7350 3.5712 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4746 4.0939 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 9 1 0 + 1 10 2 0 + 9 2 2 0 + 2 13 1 0 + 22 3 1 0 + 3 23 1 0 + 3 24 1 0 + 23 4 2 0 + 4 25 1 0 + 4 26 1 0 + 20 5 1 0 + 7 6 2 0 + 7 8 2 0 + 14 7 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 2 0 + 15 14 1 0 + 16 14 1 0 + 22 15 2 0 + 16 17 1 0 + 18 16 2 0 + 17 21 2 0 + 19 18 1 0 + 18 22 1 0 + 19 20 2 0 + 20 21 1 0 + 24 25 1 0 + 2 27 1 0 + 3 28 1 1 + 5 29 1 0 + 5 30 1 0 + 5 31 1 0 + 9 32 1 0 + 12 33 1 0 + 13 34 1 0 + 15 35 1 0 + 17 36 1 0 + 19 37 1 0 + 21 38 1 0 + 24 39 1 0 + 24 40 1 0 + 25 41 1 0 + 26 42 1 0 + 26 43 1 0 + 26 44 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6ahs/6ahs_input_conf_5.sdf b/6ahs/6ahs_input_conf_5.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5b17176fc0ce95b367a6ed2ff13b5777d0ede0bf --- /dev/null +++ b/6ahs/6ahs_input_conf_5.sdf @@ -0,0 +1,100 @@ +6ahs_ligand + RDKit 3D + + 44 47 0 0 0 0 0 0 0 0999 V2000 + 3.5931 1.1101 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4772 0.0966 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5021 1.5553 0.8116 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0826 0.8436 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3495 -3.8914 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1536 0.2752 2.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6839 1.2804 1.5307 S 0 0 0 0 0 6 0 0 0 0 0 0 + 2.6562 2.6847 1.8935 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7278 0.2807 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2294 1.7759 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9019 2.8666 -1.2735 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9886 1.5821 -2.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1047 0.7438 -2.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0849 0.8194 1.1778 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0100 1.6561 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7043 -0.4294 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4243 -1.6173 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6757 -0.3468 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3354 -1.4909 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6266 -2.6763 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7378 -2.7319 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1157 0.9758 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0054 1.5794 -0.5972 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5599 0.7970 1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4245 0.2580 0.6139 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9352 0.6739 -1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3525 -0.5496 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4620 2.5935 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1959 -3.6078 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7210 -4.4813 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6862 -4.5178 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0379 -0.2298 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7174 2.0911 -3.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6866 0.6042 -3.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1283 2.6740 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4855 -1.6965 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4025 -1.4511 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2892 -3.6563 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1466 0.0075 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1264 1.4950 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4075 0.1356 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3310 -0.3445 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3499 0.8677 -2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7685 1.3801 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 9 1 0 + 1 10 2 0 + 9 2 2 0 + 2 13 1 0 + 22 3 1 0 + 3 23 1 0 + 3 24 1 0 + 23 4 2 0 + 4 25 1 0 + 4 26 1 0 + 20 5 1 0 + 7 6 2 0 + 7 8 2 0 + 14 7 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 2 0 + 15 14 1 0 + 16 14 1 0 + 22 15 2 0 + 16 17 1 0 + 18 16 2 0 + 17 21 2 0 + 19 18 1 0 + 18 22 1 0 + 19 20 2 0 + 20 21 1 0 + 24 25 1 0 + 2 27 1 0 + 3 28 1 1 + 5 29 1 0 + 5 30 1 0 + 5 31 1 0 + 9 32 1 0 + 12 33 1 0 + 13 34 1 0 + 15 35 1 0 + 17 36 1 0 + 19 37 1 0 + 21 38 1 0 + 24 39 1 0 + 24 40 1 0 + 25 41 1 0 + 26 42 1 0 + 26 43 1 0 + 26 44 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6ahs/6ahs_input_conf_6.sdf b/6ahs/6ahs_input_conf_6.sdf new file mode 100644 index 0000000000000000000000000000000000000000..316e18989b1c6d20c2d39c3a435971fada558609 --- /dev/null +++ b/6ahs/6ahs_input_conf_6.sdf @@ -0,0 +1,100 @@ +6ahs_ligand + RDKit 3D + + 44 47 0 0 0 0 0 0 0 0999 V2000 + 3.0595 1.3958 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0408 0.8389 -2.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8092 0.3530 0.3792 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0192 2.0352 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5561 -4.8856 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8756 2.8306 1.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2699 1.4548 1.2171 S 0 0 0 0 0 6 0 0 0 0 0 0 + 3.0689 0.6976 2.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3950 0.8824 -1.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3641 1.8852 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2640 2.5833 0.8009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0008 1.8367 -1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3432 1.3121 -2.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8096 0.5799 1.0797 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3974 1.1754 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7093 -0.7954 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6582 -1.8253 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6428 -1.0695 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0528 -2.4173 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1197 -3.4562 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2231 -3.1490 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3421 0.1812 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2378 1.7730 0.5997 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2014 0.0250 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1915 1.0464 -1.3471 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6468 3.3828 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5244 0.4369 -3.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3824 -0.2741 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5866 -5.0155 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0744 -5.5486 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4940 -5.1930 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3750 0.5132 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0157 2.2134 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8461 1.2800 -3.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5075 2.2539 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7078 -1.6238 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0983 -2.6522 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9559 -3.9488 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6213 -0.9805 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3588 0.1293 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3315 1.3315 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7756 3.8661 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9971 4.0016 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6213 3.2832 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 9 1 0 + 1 10 2 0 + 9 2 2 0 + 2 13 1 0 + 22 3 1 0 + 3 23 1 0 + 3 24 1 0 + 23 4 2 0 + 4 25 1 0 + 4 26 1 0 + 20 5 1 0 + 7 6 2 0 + 7 8 2 0 + 14 7 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 2 0 + 15 14 1 0 + 16 14 1 0 + 22 15 2 0 + 16 17 1 0 + 18 16 2 0 + 17 21 2 0 + 19 18 1 0 + 18 22 1 0 + 19 20 2 0 + 20 21 1 0 + 24 25 1 0 + 2 27 1 0 + 3 28 1 1 + 5 29 1 0 + 5 30 1 0 + 5 31 1 0 + 9 32 1 0 + 12 33 1 0 + 13 34 1 0 + 15 35 1 0 + 17 36 1 0 + 19 37 1 0 + 21 38 1 0 + 24 39 1 0 + 24 40 1 0 + 25 41 1 0 + 26 42 1 0 + 26 43 1 0 + 26 44 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6ahs/6ahs_input_conf_7.sdf b/6ahs/6ahs_input_conf_7.sdf new file mode 100644 index 0000000000000000000000000000000000000000..61346805c18904389e50384389c2a4b32cacaf6c --- /dev/null +++ b/6ahs/6ahs_input_conf_7.sdf @@ -0,0 +1,100 @@ +6ahs_ligand + RDKit 3D + + 44 47 0 0 0 0 0 0 0 0999 V2000 + 3.6245 1.1254 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6756 -0.1621 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4679 1.6310 0.6851 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.3581 0.4763 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2765 -3.9365 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4071 3.2990 -0.8773 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4307 1.8765 -1.1610 S 0 0 0 0 0 6 0 0 0 0 0 0 + 2.6453 1.3785 -2.5085 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7074 0.4596 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5304 1.1889 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2871 2.0221 2.1548 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5085 0.5600 2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5740 -0.1155 1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9173 1.2478 -0.7064 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1175 2.0195 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5847 -0.0881 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2826 -1.2356 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7120 -0.1614 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3066 -1.4362 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6132 -2.5948 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6638 -2.4804 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1556 1.1780 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6025 1.2372 -0.2067 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7902 1.0619 2.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9290 0.2100 1.8094 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6445 -0.0903 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5101 -0.6794 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4620 2.7272 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8403 -4.1502 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5352 -4.7280 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9609 -3.9653 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8068 0.4180 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4514 0.5977 3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3282 -0.5973 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0353 3.0987 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2692 -1.1794 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3166 -1.5191 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1941 -3.3709 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0898 1.8665 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9676 0.5016 2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6248 0.0839 2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8509 0.2777 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5744 -1.1816 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4625 0.2013 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 9 1 0 + 1 10 2 0 + 9 2 2 0 + 2 13 1 0 + 22 3 1 0 + 3 23 1 0 + 3 24 1 0 + 23 4 2 0 + 4 25 1 0 + 4 26 1 0 + 20 5 1 0 + 7 6 2 0 + 7 8 2 0 + 14 7 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 2 0 + 15 14 1 0 + 16 14 1 0 + 22 15 2 0 + 16 17 1 0 + 18 16 2 0 + 17 21 2 0 + 19 18 1 0 + 18 22 1 0 + 19 20 2 0 + 20 21 1 0 + 24 25 1 0 + 2 27 1 0 + 3 28 1 1 + 5 29 1 0 + 5 30 1 0 + 5 31 1 0 + 9 32 1 0 + 12 33 1 0 + 13 34 1 0 + 15 35 1 0 + 17 36 1 0 + 19 37 1 0 + 21 38 1 0 + 24 39 1 0 + 24 40 1 0 + 25 41 1 0 + 26 42 1 0 + 26 43 1 0 + 26 44 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6ahs/6ahs_input_conf_8.sdf b/6ahs/6ahs_input_conf_8.sdf new file mode 100644 index 0000000000000000000000000000000000000000..faf49c254ea5f8592d1c6bbc921a8725b75cec63 --- /dev/null +++ b/6ahs/6ahs_input_conf_8.sdf @@ -0,0 +1,100 @@ +6ahs_ligand + RDKit 3D + + 44 47 0 0 0 0 0 0 0 0999 V2000 + 3.3285 1.2471 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4993 0.5545 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7659 0.3988 0.3315 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.0545 2.2010 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3627 -4.7434 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8650 0.7379 2.5048 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2742 1.4516 1.3859 S 0 0 0 0 0 6 0 0 0 0 0 0 + 1.9279 2.8565 1.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6234 0.7486 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9248 1.5757 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3892 2.2473 -1.7189 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8131 1.3757 -2.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0926 0.8642 -2.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8447 0.5977 1.0419 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3887 1.1819 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7794 -0.7512 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7518 -1.7656 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5615 -1.0118 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9293 -2.3276 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0297 -3.3521 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3563 -3.0587 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2990 0.2146 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3022 1.5654 1.1059 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0848 0.6980 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1262 1.6970 -1.0252 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7595 3.4677 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4996 0.1659 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3156 -0.4913 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2697 -5.4880 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3981 -4.9562 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2639 -4.8590 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9618 0.5073 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5162 1.6257 -3.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7736 0.7173 -2.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5320 2.2347 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7866 -1.5778 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9641 -2.5503 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1062 -3.8482 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4390 -0.1913 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2269 1.1162 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2249 2.3655 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7073 3.5414 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9545 3.4894 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1278 4.3192 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 9 1 0 + 1 10 2 0 + 9 2 2 0 + 2 13 1 0 + 22 3 1 0 + 3 23 1 0 + 3 24 1 0 + 23 4 2 0 + 4 25 1 0 + 4 26 1 0 + 20 5 1 0 + 7 6 2 0 + 7 8 2 0 + 14 7 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 2 0 + 15 14 1 0 + 16 14 1 0 + 22 15 2 0 + 16 17 1 0 + 18 16 2 0 + 17 21 2 0 + 19 18 1 0 + 18 22 1 0 + 19 20 2 0 + 20 21 1 0 + 24 25 1 0 + 2 27 1 0 + 3 28 1 1 + 5 29 1 0 + 5 30 1 0 + 5 31 1 0 + 9 32 1 0 + 12 33 1 0 + 13 34 1 0 + 15 35 1 0 + 17 36 1 0 + 19 37 1 0 + 21 38 1 0 + 24 39 1 0 + 24 40 1 0 + 25 41 1 0 + 26 42 1 0 + 26 43 1 0 + 26 44 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6ahs/6ahs_input_conf_9.sdf b/6ahs/6ahs_input_conf_9.sdf new file mode 100644 index 0000000000000000000000000000000000000000..acc214acba7c09ad02b778facb304b8ee3d6996c --- /dev/null +++ b/6ahs/6ahs_input_conf_9.sdf @@ -0,0 +1,100 @@ +6ahs_ligand + RDKit 3D + + 44 47 0 0 0 0 0 0 0 0999 V2000 + 3.1813 1.3789 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9594 3.5763 -1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3235 0.8785 0.3786 C 0 0 1 0 0 0 0 0 0 0 0 0 + -3.3545 2.4288 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3719 -3.9961 3.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1907 -0.1300 -2.6068 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5539 -0.2028 -1.2006 S 0 0 0 0 0 6 0 0 0 0 0 0 + 3.4645 -1.2186 -0.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4668 2.3146 -1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4047 1.7048 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1355 0.6241 1.9487 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8956 2.9763 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1714 3.9082 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0609 -0.3662 -0.3982 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0525 0.5430 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6656 -1.3932 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2961 -2.5692 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6292 -1.0602 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2918 -1.9228 1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6748 -3.1030 2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6114 -3.4072 1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0119 0.1692 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2436 2.2811 -0.1534 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4743 0.2024 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2046 1.3542 -0.8846 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6650 3.6997 -1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1844 4.2948 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5779 0.9490 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0084 -5.0265 3.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1984 -3.6341 4.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4504 -4.0184 2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3115 2.0703 -2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0759 3.2478 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5568 4.8902 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1642 1.3947 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2972 -2.8424 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2874 -1.6709 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1074 -4.3112 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0934 -0.4266 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1140 -0.3957 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7595 1.2403 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0031 4.5050 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5217 3.5415 -2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7036 3.9857 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 9 1 0 + 1 10 2 0 + 9 2 2 0 + 2 13 1 0 + 22 3 1 0 + 3 23 1 0 + 3 24 1 0 + 23 4 2 0 + 4 25 1 0 + 4 26 1 0 + 20 5 1 0 + 7 6 2 0 + 7 8 2 0 + 14 7 1 0 + 10 11 1 0 + 10 12 1 0 + 12 13 2 0 + 15 14 1 0 + 16 14 1 0 + 22 15 2 0 + 16 17 1 0 + 18 16 2 0 + 17 21 2 0 + 19 18 1 0 + 18 22 1 0 + 19 20 2 0 + 20 21 1 0 + 24 25 1 0 + 2 27 1 0 + 3 28 1 1 + 5 29 1 0 + 5 30 1 0 + 5 31 1 0 + 9 32 1 0 + 12 33 1 0 + 13 34 1 0 + 15 35 1 0 + 17 36 1 0 + 19 37 1 0 + 21 38 1 0 + 24 39 1 0 + 24 40 1 0 + 25 41 1 0 + 26 42 1 0 + 26 43 1 0 + 26 44 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6bqd/6bqd_input_conf_0.sdf b/6bqd/6bqd_input_conf_0.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d786247e4fd9f96b21011f3734828e97e60d7ecb --- /dev/null +++ b/6bqd/6bqd_input_conf_0.sdf @@ -0,0 +1,103 @@ +6bqd_ligand + RDKit 3D + + 46 48 0 0 0 0 0 0 0 0999 V2000 + -3.8347 1.0025 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3281 -0.5062 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5881 0.0056 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6540 -0.7734 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0233 -1.4621 -1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3254 -2.3328 -2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2095 -2.6932 -3.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3048 -1.3158 -2.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4283 0.2256 1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8908 -0.2368 3.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2858 0.5458 2.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8899 0.1553 -0.4338 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4110 -2.0694 -3.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4623 -0.4158 -2.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6830 -0.8351 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8537 -1.4100 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1211 -1.4866 1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2301 -0.9824 1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0639 -0.3902 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8005 -0.3332 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2327 0.1169 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4044 -0.3179 -1.8734 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0846 1.0357 -0.1259 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7247 1.8641 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3011 1.4100 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3145 1.9048 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6382 1.3302 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 0.5602 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7012 -2.6665 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0875 -3.3396 -4.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0197 -0.6441 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1033 -0.6029 4.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4628 -1.0985 3.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5631 0.4024 4.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7024 1.4189 3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2499 -2.1457 -3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0011 -1.8236 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2431 -1.9533 2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2201 -1.0653 1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6955 0.0987 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4252 1.6576 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8060 2.9164 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7034 1.6924 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1273 2.3537 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5975 0.6481 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1088 1.5366 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 + 12 1 1 0 + 2 8 1 0 + 12 2 1 0 + 2 14 2 0 + 3 4 2 0 + 3 12 1 0 + 4 5 1 0 + 4 15 1 0 + 5 6 1 0 + 5 8 2 0 + 6 7 2 0 + 7 13 1 0 + 8 13 1 0 + 9 11 2 0 + 11 10 1 0 + 15 16 2 0 + 15 20 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 23 25 1 0 + 1 26 1 0 + 1 27 1 0 + 3 28 1 0 + 6 29 1 0 + 7 30 1 0 + 9 31 1 0 + 10 32 1 0 + 10 33 1 0 + 10 34 1 0 + 11 35 1 0 + 13 36 1 0 + 16 37 1 0 + 17 38 1 0 + 18 39 1 0 + 20 40 1 0 + 24 41 1 0 + 24 42 1 0 + 24 43 1 0 + 25 44 1 0 + 25 45 1 0 + 25 46 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6bqd/6bqd_input_conf_1.sdf b/6bqd/6bqd_input_conf_1.sdf new file mode 100644 index 0000000000000000000000000000000000000000..59142f20099c092766aed793afd6ba3aef0b9c5a --- /dev/null +++ b/6bqd/6bqd_input_conf_1.sdf @@ -0,0 +1,103 @@ +6bqd_ligand + RDKit 3D + + 46 48 0 0 0 0 0 0 0 0999 V2000 + -3.5586 1.3362 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4054 -1.0172 -1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3594 0.3449 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5396 -0.6701 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1340 -1.9386 -1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5992 -3.1838 -1.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6683 -4.0490 -2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5008 -2.0716 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5492 1.4162 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6075 1.2482 3.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6179 1.1669 1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7513 0.2016 -0.7408 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8208 -3.3620 -1.7281 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6196 -1.1863 -0.9474 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9067 -0.3787 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5644 -0.4351 -2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9281 -0.1457 -2.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6503 0.1938 -1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0064 0.2250 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6372 -0.0424 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7429 0.6170 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2840 1.5479 1.6366 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9141 -0.0612 1.3102 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2680 -1.3866 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6932 0.4313 2.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1469 2.2585 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5797 1.2360 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9694 1.3333 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4405 -3.4355 -2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7094 -5.0933 -2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6079 1.7046 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8695 0.2757 3.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6284 1.5410 3.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3443 1.9831 3.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5587 0.8688 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7625 -3.7352 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0101 -0.6925 -3.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4212 -0.1752 -3.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7054 0.4431 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1499 0.0105 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2379 -1.3243 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3459 -2.0668 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5265 -1.7978 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7575 0.3062 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4958 1.4898 2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4301 -0.1468 3.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 + 12 1 1 0 + 2 8 1 0 + 12 2 1 0 + 2 14 2 0 + 3 4 2 0 + 3 12 1 0 + 4 5 1 0 + 4 15 1 0 + 5 6 1 0 + 5 8 2 0 + 6 7 2 0 + 7 13 1 0 + 8 13 1 0 + 9 11 2 0 + 11 10 1 0 + 15 16 2 0 + 15 20 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 23 25 1 0 + 1 26 1 0 + 1 27 1 0 + 3 28 1 0 + 6 29 1 0 + 7 30 1 0 + 9 31 1 0 + 10 32 1 0 + 10 33 1 0 + 10 34 1 0 + 11 35 1 0 + 13 36 1 0 + 16 37 1 0 + 17 38 1 0 + 18 39 1 0 + 20 40 1 0 + 24 41 1 0 + 24 42 1 0 + 24 43 1 0 + 25 44 1 0 + 25 45 1 0 + 25 46 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6bqd/6bqd_input_conf_2.sdf b/6bqd/6bqd_input_conf_2.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e1a149025cfb7654ce89189c21be53eadfbe2a3d --- /dev/null +++ b/6bqd/6bqd_input_conf_2.sdf @@ -0,0 +1,103 @@ +6bqd_ligand + RDKit 3D + + 46 48 0 0 0 0 0 0 0 0999 V2000 + -3.4117 -0.1937 1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4146 -1.1193 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2835 -0.8422 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5336 -1.3154 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2110 -1.7239 -1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7595 -2.2344 -3.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8827 -2.4379 -3.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5828 -1.6181 -1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3940 1.3073 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4602 3.5539 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4785 2.0622 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6810 -0.7361 0.3115 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9869 -2.0585 -3.1294 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6371 -1.0542 -0.9258 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9275 -1.3983 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5615 -2.6498 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9442 -2.7445 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7062 -1.5877 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0780 -0.3371 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6974 -0.2381 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8702 0.9070 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7145 1.7716 -0.8097 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7564 1.0359 1.1181 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6360 2.1918 1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6886 0.2600 2.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4378 -0.5786 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9411 -0.5295 2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8294 -0.5232 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2616 -2.4293 -3.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9916 -2.8117 -4.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4321 1.7877 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7997 3.8825 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4601 3.9646 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1347 3.9721 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4409 1.5834 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9500 -2.0843 -3.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9780 -3.5605 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4252 -3.7195 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7851 -1.6604 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2331 0.7450 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1961 2.9550 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6117 1.8915 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7744 2.6112 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5741 0.9481 3.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8446 -0.4309 2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6236 -0.2960 2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 + 12 1 1 0 + 2 8 1 0 + 12 2 1 0 + 2 14 2 0 + 3 4 2 0 + 3 12 1 0 + 4 5 1 0 + 4 15 1 0 + 5 6 1 0 + 5 8 2 0 + 6 7 2 0 + 7 13 1 0 + 8 13 1 0 + 9 11 2 0 + 11 10 1 0 + 15 16 2 0 + 15 20 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 23 25 1 0 + 1 26 1 0 + 1 27 1 0 + 3 28 1 0 + 6 29 1 0 + 7 30 1 0 + 9 31 1 0 + 10 32 1 0 + 10 33 1 0 + 10 34 1 0 + 11 35 1 0 + 13 36 1 0 + 16 37 1 0 + 17 38 1 0 + 18 39 1 0 + 20 40 1 0 + 24 41 1 0 + 24 42 1 0 + 24 43 1 0 + 25 44 1 0 + 25 45 1 0 + 25 46 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6bqd/6bqd_input_conf_3.sdf b/6bqd/6bqd_input_conf_3.sdf new file mode 100644 index 0000000000000000000000000000000000000000..0b307f31b60cdd6c34250d9018a805f0b9ca3e74 --- /dev/null +++ b/6bqd/6bqd_input_conf_3.sdf @@ -0,0 +1,103 @@ +6bqd_ligand + RDKit 3D + + 46 48 0 0 0 0 0 0 0 0999 V2000 + -3.3181 -0.8801 1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2291 -1.5467 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2770 -0.4611 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5365 -0.4925 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1272 -1.0666 -1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6564 -1.2699 -3.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6819 -1.8787 -3.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4110 -1.5587 -1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9466 0.4810 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8921 2.0607 1.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2682 0.7082 1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5824 -0.9704 0.4428 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7454 -2.0488 -3.0912 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3677 -2.0058 -0.6529 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8160 0.1003 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1107 1.2491 -1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3806 1.8297 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3724 1.2605 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0926 0.0996 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8163 -0.4709 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1180 -0.5033 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8193 -0.6675 2.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3611 -0.8340 0.4644 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6208 -1.0360 -0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3953 -1.2976 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6327 -1.0440 2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0753 -1.6710 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8900 -0.0245 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3137 -1.0100 -3.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7469 -2.2079 -4.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2664 1.3147 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1478 2.8489 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5896 2.0824 2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4489 2.2891 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9494 -0.1250 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6380 -2.4709 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3429 1.7063 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5898 2.7305 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3534 1.7247 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6122 -1.3598 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9499 -2.0689 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4182 -0.3538 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7391 -0.8727 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4046 -2.3916 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3646 -0.9184 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2169 -0.9491 2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 + 12 1 1 0 + 2 8 1 0 + 12 2 1 0 + 2 14 2 0 + 3 4 2 0 + 3 12 1 0 + 4 5 1 0 + 4 15 1 0 + 5 6 1 0 + 5 8 2 0 + 6 7 2 0 + 7 13 1 0 + 8 13 1 0 + 9 11 2 0 + 11 10 1 0 + 15 16 2 0 + 15 20 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 23 25 1 0 + 1 26 1 0 + 1 27 1 0 + 3 28 1 0 + 6 29 1 0 + 7 30 1 0 + 9 31 1 0 + 10 32 1 0 + 10 33 1 0 + 10 34 1 0 + 11 35 1 0 + 13 36 1 0 + 16 37 1 0 + 17 38 1 0 + 18 39 1 0 + 20 40 1 0 + 24 41 1 0 + 24 42 1 0 + 24 43 1 0 + 25 44 1 0 + 25 45 1 0 + 25 46 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6bqd/6bqd_input_conf_4.sdf b/6bqd/6bqd_input_conf_4.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c2da01a764507404a299a4edc1a005b7ca37f08c --- /dev/null +++ b/6bqd/6bqd_input_conf_4.sdf @@ -0,0 +1,103 @@ +6bqd_ligand + RDKit 3D + + 46 48 0 0 0 0 0 0 0 0999 V2000 + -3.3679 1.3483 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2829 -0.2981 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2864 0.0934 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5317 -0.8174 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1372 -1.5303 -1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6590 -2.5128 -2.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7077 -2.8258 -3.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4488 -1.2610 -1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9173 0.6920 1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7684 -0.1920 3.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2227 0.4583 1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6204 0.3669 -0.2583 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7925 -2.0590 -3.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4467 -0.0903 -1.6422 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8523 -1.0259 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2259 -2.2582 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5263 -2.4641 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4695 -1.4420 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1108 -0.2204 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8042 -0.0032 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0837 0.8915 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7509 1.9661 0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3198 0.6688 -0.4387 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3100 1.7299 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5999 -0.4141 -1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7055 2.1763 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1705 1.7755 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8883 0.6559 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3309 -2.9484 -2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7761 -3.5241 -4.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1915 0.4071 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3018 -1.1087 2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9815 -0.4523 3.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4720 0.4825 3.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9495 0.7349 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7047 -2.0658 -3.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4964 -3.0621 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7972 -3.4175 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4742 -1.5929 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5388 0.9626 -0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2676 2.3027 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1254 2.4037 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3035 1.2869 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7386 -1.0613 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4318 -1.0052 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8878 0.0189 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 + 12 1 1 0 + 2 8 1 0 + 12 2 1 0 + 2 14 2 0 + 3 4 2 0 + 3 12 1 0 + 4 5 1 0 + 4 15 1 0 + 5 6 1 0 + 5 8 2 0 + 6 7 2 0 + 7 13 1 0 + 8 13 1 0 + 9 11 2 0 + 11 10 1 0 + 15 16 2 0 + 15 20 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 23 25 1 0 + 1 26 1 0 + 1 27 1 0 + 3 28 1 0 + 6 29 1 0 + 7 30 1 0 + 9 31 1 0 + 10 32 1 0 + 10 33 1 0 + 10 34 1 0 + 11 35 1 0 + 13 36 1 0 + 16 37 1 0 + 17 38 1 0 + 18 39 1 0 + 20 40 1 0 + 24 41 1 0 + 24 42 1 0 + 24 43 1 0 + 25 44 1 0 + 25 45 1 0 + 25 46 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6bqd/6bqd_input_conf_5.sdf b/6bqd/6bqd_input_conf_5.sdf new file mode 100644 index 0000000000000000000000000000000000000000..42831f14bdbedeed63235b3e566a05a545364547 --- /dev/null +++ b/6bqd/6bqd_input_conf_5.sdf @@ -0,0 +1,103 @@ +6bqd_ligand + RDKit 3D + + 46 48 0 0 0 0 0 0 0 0999 V2000 + -3.5292 -0.5495 1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4186 -1.0739 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3498 -1.0134 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5488 -1.3072 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1656 -1.5067 -1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6535 -1.8058 -3.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7372 -1.8707 -4.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5337 -1.3880 -1.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5087 0.9410 1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5548 3.2183 1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5762 1.7371 1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7431 -0.8937 0.3344 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8766 -1.6144 -3.2907 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6349 -0.9871 -1.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9014 -1.4211 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5500 -2.6553 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9175 -2.7808 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6526 -1.6699 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0173 -0.4304 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6447 -0.3061 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7680 0.7551 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3286 1.3456 1.7524 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9303 1.1304 0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7245 2.2094 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2595 0.7378 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5543 -0.9207 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1055 -1.0453 2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9423 -0.8579 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3810 -1.9553 -3.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7970 -2.0719 -5.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5599 1.3753 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2775 3.5049 2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8296 3.7182 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5685 3.5823 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5247 1.3054 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8242 -1.5864 -3.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9858 -3.5320 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4037 -3.7471 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7110 -1.7720 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1647 0.6617 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7852 1.9937 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4580 3.1419 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5455 2.3229 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5070 0.0879 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2270 0.2279 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3321 1.6395 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 + 12 1 1 0 + 2 8 1 0 + 12 2 1 0 + 2 14 2 0 + 3 4 2 0 + 3 12 1 0 + 4 5 1 0 + 4 15 1 0 + 5 6 1 0 + 5 8 2 0 + 6 7 2 0 + 7 13 1 0 + 8 13 1 0 + 9 11 2 0 + 11 10 1 0 + 15 16 2 0 + 15 20 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 23 25 1 0 + 1 26 1 0 + 1 27 1 0 + 3 28 1 0 + 6 29 1 0 + 7 30 1 0 + 9 31 1 0 + 10 32 1 0 + 10 33 1 0 + 10 34 1 0 + 11 35 1 0 + 13 36 1 0 + 16 37 1 0 + 17 38 1 0 + 18 39 1 0 + 20 40 1 0 + 24 41 1 0 + 24 42 1 0 + 24 43 1 0 + 25 44 1 0 + 25 45 1 0 + 25 46 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6bqd/6bqd_input_conf_6.sdf b/6bqd/6bqd_input_conf_6.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d1499dc6a2c94d5466e0c0e92af826a6a0454052 --- /dev/null +++ b/6bqd/6bqd_input_conf_6.sdf @@ -0,0 +1,103 @@ +6bqd_ligand + RDKit 3D + + 46 48 0 0 0 0 0 0 0 0999 V2000 + -3.6115 1.1011 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4859 -1.1475 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4193 0.1199 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6080 -0.8592 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2188 -2.0568 -1.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6962 -3.2524 -2.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7780 -4.0599 -2.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5915 -2.1635 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6190 1.0114 1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1314 1.8385 3.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1134 1.9455 2.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8176 0.0057 -0.7607 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9264 -3.3883 -2.2269 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7050 -1.2918 -1.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8473 -0.6016 -1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5547 -0.5055 -2.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9336 -0.2805 -2.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6179 -0.1392 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9154 -0.2102 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5395 -0.4627 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6261 -0.0943 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4600 -0.9950 2.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4538 1.0052 1.4823 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3775 2.2611 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2598 1.0205 2.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6418 1.0468 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1930 2.0513 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0186 1.0548 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3441 -3.5104 -2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8299 -5.0558 -2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0822 0.1186 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6042 0.9131 3.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1082 1.8631 3.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6818 2.6823 4.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6549 2.8417 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8746 -3.7325 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0323 -0.6177 -3.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4724 -0.2269 -3.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6945 0.0107 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0180 -0.5628 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1789 3.0709 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5803 2.2683 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3400 2.4373 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4170 0.0115 3.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7459 1.6201 3.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2333 1.4661 2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 + 12 1 1 0 + 2 8 1 0 + 12 2 1 0 + 2 14 2 0 + 3 4 2 0 + 3 12 1 0 + 4 5 1 0 + 4 15 1 0 + 5 6 1 0 + 5 8 2 0 + 6 7 2 0 + 7 13 1 0 + 8 13 1 0 + 9 11 2 0 + 11 10 1 0 + 15 16 2 0 + 15 20 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 23 25 1 0 + 1 26 1 0 + 1 27 1 0 + 3 28 1 0 + 6 29 1 0 + 7 30 1 0 + 9 31 1 0 + 10 32 1 0 + 10 33 1 0 + 10 34 1 0 + 11 35 1 0 + 13 36 1 0 + 16 37 1 0 + 17 38 1 0 + 18 39 1 0 + 20 40 1 0 + 24 41 1 0 + 24 42 1 0 + 24 43 1 0 + 25 44 1 0 + 25 45 1 0 + 25 46 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6bqd/6bqd_input_conf_7.sdf b/6bqd/6bqd_input_conf_7.sdf new file mode 100644 index 0000000000000000000000000000000000000000..cfaebb8cc0995a22cfb4568e840e1e9d8c46eb5d --- /dev/null +++ b/6bqd/6bqd_input_conf_7.sdf @@ -0,0 +1,103 @@ +6bqd_ligand + RDKit 3D + + 46 48 0 0 0 0 0 0 0 0999 V2000 + -4.0264 0.7389 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4325 -1.3724 -1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6863 0.2992 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6929 -0.4473 -1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0361 -1.7260 -1.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2800 -2.7365 -2.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1627 -3.7513 -2.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3493 -2.1380 -1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9893 0.5574 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6625 1.3285 3.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6889 1.5275 2.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0242 -0.1225 -0.6153 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4188 -3.3778 -2.2647 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5885 -1.7851 -1.0975 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6767 0.1061 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0116 1.2543 -1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3117 1.7657 -1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2884 1.1379 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9561 0.0043 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6620 -0.5238 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9870 -0.6990 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1569 -1.8946 0.2394 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7226 0.0199 1.4075 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3081 1.2910 1.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8210 -0.6557 2.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8301 1.7773 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0263 0.4846 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4881 1.2694 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7839 -2.7393 -2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0051 -4.7060 -3.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2401 -0.4392 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3787 2.0029 4.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9161 0.3025 4.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6644 1.5537 4.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4448 2.5262 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2690 -3.9197 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2635 1.7442 -2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5637 2.6433 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3062 1.5195 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4304 -1.4265 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0877 2.0326 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3562 1.6472 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1938 1.1640 3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1915 -1.4994 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6396 0.0541 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4693 -1.0241 3.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 + 12 1 1 0 + 2 8 1 0 + 12 2 1 0 + 2 14 2 0 + 3 4 2 0 + 3 12 1 0 + 4 5 1 0 + 4 15 1 0 + 5 6 1 0 + 5 8 2 0 + 6 7 2 0 + 7 13 1 0 + 8 13 1 0 + 9 11 2 0 + 11 10 1 0 + 15 16 2 0 + 15 20 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 23 25 1 0 + 1 26 1 0 + 1 27 1 0 + 3 28 1 0 + 6 29 1 0 + 7 30 1 0 + 9 31 1 0 + 10 32 1 0 + 10 33 1 0 + 10 34 1 0 + 11 35 1 0 + 13 36 1 0 + 16 37 1 0 + 17 38 1 0 + 18 39 1 0 + 20 40 1 0 + 24 41 1 0 + 24 42 1 0 + 24 43 1 0 + 25 44 1 0 + 25 45 1 0 + 25 46 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6bqd/6bqd_input_conf_8.sdf b/6bqd/6bqd_input_conf_8.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b580171da1cfdaed6283559d8d60681832f0f170 --- /dev/null +++ b/6bqd/6bqd_input_conf_8.sdf @@ -0,0 +1,103 @@ +6bqd_ligand + RDKit 3D + + 46 48 0 0 0 0 0 0 0 0999 V2000 + -3.4060 -0.7074 1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3273 -1.7654 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3594 -0.5545 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6136 -0.7967 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2077 -1.5610 -2.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7303 -2.0075 -3.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7629 -2.7116 -3.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5022 -2.0065 -1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9782 0.6771 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2406 3.0715 2.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6556 1.7020 2.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6736 -1.0226 0.2836 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8367 -2.7044 -3.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4823 -2.1736 -0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7463 -0.2199 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0562 0.7748 -1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3420 1.3171 -2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3291 0.8770 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0210 -0.0969 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7420 -0.6616 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0607 -0.6021 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2297 -1.8184 0.7918 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8028 0.3094 1.4901 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9201 -0.1952 2.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3905 1.6769 1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7293 -0.8050 2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2222 -1.4221 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9728 0.0334 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2501 -1.8462 -3.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8249 -3.2214 -4.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7116 0.8211 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4452 3.8011 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9612 3.1427 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7527 3.3418 3.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9290 1.5591 2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7346 -3.1462 -3.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2946 1.1247 -2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5734 2.0736 -2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3359 1.2807 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5344 -1.4529 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2850 -1.1487 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7360 0.5329 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5917 -0.3370 3.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1440 2.3585 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4124 1.9192 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3310 1.8071 2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 + 12 1 1 0 + 2 8 1 0 + 12 2 1 0 + 2 14 2 0 + 3 4 2 0 + 3 12 1 0 + 4 5 1 0 + 4 15 1 0 + 5 6 1 0 + 5 8 2 0 + 6 7 2 0 + 7 13 1 0 + 8 13 1 0 + 9 11 2 0 + 11 10 1 0 + 15 16 2 0 + 15 20 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 23 25 1 0 + 1 26 1 0 + 1 27 1 0 + 3 28 1 0 + 6 29 1 0 + 7 30 1 0 + 9 31 1 0 + 10 32 1 0 + 10 33 1 0 + 10 34 1 0 + 11 35 1 0 + 13 36 1 0 + 16 37 1 0 + 17 38 1 0 + 18 39 1 0 + 20 40 1 0 + 24 41 1 0 + 24 42 1 0 + 24 43 1 0 + 25 44 1 0 + 25 45 1 0 + 25 46 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6bqd/6bqd_input_conf_9.sdf b/6bqd/6bqd_input_conf_9.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fe5bd6cd825a027562feee70357281885851a3fd --- /dev/null +++ b/6bqd/6bqd_input_conf_9.sdf @@ -0,0 +1,103 @@ +6bqd_ligand + RDKit 3D + + 46 48 0 0 0 0 0 0 0 0999 V2000 + -3.7713 -0.6989 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3879 -1.0400 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4817 -1.0827 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5669 -1.3031 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0352 -1.3981 -1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3823 -1.6177 -3.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3620 -1.6096 -3.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3839 -1.2685 -2.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7916 0.7748 1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8689 3.0371 1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8487 1.5721 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8550 -0.9563 0.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5759 -1.3950 -3.3855 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5817 -0.9411 -1.2965 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8510 -1.3987 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3001 -2.4673 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6449 -2.5667 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5530 -1.5946 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1080 -0.5168 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7675 -0.4265 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0625 0.5045 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1062 0.7058 -1.7628 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8717 1.1668 0.3704 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5946 1.2608 1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8975 2.0601 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4415 -1.2526 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7727 -1.0672 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1870 -0.9833 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6769 -1.7633 -3.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2998 -1.7365 -5.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8838 1.1952 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6680 3.2646 2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0584 3.5967 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9231 3.3881 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7549 1.1555 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4766 -1.3370 -3.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6059 -3.2437 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9844 -3.4103 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6041 -1.6850 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4462 0.3996 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6800 0.7418 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4438 0.8422 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4782 2.3163 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5146 3.0846 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1752 1.8078 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7862 1.9836 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 + 12 1 1 0 + 2 8 1 0 + 12 2 1 0 + 2 14 2 0 + 3 4 2 0 + 3 12 1 0 + 4 5 1 0 + 4 15 1 0 + 5 6 1 0 + 5 8 2 0 + 6 7 2 0 + 7 13 1 0 + 8 13 1 0 + 9 11 2 0 + 11 10 1 0 + 15 16 2 0 + 15 20 1 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 19 21 1 0 + 21 22 2 0 + 21 23 1 0 + 23 24 1 0 + 23 25 1 0 + 1 26 1 0 + 1 27 1 0 + 3 28 1 0 + 6 29 1 0 + 7 30 1 0 + 9 31 1 0 + 10 32 1 0 + 10 33 1 0 + 10 34 1 0 + 11 35 1 0 + 13 36 1 0 + 16 37 1 0 + 17 38 1 0 + 18 39 1 0 + 20 40 1 0 + 24 41 1 0 + 24 42 1 0 + 24 43 1 0 + 25 44 1 0 + 25 45 1 0 + 25 46 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6c85/6c85_input_conf_0.sdf b/6c85/6c85_input_conf_0.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c469c322b3a7e62dbc6801c58c601b690f6c0809 --- /dev/null +++ b/6c85/6c85_input_conf_0.sdf @@ -0,0 +1,41 @@ +6c85_ligand + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -0.7028 2.2546 1.0987 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3442 1.3203 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1155 0.9678 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3311 0.5177 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1155 -0.9678 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3442 -1.3203 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7028 -2.2546 -1.0987 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3311 -0.5177 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7166 1.5458 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4092 1.2612 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3505 0.7976 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1858 0.7839 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4092 -1.2612 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7166 -1.5458 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3505 -0.7976 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1858 -0.7839 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 3 9 1 0 + 3 10 1 0 + 4 11 1 0 + 4 12 1 0 + 5 13 1 0 + 5 14 1 0 + 8 15 1 0 + 8 16 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6c85/6c85_input_conf_1.sdf b/6c85/6c85_input_conf_1.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8d3b3913430036b11029646de13e2a77a7283246 --- /dev/null +++ b/6c85/6c85_input_conf_1.sdf @@ -0,0 +1,41 @@ +6c85_ligand + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -0.6214 2.4429 0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3781 1.2418 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9925 0.6833 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4541 0.2332 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9925 -0.6833 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3781 -1.2418 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6214 -2.4429 -0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4541 -0.2332 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7005 1.5084 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9250 0.1412 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3667 0.7603 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6700 -0.3361 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9250 -0.1412 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7005 -1.5084 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6700 0.3361 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3667 -0.7603 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 3 9 1 0 + 3 10 1 0 + 4 11 1 0 + 4 12 1 0 + 5 13 1 0 + 5 14 1 0 + 8 15 1 0 + 8 16 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6c85/6c85_input_conf_2.sdf b/6c85/6c85_input_conf_2.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c983f5888e9eb94bc47fd8535941421c973e4d99 --- /dev/null +++ b/6c85/6c85_input_conf_2.sdf @@ -0,0 +1,41 @@ +6c85_ligand + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -0.6870 2.4340 0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3728 1.3208 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0720 0.9636 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4162 0.2558 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9551 -0.6921 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3728 -1.3208 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6870 -2.4340 -0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2993 -0.5274 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7114 1.5227 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3049 1.2733 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5842 -0.2836 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3506 0.7417 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6957 -1.4861 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8255 -0.1597 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1048 -0.8300 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3348 -0.7784 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 3 9 1 0 + 3 10 1 0 + 4 11 1 0 + 4 12 1 0 + 5 13 1 0 + 5 14 1 0 + 8 15 1 0 + 8 16 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6c85/6c85_input_conf_3.sdf b/6c85/6c85_input_conf_3.sdf new file mode 100644 index 0000000000000000000000000000000000000000..295c6700a2a2f967a9425cc0cafd62ed756672b3 --- /dev/null +++ b/6c85/6c85_input_conf_3.sdf @@ -0,0 +1,41 @@ +6c85_ligand + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -0.6870 2.4340 0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3728 1.3208 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9551 0.6921 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2993 0.5274 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0720 -0.9636 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3728 -1.3208 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6870 -2.4340 -0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4162 -0.2558 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6957 1.4861 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8255 0.1597 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1048 0.8300 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3348 0.7784 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3049 -1.2733 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7114 -1.5227 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3506 -0.7417 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5842 0.2836 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 3 9 1 0 + 3 10 1 0 + 4 11 1 0 + 4 12 1 0 + 5 13 1 0 + 5 14 1 0 + 8 15 1 0 + 8 16 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6c85/6c85_input_conf_4.sdf b/6c85/6c85_input_conf_4.sdf new file mode 100644 index 0000000000000000000000000000000000000000..4edadb59bba94aa2ba0c9b73275c9a7474d11c07 --- /dev/null +++ b/6c85/6c85_input_conf_4.sdf @@ -0,0 +1,41 @@ +6c85_ligand + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -0.6214 2.4429 0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3781 1.2418 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9925 0.6833 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4541 0.2332 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9925 -0.6833 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3781 -1.2418 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6214 -2.4429 -0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4541 -0.2332 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9250 0.1412 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7005 1.5084 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3667 0.7603 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6700 -0.3361 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7005 -1.5084 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9250 -0.1412 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3667 -0.7603 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6700 0.3361 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 3 9 1 0 + 3 10 1 0 + 4 11 1 0 + 4 12 1 0 + 5 13 1 0 + 5 14 1 0 + 8 15 1 0 + 8 16 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6c85/6c85_input_conf_5.sdf b/6c85/6c85_input_conf_5.sdf new file mode 100644 index 0000000000000000000000000000000000000000..05e6edb483a3275b68d462b74cb052ff6fc34b3e --- /dev/null +++ b/6c85/6c85_input_conf_5.sdf @@ -0,0 +1,41 @@ +6c85_ligand + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -0.6870 2.4340 0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3728 1.3208 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0720 0.9636 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4162 0.2558 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9551 -0.6921 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3728 -1.3208 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6870 -2.4340 -0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2993 -0.5274 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3049 1.2733 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7114 1.5227 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5842 -0.2836 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3506 0.7417 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8255 -0.1597 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6957 -1.4861 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1048 -0.8300 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3348 -0.7784 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 3 9 1 0 + 3 10 1 0 + 4 11 1 0 + 4 12 1 0 + 5 13 1 0 + 5 14 1 0 + 8 15 1 0 + 8 16 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6c85/6c85_input_conf_6.sdf b/6c85/6c85_input_conf_6.sdf new file mode 100644 index 0000000000000000000000000000000000000000..05e6edb483a3275b68d462b74cb052ff6fc34b3e --- /dev/null +++ b/6c85/6c85_input_conf_6.sdf @@ -0,0 +1,41 @@ +6c85_ligand + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -0.6870 2.4340 0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3728 1.3208 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0720 0.9636 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4162 0.2558 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9551 -0.6921 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3728 -1.3208 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6870 -2.4340 -0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2993 -0.5274 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3049 1.2733 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7114 1.5227 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5842 -0.2836 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3506 0.7417 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8255 -0.1597 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6957 -1.4861 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1048 -0.8300 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3348 -0.7784 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 3 9 1 0 + 3 10 1 0 + 4 11 1 0 + 4 12 1 0 + 5 13 1 0 + 5 14 1 0 + 8 15 1 0 + 8 16 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6c85/6c85_input_conf_7.sdf b/6c85/6c85_input_conf_7.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ab340e9e436a07f7d0e1cf10e4b3d77d4b7090e3 --- /dev/null +++ b/6c85/6c85_input_conf_7.sdf @@ -0,0 +1,41 @@ +6c85_ligand + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -0.6214 2.4429 0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3781 1.2418 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9925 0.6833 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4541 0.2332 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9925 -0.6833 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3781 -1.2418 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6214 -2.4429 -0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4541 -0.2332 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9250 0.1412 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7005 1.5084 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3667 0.7603 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6700 -0.3361 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9250 -0.1412 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7005 -1.5084 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3667 -0.7603 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6700 0.3361 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 3 9 1 0 + 3 10 1 0 + 4 11 1 0 + 4 12 1 0 + 5 13 1 0 + 5 14 1 0 + 8 15 1 0 + 8 16 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6c85/6c85_input_conf_8.sdf b/6c85/6c85_input_conf_8.sdf new file mode 100644 index 0000000000000000000000000000000000000000..37b1a294b9b63eea3219ac28f8a118ce25d603c1 --- /dev/null +++ b/6c85/6c85_input_conf_8.sdf @@ -0,0 +1,41 @@ +6c85_ligand + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -0.6214 2.4429 0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3781 1.2418 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9925 0.6833 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4541 0.2332 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9925 -0.6833 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3781 -1.2418 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6214 -2.4429 -0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4541 -0.2332 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9250 0.1412 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7005 1.5084 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6700 -0.3361 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3667 0.7603 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9250 -0.1412 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7005 -1.5084 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6700 0.3361 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3667 -0.7603 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 3 9 1 0 + 3 10 1 0 + 4 11 1 0 + 4 12 1 0 + 5 13 1 0 + 5 14 1 0 + 8 15 1 0 + 8 16 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6c85/6c85_input_conf_9.sdf b/6c85/6c85_input_conf_9.sdf new file mode 100644 index 0000000000000000000000000000000000000000..07fc874ad8922afcdcf042520116a644ebac87b9 --- /dev/null +++ b/6c85/6c85_input_conf_9.sdf @@ -0,0 +1,41 @@ +6c85_ligand + RDKit 3D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + -0.6870 2.4340 0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3728 1.3208 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9551 0.6921 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2993 0.5274 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0720 -0.9636 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3728 -1.3208 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6870 -2.4340 -0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4162 -0.2558 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6957 1.4861 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8255 0.1597 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3348 0.7784 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1048 0.8300 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3049 -1.2733 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7114 -1.5227 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3506 -0.7417 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5842 0.2836 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 2 0 + 6 8 1 0 + 3 9 1 0 + 3 10 1 0 + 4 11 1 0 + 4 12 1 0 + 5 13 1 0 + 5 14 1 0 + 8 15 1 0 + 8 16 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cf7/6cf7_input_conf_0.sdf b/6cf7/6cf7_input_conf_0.sdf new file mode 100644 index 0000000000000000000000000000000000000000..a54ffcde359f2ad2a77ea7350453166f3439a0e6 --- /dev/null +++ b/6cf7/6cf7_input_conf_0.sdf @@ -0,0 +1,151 @@ +6cf7_ligand + RDKit 3D + + 68 73 0 0 0 0 0 0 0 0999 V2000 + 9.0405 -2.2513 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0692 -0.8552 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8674 -0.1305 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6552 -0.8292 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6839 -2.2029 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5964 -2.9114 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3848 -0.5585 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0088 -0.7417 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1166 1.3329 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6330 1.0633 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8295 1.9486 0.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3445 -0.2595 0.4264 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8387 -2.9652 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3961 -2.6453 0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3517 -0.3941 0.2939 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6479 -1.5015 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2002 -1.6651 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2171 -3.0008 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4072 -1.9474 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1308 0.4171 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6196 1.3536 -1.2115 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2345 0.4233 -0.2617 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0820 1.3205 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5745 1.0099 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8924 -0.4918 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0732 0.1408 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9386 1.0568 0.5798 N 0 0 0 0 0 4 0 0 0 0 0 0 + -5.4334 0.9560 0.9156 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.2689 2.1714 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3100 2.5880 1.3439 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9607 3.0290 -0.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8656 3.9942 -0.3865 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6638 3.6940 0.6531 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7977 4.5080 1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1439 -0.2511 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3823 -1.3780 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9968 -2.5199 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3843 -2.5588 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1705 -1.4535 -1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5579 -0.3081 -1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9701 -2.8162 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8327 0.9433 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1860 -3.8034 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8200 0.4232 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5502 0.9755 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5992 0.8327 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2933 2.4082 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1386 -0.8804 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8118 -4.0403 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7167 -3.9572 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7942 1.2528 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8708 2.3428 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1687 1.7515 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8037 0.0056 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2482 -1.3505 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1773 -0.8541 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7011 0.7731 2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6969 -0.6455 1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6914 2.0116 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4516 0.8706 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5121 4.4721 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2568 4.1175 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4516 5.5310 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1092 -1.3818 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1836 -3.3808 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8682 -3.4470 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4903 -1.4848 -2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4287 0.5387 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 + 13 1 1 0 + 3 2 1 0 + 2 12 1 0 + 4 3 2 0 + 4 5 1 0 + 15 4 1 0 + 5 13 2 0 + 14 5 1 0 + 17 6 2 0 + 6 18 1 0 + 7 8 2 0 + 17 7 1 0 + 8 19 1 0 + 8 20 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 16 14 1 0 + 16 15 2 0 + 16 17 1 0 + 18 19 2 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 22 25 1 0 + 23 24 1 0 + 24 27 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 28 35 1 0 + 29 30 2 0 + 29 31 1 0 + 30 33 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 35 36 2 0 + 35 40 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 1 41 1 0 + 3 42 1 0 + 6 43 1 0 + 7 44 1 0 + 9 45 1 0 + 9 46 1 0 + 9 47 1 0 + 12 48 1 0 + 13 49 1 0 + 18 50 1 0 + 23 51 1 0 + 23 52 1 0 + 24 53 1 0 + 24 54 1 0 + 25 55 1 0 + 25 56 1 0 + 26 57 1 0 + 26 58 1 0 + 27 59 1 0 + 28 60 1 1 + 34 61 1 0 + 34 62 1 0 + 34 63 1 0 + 36 64 1 0 + 37 65 1 0 + 38 66 1 0 + 39 67 1 0 + 40 68 1 0 +M CHG 1 27 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cf7/6cf7_input_conf_1.sdf b/6cf7/6cf7_input_conf_1.sdf new file mode 100644 index 0000000000000000000000000000000000000000..d54a20695113dad49c00f64f18f90810b302a989 --- /dev/null +++ b/6cf7/6cf7_input_conf_1.sdf @@ -0,0 +1,151 @@ +6cf7_ligand + RDKit 3D + + 68 73 0 0 0 0 0 0 0 0999 V2000 + 8.6928 0.0009 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0933 -0.7585 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1248 -1.2658 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7722 -0.9962 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4316 -0.2438 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7457 -1.5282 2.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2974 -0.2905 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9397 -0.3917 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8389 -1.1970 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5667 -0.6819 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5968 -0.0322 -1.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4410 -1.0564 0.5385 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3420 0.2788 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0734 -0.1248 -0.2565 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6378 -1.3557 1.5616 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6613 -0.8184 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2236 -0.8726 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3813 -1.5761 2.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4678 -1.0265 1.6214 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0479 0.2459 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3937 0.9869 -1.3072 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4347 0.0161 -0.3313 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2799 0.5436 -1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6436 1.0643 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0447 -1.0028 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5704 -1.1020 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1410 0.2990 0.3008 N 0 0 0 0 0 4 0 0 0 0 0 0 + -5.6427 0.3632 0.5780 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.2606 1.7357 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7706 2.2925 1.7241 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2023 2.6084 -0.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7587 3.7369 -0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1135 3.5090 1.2434 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7885 4.4971 2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5091 -0.5392 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9707 -1.7578 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7305 -2.6470 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0479 -2.3381 -1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6097 -1.1401 -2.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8468 -0.2489 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4220 0.4040 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3920 -1.8560 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4286 -1.9937 2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6269 0.2335 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6786 -0.5715 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7800 -1.1590 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0124 -2.2268 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6002 -1.6162 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0342 0.8659 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9798 -2.0761 3.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4324 -0.2814 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7799 1.3419 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5514 2.1084 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3763 0.9899 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5829 -1.9742 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8437 -0.7180 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0106 -1.6152 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8479 -1.6186 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7226 0.8051 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7134 -0.0126 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8599 4.2874 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4193 4.4345 3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5804 5.4897 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7559 -2.0348 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0855 -3.5792 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6479 -3.0257 -2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8757 -0.8940 -3.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5500 0.6815 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 + 13 1 1 0 + 3 2 1 0 + 2 12 1 0 + 4 3 2 0 + 4 5 1 0 + 15 4 1 0 + 5 13 2 0 + 14 5 1 0 + 17 6 2 0 + 6 18 1 0 + 7 8 2 0 + 17 7 1 0 + 8 19 1 0 + 8 20 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 16 14 1 0 + 16 15 2 0 + 16 17 1 0 + 18 19 2 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 22 25 1 0 + 23 24 1 0 + 24 27 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 28 35 1 0 + 29 30 2 0 + 29 31 1 0 + 30 33 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 35 36 2 0 + 35 40 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 1 41 1 0 + 3 42 1 0 + 6 43 1 0 + 7 44 1 0 + 9 45 1 0 + 9 46 1 0 + 9 47 1 0 + 12 48 1 0 + 13 49 1 0 + 18 50 1 0 + 23 51 1 0 + 23 52 1 0 + 24 53 1 0 + 24 54 1 0 + 25 55 1 0 + 25 56 1 0 + 26 57 1 0 + 26 58 1 0 + 27 59 1 0 + 28 60 1 1 + 34 61 1 0 + 34 62 1 0 + 34 63 1 0 + 36 64 1 0 + 37 65 1 0 + 38 66 1 0 + 39 67 1 0 + 40 68 1 0 +M CHG 1 27 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cf7/6cf7_input_conf_2.sdf b/6cf7/6cf7_input_conf_2.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8362f676937c399ad7728dc97e9620f497349923 --- /dev/null +++ b/6cf7/6cf7_input_conf_2.sdf @@ -0,0 +1,151 @@ +6cf7_ligand + RDKit 3D + + 68 73 0 0 0 0 0 0 0 0999 V2000 + 8.3548 -2.5088 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9020 -1.2147 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0512 -0.0997 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6636 -0.3088 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1793 -1.6002 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8138 1.5578 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1064 -0.7356 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7956 -0.2744 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5447 -0.2612 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0606 0.0157 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6380 1.1430 0.6809 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3119 -1.1203 0.2052 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9708 -2.7360 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8150 -1.5390 0.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6156 0.5763 0.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5471 -0.1959 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1421 0.1993 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4798 1.9257 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4558 1.0432 0.1895 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3172 -1.2779 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1070 -2.3266 -0.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5752 -1.0300 0.7337 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9921 0.2255 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7287 1.1105 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6958 -1.8186 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3936 -1.0065 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8798 0.3421 -0.3365 N 0 0 0 0 0 4 0 0 0 0 0 0 + -5.1648 0.2817 0.5125 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.8428 1.6205 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4736 2.7311 0.0199 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8889 1.8240 1.5509 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2327 3.0980 1.4265 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3743 3.6094 0.5288 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4241 4.9944 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2311 -0.6199 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8362 -0.3369 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7644 -1.2199 -1.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1013 -2.3927 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5231 -2.6814 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5933 -1.8068 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0110 -3.3774 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4152 0.9167 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5925 2.3175 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3121 -1.8024 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8645 -0.4502 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0826 0.6095 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7845 -1.1228 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8249 -1.9852 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5483 -3.7305 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1998 2.9766 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1550 0.7459 1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6699 -0.0414 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1181 2.0198 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0675 1.4061 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3655 -2.7829 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3796 -2.0218 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2293 -1.5465 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6880 -0.7572 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1591 0.9196 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8625 -0.0938 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4538 5.2453 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7746 5.1542 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0811 5.5952 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6086 0.5777 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2324 -0.9927 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8265 -3.0789 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7979 -3.5955 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1647 -2.0662 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 + 13 1 1 0 + 3 2 1 0 + 2 12 1 0 + 4 3 2 0 + 4 5 1 0 + 15 4 1 0 + 5 13 2 0 + 14 5 1 0 + 17 6 2 0 + 6 18 1 0 + 7 8 2 0 + 17 7 1 0 + 8 19 1 0 + 8 20 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 16 14 1 0 + 16 15 2 0 + 16 17 1 0 + 18 19 2 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 22 25 1 0 + 23 24 1 0 + 24 27 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 28 35 1 0 + 29 30 2 0 + 29 31 1 0 + 30 33 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 35 36 2 0 + 35 40 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 1 41 1 0 + 3 42 1 0 + 6 43 1 0 + 7 44 1 0 + 9 45 1 0 + 9 46 1 0 + 9 47 1 0 + 12 48 1 0 + 13 49 1 0 + 18 50 1 0 + 23 51 1 0 + 23 52 1 0 + 24 53 1 0 + 24 54 1 0 + 25 55 1 0 + 25 56 1 0 + 26 57 1 0 + 26 58 1 0 + 27 59 1 0 + 28 60 1 1 + 34 61 1 0 + 34 62 1 0 + 34 63 1 0 + 36 64 1 0 + 37 65 1 0 + 38 66 1 0 + 39 67 1 0 + 40 68 1 0 +M CHG 1 27 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cf7/6cf7_input_conf_3.sdf b/6cf7/6cf7_input_conf_3.sdf new file mode 100644 index 0000000000000000000000000000000000000000..34d0d515fcf79953c7f60b99f0e66c61d34b4835 --- /dev/null +++ b/6cf7/6cf7_input_conf_3.sdf @@ -0,0 +1,151 @@ +6cf7_ligand + RDKit 3D + + 68 73 0 0 0 0 0 0 0 0999 V2000 + 8.5469 -0.1580 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8311 -1.1371 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7924 -1.6590 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4856 -1.1926 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2605 -0.2321 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3931 -1.4285 -1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1440 0.1315 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7833 0.1439 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4903 -2.0829 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2926 -1.3343 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4075 -0.5672 1.6302 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1264 -1.6481 0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2453 0.3225 1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9263 0.0494 0.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3007 -1.5217 -0.9598 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4107 -0.7626 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9716 -0.6804 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0274 -1.3402 -1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2010 -0.5707 -1.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0940 1.0770 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3404 2.2044 0.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3865 0.6984 1.1026 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2922 1.7706 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2051 2.1594 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0742 -0.5213 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9460 -0.1975 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9359 0.9270 -0.2281 N 0 0 0 0 0 4 0 0 0 0 0 0 + -5.1429 0.5057 0.6237 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.2258 1.5497 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5241 2.3610 -0.3596 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8711 1.8805 1.8351 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6704 2.8949 1.5393 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4777 3.1275 0.2296 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1988 4.1463 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8354 -0.7542 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9488 -1.8654 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5394 -3.0486 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0269 -3.1424 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9317 -2.0526 -1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3420 -0.8656 -1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3340 0.2671 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9723 -2.4118 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0026 -2.0650 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5453 0.7497 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3775 -2.3090 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6133 -3.0123 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3824 -1.4622 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2032 -2.3447 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0272 1.0756 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5577 -1.9017 -2.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8794 1.4070 2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7428 2.6530 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6167 2.5603 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9453 2.9075 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6996 -0.8579 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3769 -1.3353 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3422 0.1915 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4964 -1.0669 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3666 1.2390 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7544 0.3358 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5666 3.7181 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5146 4.9728 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0367 4.4912 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5889 -1.8339 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6296 -3.9023 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4916 -4.0673 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3265 -2.1307 -2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2971 -0.0313 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 + 13 1 1 0 + 3 2 1 0 + 2 12 1 0 + 4 3 2 0 + 4 5 1 0 + 15 4 1 0 + 5 13 2 0 + 14 5 1 0 + 17 6 2 0 + 6 18 1 0 + 7 8 2 0 + 17 7 1 0 + 8 19 1 0 + 8 20 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 16 14 1 0 + 16 15 2 0 + 16 17 1 0 + 18 19 2 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 22 25 1 0 + 23 24 1 0 + 24 27 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 28 35 1 0 + 29 30 2 0 + 29 31 1 0 + 30 33 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 35 36 2 0 + 35 40 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 1 41 1 0 + 3 42 1 0 + 6 43 1 0 + 7 44 1 0 + 9 45 1 0 + 9 46 1 0 + 9 47 1 0 + 12 48 1 0 + 13 49 1 0 + 18 50 1 0 + 23 51 1 0 + 23 52 1 0 + 24 53 1 0 + 24 54 1 0 + 25 55 1 0 + 25 56 1 0 + 26 57 1 0 + 26 58 1 0 + 27 59 1 0 + 28 60 1 1 + 34 61 1 0 + 34 62 1 0 + 34 63 1 0 + 36 64 1 0 + 37 65 1 0 + 38 66 1 0 + 39 67 1 0 + 40 68 1 0 +M CHG 1 27 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cf7/6cf7_input_conf_4.sdf b/6cf7/6cf7_input_conf_4.sdf new file mode 100644 index 0000000000000000000000000000000000000000..37eef57ccbe5ae0c676b4f1c2c02b90cdaa16317 --- /dev/null +++ b/6cf7/6cf7_input_conf_4.sdf @@ -0,0 +1,151 @@ +6cf7_ligand + RDKit 3D + + 68 73 0 0 0 0 0 0 0 0999 V2000 + 8.7510 0.2138 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1161 -0.6523 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1266 -1.1985 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7852 -0.8655 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4800 -0.0115 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7263 -1.4477 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3407 0.0456 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9774 -0.0588 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5913 -1.7999 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0954 -1.7272 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5413 -2.3147 -1.5084 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4937 -0.9276 0.3704 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4151 0.5591 1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1255 0.1494 0.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6303 -1.2482 -0.7138 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6793 -0.6246 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2378 -0.6675 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3577 -1.4875 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4707 -0.8166 -0.7313 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0195 0.7254 1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4791 1.6186 1.8486 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3630 0.4571 1.1397 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9664 -0.7433 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4562 -0.9094 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1882 1.2071 2.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5961 1.5255 1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1602 0.4149 0.6745 N 0 0 0 0 0 4 0 0 0 0 0 0 + -5.6859 0.3293 0.7556 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.4025 1.6226 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3489 2.1535 1.2661 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0081 2.4622 -0.5357 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7764 3.5370 -0.4487 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5829 3.3098 0.6034 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6089 4.2369 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2853 -0.6753 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0832 -1.7239 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6178 -2.6825 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3671 -2.6093 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5865 -1.5756 -2.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0482 -0.6137 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5146 0.6414 2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3489 -1.8692 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3874 -2.0157 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6952 0.6730 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9825 -2.6606 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8473 -1.9262 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0494 -0.8851 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1120 -0.4814 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1305 1.2242 2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9305 -2.0811 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4105 -1.6272 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8823 -0.6509 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6108 -1.1925 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9015 -1.6650 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7074 2.1445 2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2618 0.5921 2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2789 1.6866 2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5733 2.4237 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9526 0.7069 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8951 0.0184 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6136 4.3076 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3978 5.2176 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.5677 3.8595 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3102 -1.8076 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2402 -3.4857 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7930 -3.3532 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4090 -1.5149 -3.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4622 0.1896 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 + 13 1 1 0 + 3 2 1 0 + 2 12 1 0 + 4 3 2 0 + 4 5 1 0 + 15 4 1 0 + 5 13 2 0 + 14 5 1 0 + 17 6 2 0 + 6 18 1 0 + 7 8 2 0 + 17 7 1 0 + 8 19 1 0 + 8 20 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 16 14 1 0 + 16 15 2 0 + 16 17 1 0 + 18 19 2 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 22 25 1 0 + 23 24 1 0 + 24 27 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 28 35 1 0 + 29 30 2 0 + 29 31 1 0 + 30 33 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 35 36 2 0 + 35 40 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 1 41 1 0 + 3 42 1 0 + 6 43 1 0 + 7 44 1 0 + 9 45 1 0 + 9 46 1 0 + 9 47 1 0 + 12 48 1 0 + 13 49 1 0 + 18 50 1 0 + 23 51 1 0 + 23 52 1 0 + 24 53 1 0 + 24 54 1 0 + 25 55 1 0 + 25 56 1 0 + 26 57 1 0 + 26 58 1 0 + 27 59 1 0 + 28 60 1 1 + 34 61 1 0 + 34 62 1 0 + 34 63 1 0 + 36 64 1 0 + 37 65 1 0 + 38 66 1 0 + 39 67 1 0 + 40 68 1 0 +M CHG 1 27 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cf7/6cf7_input_conf_5.sdf b/6cf7/6cf7_input_conf_5.sdf new file mode 100644 index 0000000000000000000000000000000000000000..614d952d069c3b9fc0d7423b9359cef53a46a334 --- /dev/null +++ b/6cf7/6cf7_input_conf_5.sdf @@ -0,0 +1,151 @@ +6cf7_ligand + RDKit 3D + + 68 73 0 0 0 0 0 0 0 0999 V2000 + 8.9582 -0.6753 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8357 -1.0605 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5775 -1.0106 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4675 -0.5806 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6420 -0.2217 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6778 0.5583 2.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2553 0.2133 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9121 0.4359 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0864 -2.2564 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2414 -1.6485 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7361 -1.3082 0.5738 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9165 -1.5261 -0.8749 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8564 -0.2434 2.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4260 0.1382 1.8395 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1462 -0.4434 -0.3338 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5716 -0.0228 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1614 0.2586 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3208 0.7799 2.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4193 0.7150 1.4661 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0650 0.4391 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3068 0.8240 -2.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3912 0.0478 -0.6804 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7702 -0.9669 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1679 -0.6977 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3552 0.2709 -1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7689 0.5375 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1734 -0.5806 -0.2608 N 0 0 0 0 0 4 0 0 0 0 0 0 + -5.6127 -0.5132 0.2607 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.0166 0.6303 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5508 1.8914 1.0546 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8251 0.4367 2.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9285 1.6096 2.8441 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1897 2.4538 2.1075 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0636 3.8459 2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6425 -0.6584 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0134 -1.9561 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9150 -2.1489 -2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4608 -1.0523 -2.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.1002 0.2366 -2.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1961 0.4354 -1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9193 -0.7089 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4419 -1.2946 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3428 0.6185 3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5915 0.0100 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1372 -1.5726 -2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6602 -3.2143 -1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0989 -2.4336 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6889 -1.8294 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9501 0.0470 3.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9158 1.0220 3.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7639 -1.9301 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0488 -1.0652 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4864 -1.5276 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1913 0.2406 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3501 -0.6226 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0464 1.1209 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7875 1.4809 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4816 0.5631 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1349 -1.4471 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7003 -1.4137 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0625 4.2894 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4429 4.3456 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5962 3.9182 3.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6186 -2.8422 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2006 -3.1559 -2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1702 -1.2036 -3.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5336 1.0906 -3.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9462 1.4640 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 + 13 1 1 0 + 3 2 1 0 + 2 12 1 0 + 4 3 2 0 + 4 5 1 0 + 15 4 1 0 + 5 13 2 0 + 14 5 1 0 + 17 6 2 0 + 6 18 1 0 + 7 8 2 0 + 17 7 1 0 + 8 19 1 0 + 8 20 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 16 14 1 0 + 16 15 2 0 + 16 17 1 0 + 18 19 2 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 22 25 1 0 + 23 24 1 0 + 24 27 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 28 35 1 0 + 29 30 2 0 + 29 31 1 0 + 30 33 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 35 36 2 0 + 35 40 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 1 41 1 0 + 3 42 1 0 + 6 43 1 0 + 7 44 1 0 + 9 45 1 0 + 9 46 1 0 + 9 47 1 0 + 12 48 1 0 + 13 49 1 0 + 18 50 1 0 + 23 51 1 0 + 23 52 1 0 + 24 53 1 0 + 24 54 1 0 + 25 55 1 0 + 25 56 1 0 + 26 57 1 0 + 26 58 1 0 + 27 59 1 0 + 28 60 1 1 + 34 61 1 0 + 34 62 1 0 + 34 63 1 0 + 36 64 1 0 + 37 65 1 0 + 38 66 1 0 + 39 67 1 0 + 40 68 1 0 +M CHG 1 27 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cf7/6cf7_input_conf_6.sdf b/6cf7/6cf7_input_conf_6.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ac266af4d3d09d6da5528e7033c461d618f2caef --- /dev/null +++ b/6cf7/6cf7_input_conf_6.sdf @@ -0,0 +1,151 @@ +6cf7_ligand + RDKit 3D + + 68 73 0 0 0 0 0 0 0 0999 V2000 + 8.6445 0.1827 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8130 -1.2099 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6858 -2.0545 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4107 -1.4755 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3011 -0.0973 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1826 -2.1911 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1638 0.2090 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7785 0.1389 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4380 -2.2418 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3200 -1.2367 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5578 -0.0390 0.2005 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0741 -1.8400 0.1078 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3750 0.7776 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9756 0.2154 0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1597 -2.0423 0.3035 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3468 -1.0029 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8879 -0.9843 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7973 -2.1618 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0690 -1.0239 0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0036 1.4117 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3576 2.3124 1.0759 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1262 1.5595 -0.5076 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7165 0.4986 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9055 -0.1278 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0450 2.6583 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2596 2.1223 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9198 0.9696 -0.2165 N 0 0 0 0 0 4 0 0 0 0 0 0 + -5.1494 0.4282 0.5253 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.2465 1.4428 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8806 1.6851 1.8689 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5677 2.3376 -0.2786 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5014 3.1302 0.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6994 2.6891 1.4793 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.6683 3.2948 2.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8141 -0.7401 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2794 -0.6439 -1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8434 -1.7495 -2.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9535 -2.9640 -1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5075 -3.0763 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9429 -1.9746 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4991 0.8554 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7743 -3.1336 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7080 -3.1435 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6609 1.1748 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1972 -2.9978 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3541 -1.7317 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6030 -2.7221 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0648 -2.8519 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2484 1.8521 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2266 -3.0882 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9821 -0.2524 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0694 0.9621 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6056 -0.5964 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4019 -0.8554 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3647 3.0938 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5579 3.4503 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0031 2.9134 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9640 1.7164 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2820 1.3705 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7768 0.1046 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7775 2.6809 3.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3139 4.2935 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.6236 3.3547 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2296 0.2903 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2103 -1.6634 -3.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3999 -3.8224 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6077 -4.0249 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6135 -2.0984 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 + 13 1 1 0 + 3 2 1 0 + 2 12 1 0 + 4 3 2 0 + 4 5 1 0 + 15 4 1 0 + 5 13 2 0 + 14 5 1 0 + 17 6 2 0 + 6 18 1 0 + 7 8 2 0 + 17 7 1 0 + 8 19 1 0 + 8 20 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 16 14 1 0 + 16 15 2 0 + 16 17 1 0 + 18 19 2 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 22 25 1 0 + 23 24 1 0 + 24 27 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 28 35 1 0 + 29 30 2 0 + 29 31 1 0 + 30 33 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 35 36 2 0 + 35 40 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 1 41 1 0 + 3 42 1 0 + 6 43 1 0 + 7 44 1 0 + 9 45 1 0 + 9 46 1 0 + 9 47 1 0 + 12 48 1 0 + 13 49 1 0 + 18 50 1 0 + 23 51 1 0 + 23 52 1 0 + 24 53 1 0 + 24 54 1 0 + 25 55 1 0 + 25 56 1 0 + 26 57 1 0 + 26 58 1 0 + 27 59 1 0 + 28 60 1 1 + 34 61 1 0 + 34 62 1 0 + 34 63 1 0 + 36 64 1 0 + 37 65 1 0 + 38 66 1 0 + 39 67 1 0 + 40 68 1 0 +M CHG 1 27 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cf7/6cf7_input_conf_7.sdf b/6cf7/6cf7_input_conf_7.sdf new file mode 100644 index 0000000000000000000000000000000000000000..054efae16f32dddf76f9ede0e4df007b323449ff --- /dev/null +++ b/6cf7/6cf7_input_conf_7.sdf @@ -0,0 +1,151 @@ +6cf7_ligand + RDKit 3D + + 68 73 0 0 0 0 0 0 0 0999 V2000 + 8.5953 -1.4917 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1099 -0.6272 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2299 0.1029 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8485 -0.0599 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3958 -0.9322 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9259 1.2210 -1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3169 -0.5723 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9845 -0.2842 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8871 -0.6261 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5453 -1.0391 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4696 -1.8438 1.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4913 -0.4387 0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2158 -1.6686 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0333 -0.9223 0.6642 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7793 0.5149 -0.9220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7305 -0.0331 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3129 0.2002 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5765 1.4353 -1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5950 0.7134 -1.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0802 -1.1396 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2420 -2.2455 0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4116 -0.6965 0.4694 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3672 -1.5821 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8001 -1.4582 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8233 0.6960 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2153 1.0057 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2198 -0.0147 0.3308 N 0 0 0 0 0 4 0 0 0 0 0 0 + -5.6507 0.2875 0.7914 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.1558 1.6568 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6594 2.5377 1.3072 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9651 2.1898 -0.8221 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4175 3.4332 -0.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8722 3.5909 0.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4507 4.8289 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6850 -0.6757 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5393 -1.3652 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4851 -2.2708 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.5966 -2.5003 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7661 -1.8228 -1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8160 -0.9171 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2549 -2.0621 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5869 0.7839 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6667 1.8404 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5716 -1.3892 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1648 -1.3041 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6378 -0.6817 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8659 0.4026 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7356 0.1990 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8213 -2.3397 2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2442 2.2196 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3466 -1.3269 2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0524 -2.6290 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4958 -1.9084 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8909 -1.9719 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0868 1.3621 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8424 0.8771 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5325 2.0014 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2274 0.9520 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2348 0.1050 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6147 0.1971 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3834 4.9894 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7420 5.6345 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6486 4.7686 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4899 -1.2024 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1452 -2.7947 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3417 -3.1996 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8721 -1.9937 -2.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2039 -0.3917 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 + 13 1 1 0 + 3 2 1 0 + 2 12 1 0 + 4 3 2 0 + 4 5 1 0 + 15 4 1 0 + 5 13 2 0 + 14 5 1 0 + 17 6 2 0 + 6 18 1 0 + 7 8 2 0 + 17 7 1 0 + 8 19 1 0 + 8 20 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 16 14 1 0 + 16 15 2 0 + 16 17 1 0 + 18 19 2 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 22 25 1 0 + 23 24 1 0 + 24 27 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 28 35 1 0 + 29 30 2 0 + 29 31 1 0 + 30 33 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 35 36 2 0 + 35 40 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 1 41 1 0 + 3 42 1 0 + 6 43 1 0 + 7 44 1 0 + 9 45 1 0 + 9 46 1 0 + 9 47 1 0 + 12 48 1 0 + 13 49 1 0 + 18 50 1 0 + 23 51 1 0 + 23 52 1 0 + 24 53 1 0 + 24 54 1 0 + 25 55 1 0 + 25 56 1 0 + 26 57 1 0 + 26 58 1 0 + 27 59 1 0 + 28 60 1 1 + 34 61 1 0 + 34 62 1 0 + 34 63 1 0 + 36 64 1 0 + 37 65 1 0 + 38 66 1 0 + 39 67 1 0 + 40 68 1 0 +M CHG 1 27 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cf7/6cf7_input_conf_8.sdf b/6cf7/6cf7_input_conf_8.sdf new file mode 100644 index 0000000000000000000000000000000000000000..7600e6ccf5304c00ce73b8e19bd31fcab5b41906 --- /dev/null +++ b/6cf7/6cf7_input_conf_8.sdf @@ -0,0 +1,151 @@ +6cf7_ligand + RDKit 3D + + 68 73 0 0 0 0 0 0 0 0999 V2000 + 7.7337 1.3699 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3705 0.2239 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6456 -0.9748 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2916 -0.9935 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7133 0.1654 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7254 -3.3587 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8566 -1.2441 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6219 -1.8618 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0007 0.8282 1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6429 1.2331 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4446 2.3646 0.6829 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7287 0.1927 1.1563 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3790 1.3687 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4054 -0.1032 -0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3571 -2.0014 0.5835 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2612 -1.4273 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9353 -2.0051 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4613 -3.8907 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4013 -3.1733 -0.4101 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5390 -1.0557 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3961 0.1252 -1.5194 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7946 -1.6639 -1.3402 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3859 -2.4060 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6947 -1.7440 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7657 -1.0053 -2.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5568 0.0863 -1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6427 -0.2457 0.0219 N 0 0 0 0 0 4 0 0 0 0 0 0 + -4.6514 0.5567 0.8430 C 0 0 1 0 0 0 0 0 0 0 0 0 + -4.7240 2.0459 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8895 2.6627 -0.5571 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5320 2.9180 1.6693 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6395 4.1359 1.1621 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8927 3.9528 -0.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1480 5.0538 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0832 0.0338 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6100 -0.5601 1.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9065 -1.0760 2.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.7010 -1.0136 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2051 -0.4245 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9094 0.0977 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2735 2.3052 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1007 -1.8808 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5369 -3.9920 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9771 -0.1925 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9091 0.1502 2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5407 1.7187 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5635 0.3402 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0734 -0.6937 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8880 2.2517 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2657 -4.9420 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5869 -3.4312 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6889 -2.4369 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8257 -1.9113 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5625 -2.1334 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2596 -0.5732 -3.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4474 -1.7797 -2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5615 0.1660 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0352 1.0452 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7244 0.0686 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2721 0.4280 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2038 5.3413 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5579 5.8898 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8710 4.7369 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0264 -0.6233 2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3048 -1.5209 2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7133 -1.4110 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8380 -0.3583 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5789 0.5788 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 + 13 1 1 0 + 3 2 1 0 + 2 12 1 0 + 4 3 2 0 + 4 5 1 0 + 15 4 1 0 + 5 13 2 0 + 14 5 1 0 + 17 6 2 0 + 6 18 1 0 + 7 8 2 0 + 17 7 1 0 + 8 19 1 0 + 8 20 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 16 14 1 0 + 16 15 2 0 + 16 17 1 0 + 18 19 2 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 22 25 1 0 + 23 24 1 0 + 24 27 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 28 35 1 0 + 29 30 2 0 + 29 31 1 0 + 30 33 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 35 36 2 0 + 35 40 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 1 41 1 0 + 3 42 1 0 + 6 43 1 0 + 7 44 1 0 + 9 45 1 0 + 9 46 1 0 + 9 47 1 0 + 12 48 1 0 + 13 49 1 0 + 18 50 1 0 + 23 51 1 0 + 23 52 1 0 + 24 53 1 0 + 24 54 1 0 + 25 55 1 0 + 25 56 1 0 + 26 57 1 0 + 26 58 1 0 + 27 59 1 0 + 28 60 1 1 + 34 61 1 0 + 34 62 1 0 + 34 63 1 0 + 36 64 1 0 + 37 65 1 0 + 38 66 1 0 + 39 67 1 0 + 40 68 1 0 +M CHG 1 27 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cf7/6cf7_input_conf_9.sdf b/6cf7/6cf7_input_conf_9.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f197446f5fea7cf24da700dd27aa169b749f685d --- /dev/null +++ b/6cf7/6cf7_input_conf_9.sdf @@ -0,0 +1,151 @@ +6cf7_ligand + RDKit 3D + + 68 73 0 0 0 0 0 0 0 0999 V2000 + 8.8498 -2.0382 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6652 -1.1924 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4027 -0.6311 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3461 -0.9369 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5769 -1.7869 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7012 -1.9153 2.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2680 -0.1456 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9673 -0.0879 1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2491 -0.1620 -3.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8482 -0.2277 -2.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9091 0.2996 -3.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7968 -0.9488 -1.2918 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8023 -2.3636 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4026 -1.9386 1.8783 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0344 -0.5328 0.1413 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5201 -1.1468 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1562 -1.0786 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3899 -1.7899 3.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5109 -0.9031 2.6307 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0334 0.9494 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5037 1.8277 0.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3437 0.9273 1.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1501 2.0765 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2669 1.6615 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0696 -0.1567 2.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5893 -0.0933 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8316 0.2831 0.3067 N 0 0 0 0 0 4 0 0 0 0 0 0 + -5.2691 0.0219 -0.1311 C 0 0 1 0 0 0 0 0 0 0 0 0 + -6.3661 0.7747 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4014 0.1780 1.1921 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3196 2.1260 0.7987 N 0 0 0 0 0 0 0 0 0 0 0 0 + -7.3991 2.4299 1.5005 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0441 1.2652 1.6738 N 0 0 0 0 0 0 0 0 0 0 0 0 + -9.2788 1.1804 2.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4581 0.1467 -1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7178 1.3653 -2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8070 1.4248 -3.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6399 0.2728 -4.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3849 -0.9421 -3.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2886 -1.0059 -2.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8295 -2.4718 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2073 0.0332 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3500 -2.6552 3.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5954 0.5342 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9104 0.3355 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6125 -1.1728 -3.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2466 0.4099 -3.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6652 -1.3703 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9372 -3.0214 2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0013 -2.4254 3.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5857 2.5066 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5463 2.8675 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0651 2.4059 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8705 1.5675 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6966 -1.1096 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8708 -0.1048 3.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0750 0.6691 2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0502 -1.0694 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2634 -0.3662 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4234 -1.0384 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.7589 0.2229 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.9291 1.9991 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -9.0485 1.2604 3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8566 2.2949 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0097 2.3726 -4.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7113 0.3213 -5.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2610 -1.8418 -4.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0873 -1.9769 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 + 13 1 1 0 + 3 2 1 0 + 2 12 1 0 + 4 3 2 0 + 4 5 1 0 + 15 4 1 0 + 5 13 2 0 + 14 5 1 0 + 17 6 2 0 + 6 18 1 0 + 7 8 2 0 + 17 7 1 0 + 8 19 1 0 + 8 20 1 0 + 10 9 1 0 + 10 11 2 0 + 12 10 1 0 + 16 14 1 0 + 16 15 2 0 + 16 17 1 0 + 18 19 2 0 + 20 21 2 0 + 20 22 1 0 + 22 23 1 0 + 22 25 1 0 + 23 24 1 0 + 24 27 1 0 + 25 26 1 0 + 26 27 1 0 + 27 28 1 0 + 28 29 1 0 + 28 35 1 0 + 29 30 2 0 + 29 31 1 0 + 30 33 1 0 + 31 32 2 0 + 32 33 1 0 + 33 34 1 0 + 35 36 2 0 + 35 40 1 0 + 36 37 1 0 + 37 38 2 0 + 38 39 1 0 + 39 40 2 0 + 1 41 1 0 + 3 42 1 0 + 6 43 1 0 + 7 44 1 0 + 9 45 1 0 + 9 46 1 0 + 9 47 1 0 + 12 48 1 0 + 13 49 1 0 + 18 50 1 0 + 23 51 1 0 + 23 52 1 0 + 24 53 1 0 + 24 54 1 0 + 25 55 1 0 + 25 56 1 0 + 26 57 1 0 + 26 58 1 0 + 27 59 1 0 + 28 60 1 1 + 34 61 1 0 + 34 62 1 0 + 34 63 1 0 + 36 64 1 0 + 37 65 1 0 + 38 66 1 0 + 39 67 1 0 + 40 68 1 0 +M CHG 1 27 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjj/6cjj_input_conf_0.sdf b/6cjj/6cjj_input_conf_0.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bde67f49cdbed59b02f8b0aff7250c477105bc26 --- /dev/null +++ b/6cjj/6cjj_input_conf_0.sdf @@ -0,0 +1,90 @@ +6cjj_ligand + RDKit 3D + + 39 41 0 0 0 0 0 0 0 0999 V2000 + 5.2188 0.6788 -0.2153 P 0 0 0 0 0 6 0 0 0 0 0 0 + 4.7918 0.7033 1.2445 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.5698 1.3455 -0.4597 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1295 1.2602 -1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7632 -2.3038 -0.4771 P 0 0 2 0 0 5 0 0 0 0 0 0 + 4.8807 -2.8762 0.9265 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.2457 -3.2102 -1.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4183 -0.8566 -0.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1765 -2.0691 -0.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4459 -1.3346 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7063 -0.2058 -0.5130 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3123 -0.6101 -0.7425 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6655 1.0957 0.2972 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8807 2.2327 -0.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2397 1.1800 0.8000 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1648 2.5397 1.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5083 0.4924 -0.3325 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.8006 -0.0288 0.0728 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0239 -1.1789 0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3077 -1.3884 1.0141 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9372 -0.3278 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2963 0.0020 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3249 -0.7832 0.7796 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6324 1.1000 -0.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6277 1.8440 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3020 1.6324 -0.9075 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0225 0.5227 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7397 -2.0294 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1063 -0.9712 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1163 -0.0456 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3814 1.1739 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8363 2.0416 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1347 0.6319 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5100 3.0374 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6644 1.1545 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2084 -1.8169 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9918 -1.7235 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1573 -0.6910 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9312 2.7291 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 2 0 + 8 1 1 0 + 5 6 1 1 + 5 7 2 0 + 5 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 12 17 1 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 27 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 21 27 1 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 10 28 1 0 + 10 29 1 0 + 11 30 1 6 + 13 31 1 1 + 14 32 1 0 + 15 33 1 1 + 16 34 1 0 + 17 35 1 6 + 19 36 1 0 + 23 37 1 0 + 23 38 1 0 + 25 39 1 0 +M CHG 3 1 1 2 -1 6 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjj/6cjj_input_conf_1.sdf b/6cjj/6cjj_input_conf_1.sdf new file mode 100644 index 0000000000000000000000000000000000000000..aa756b07d0c63d0acca617efefa13bae0f2d22df --- /dev/null +++ b/6cjj/6cjj_input_conf_1.sdf @@ -0,0 +1,90 @@ +6cjj_ligand + RDKit 3D + + 39 41 0 0 0 0 0 0 0 0999 V2000 + 3.9777 -0.9946 1.3345 P 0 0 0 0 0 6 0 0 0 0 0 0 + 2.5783 -1.5594 1.1019 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9817 0.5318 1.4032 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6735 -1.6371 2.5325 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9210 -1.0314 -1.4978 P 0 0 2 0 0 5 0 0 0 0 0 0 + 4.4618 -2.1975 -2.3668 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.2771 -0.4347 -1.8584 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8710 -1.4036 0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8277 0.1618 -1.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4778 -0.2321 -1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5456 0.9230 -1.4357 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1840 0.5967 -1.8287 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4905 1.3051 0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4833 2.2511 0.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1356 1.9744 0.1521 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2609 3.3715 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6972 1.2099 -0.8682 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5533 0.1924 -0.2868 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2054 -1.0767 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2466 -1.7466 0.5725 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2899 -0.8550 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6316 -0.9583 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1599 -2.1187 1.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4357 0.1236 0.8018 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9016 1.2429 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6454 1.4570 -0.1725 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8847 0.3600 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2469 -1.1183 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3033 -0.5223 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8505 1.7990 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4808 0.4401 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2172 1.6392 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2675 1.9539 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2058 3.5480 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3430 1.8908 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1860 -1.4548 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8715 -1.8812 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4005 -2.7151 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5779 2.0870 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 2 0 + 8 1 1 0 + 5 6 1 6 + 5 7 2 0 + 5 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 12 17 1 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 27 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 21 27 1 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 10 28 1 0 + 10 29 1 0 + 11 30 1 6 + 13 31 1 1 + 14 32 1 0 + 15 33 1 1 + 16 34 1 0 + 17 35 1 6 + 19 36 1 0 + 23 37 1 0 + 23 38 1 0 + 25 39 1 0 +M CHG 3 1 1 2 -1 6 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjj/6cjj_input_conf_2.sdf b/6cjj/6cjj_input_conf_2.sdf new file mode 100644 index 0000000000000000000000000000000000000000..78282a36830198757bab4ffb27a4a743b549c7c4 --- /dev/null +++ b/6cjj/6cjj_input_conf_2.sdf @@ -0,0 +1,90 @@ +6cjj_ligand + RDKit 3D + + 39 41 0 0 0 0 0 0 0 0999 V2000 + 5.1080 0.3812 -0.7623 P 0 0 0 0 0 6 0 0 0 0 0 0 + 4.1477 -0.2308 -1.7868 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5390 1.6638 -0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5106 0.5539 -1.3385 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5330 -1.2427 1.7330 P 0 0 2 0 0 5 0 0 0 0 0 0 + 4.4885 -0.2503 2.8843 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.0892 -2.6256 2.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2647 -0.6937 0.4239 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9956 -1.5057 1.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1994 -0.3629 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5957 -0.5346 -0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2170 -1.0414 -0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5225 0.7741 -1.2119 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9231 0.5476 -2.5853 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0432 1.1088 -1.2512 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2961 1.8472 -2.4352 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5431 -0.2945 -1.2464 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.9523 -0.4118 -0.9325 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8317 -1.2059 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0706 -1.0980 -1.1991 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9766 -0.2219 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9493 0.3038 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3067 -0.0135 0.6359 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5736 1.2008 1.6705 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2591 1.5136 1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2490 1.0797 0.9806 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6730 0.2143 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4161 -0.3212 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7911 0.5477 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1288 -1.3145 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1196 1.6037 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8965 0.2724 -2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2286 1.6921 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5071 1.7154 -2.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4091 -0.7597 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5019 -1.8334 -2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8632 0.7679 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5213 -0.4030 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9831 2.2133 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 2 0 + 8 1 1 0 + 5 6 1 1 + 5 7 2 0 + 5 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 12 17 1 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 27 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 21 27 1 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 10 28 1 0 + 10 29 1 0 + 11 30 1 6 + 13 31 1 1 + 14 32 1 0 + 15 33 1 1 + 16 34 1 0 + 17 35 1 6 + 19 36 1 0 + 23 37 1 0 + 23 38 1 0 + 25 39 1 0 +M CHG 3 1 1 2 -1 6 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjj/6cjj_input_conf_3.sdf b/6cjj/6cjj_input_conf_3.sdf new file mode 100644 index 0000000000000000000000000000000000000000..600234b1e2a9e83a707fd10cf9741db8f3b31b66 --- /dev/null +++ b/6cjj/6cjj_input_conf_3.sdf @@ -0,0 +1,90 @@ +6cjj_ligand + RDKit 3D + + 39 41 0 0 0 0 0 0 0 0999 V2000 + 5.8853 -1.2493 -0.6656 P 0 0 0 0 0 6 0 0 0 0 0 0 + 7.2058 -1.9167 -0.2746 O 0 0 0 0 0 1 0 0 0 0 0 0 + 6.0757 0.1802 -1.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0584 -2.1089 -1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6717 -0.5476 1.2240 P 0 0 2 0 0 5 0 0 0 0 0 0 + 3.6635 0.9762 1.3054 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.2053 -1.2642 2.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0491 -1.1697 0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5845 -0.9612 0.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6806 -0.2558 -1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5473 0.7597 -1.2898 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3222 0.1324 -1.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1562 1.4890 -0.0062 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0068 2.5877 0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2240 2.0100 -0.3512 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0994 3.2548 -1.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7808 0.8948 -1.2343 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.6869 0.0011 -0.5346 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4141 -1.2411 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4846 -1.7945 0.5242 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4762 -0.8522 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8198 -0.8301 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4176 -1.8891 1.4758 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5557 0.2807 0.5531 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9589 1.3037 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6948 1.3915 -0.5568 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0034 0.2745 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6313 -0.9873 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6270 0.2799 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8381 1.4766 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0608 0.8159 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8192 2.1220 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8252 2.2297 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7718 3.5960 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3310 1.2980 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4232 -1.6864 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1184 -1.5417 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7033 -2.5008 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5820 2.1753 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 2 0 + 8 1 1 0 + 5 6 1 1 + 5 7 2 0 + 5 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 12 17 1 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 27 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 21 27 1 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 10 28 1 0 + 10 29 1 0 + 11 30 1 6 + 13 31 1 1 + 14 32 1 0 + 15 33 1 1 + 16 34 1 0 + 17 35 1 6 + 19 36 1 0 + 23 37 1 0 + 23 38 1 0 + 25 39 1 0 +M CHG 3 1 1 2 -1 6 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjj/6cjj_input_conf_4.sdf b/6cjj/6cjj_input_conf_4.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6c8d22da9e58eab456b5218517a4892a99b7c714 --- /dev/null +++ b/6cjj/6cjj_input_conf_4.sdf @@ -0,0 +1,90 @@ +6cjj_ligand + RDKit 3D + + 39 41 0 0 0 0 0 0 0 0999 V2000 + 5.1934 0.1790 -1.2060 P 0 0 0 0 0 6 0 0 0 0 0 0 + 6.6038 0.6217 -1.5871 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.5915 -0.8229 -2.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2673 1.3762 -0.9748 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6013 -1.5788 1.1817 P 0 0 2 0 0 5 0 0 0 0 0 0 + 4.9781 -1.2723 2.6292 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.7293 -3.0335 0.7601 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3528 -0.5509 0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0286 -1.1709 1.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3372 -1.5050 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7256 -0.2693 -0.7811 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3149 -0.5636 -1.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7377 1.0067 0.0743 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.9298 2.1772 -0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3353 1.0831 0.6347 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.0316 2.4362 0.9405 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4671 0.4986 -0.5192 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.7444 -0.0516 -0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9373 -1.2309 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2141 -1.4703 0.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8699 -0.3953 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2362 -0.0815 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2428 -0.9035 0.6535 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6020 1.0387 -0.5207 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6181 1.8189 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2881 1.6266 -0.9862 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9790 0.4931 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5484 -2.2116 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9724 -2.0467 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1889 -0.1019 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4914 1.0669 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9088 2.0329 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2487 0.4754 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6211 2.9521 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6591 1.2402 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1062 -1.8658 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8904 -1.8442 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0861 -0.8050 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9450 2.7204 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 2 0 + 8 1 1 0 + 5 6 1 1 + 5 7 2 0 + 5 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 12 17 1 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 27 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 21 27 1 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 10 28 1 0 + 10 29 1 0 + 11 30 1 6 + 13 31 1 1 + 14 32 1 0 + 15 33 1 1 + 16 34 1 0 + 17 35 1 6 + 19 36 1 0 + 23 37 1 0 + 23 38 1 0 + 25 39 1 0 +M CHG 3 1 1 2 -1 6 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjj/6cjj_input_conf_5.sdf b/6cjj/6cjj_input_conf_5.sdf new file mode 100644 index 0000000000000000000000000000000000000000..3349ef2b0aa8b3dc1a39776f64f7a20926c35d0f --- /dev/null +++ b/6cjj/6cjj_input_conf_5.sdf @@ -0,0 +1,90 @@ +6cjj_ligand + RDKit 3D + + 39 41 0 0 0 0 0 0 0 0999 V2000 + 3.2808 -1.7562 1.1715 P 0 0 0 0 0 6 0 0 0 0 0 0 + 2.5518 -0.6258 1.8884 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.3277 -2.6989 0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2429 -2.5083 2.0922 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1566 -0.0159 -1.1302 P 0 0 2 0 0 5 0 0 0 0 0 0 + 5.3496 -0.2132 -2.0612 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.9370 1.4167 -0.6619 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2236 -1.0882 0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8581 -0.4422 -2.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5627 -0.2493 -1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0963 1.2115 -1.5944 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.2718 1.2442 -2.1019 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1334 1.9649 -0.2556 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.0916 3.0477 -0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2479 2.5757 -0.0891 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1976 4.0006 -0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1122 1.8773 -1.1292 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.0666 0.9031 -0.6364 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3694 0.7663 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9760 -0.2534 -0.4676 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9992 -0.8121 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9674 -1.9388 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0567 -2.8089 1.3468 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8119 -2.2616 1.8063 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7210 -1.4684 1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6893 -0.3243 0.9031 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8290 -0.0869 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8900 -0.9015 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5233 -0.5922 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7046 1.7285 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3810 1.3257 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9589 2.5310 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6281 2.4886 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7753 4.1732 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7050 2.6221 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8136 1.4295 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6188 -2.7971 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6565 -3.7056 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2228 -1.7817 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 2 0 + 8 1 1 0 + 5 6 1 6 + 5 7 2 0 + 5 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 12 17 1 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 27 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 21 27 1 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 10 28 1 0 + 10 29 1 0 + 11 30 1 6 + 13 31 1 1 + 14 32 1 0 + 15 33 1 1 + 16 34 1 0 + 17 35 1 6 + 19 36 1 0 + 23 37 1 0 + 23 38 1 0 + 25 39 1 0 +M CHG 3 1 1 2 -1 6 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjj/6cjj_input_conf_6.sdf b/6cjj/6cjj_input_conf_6.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8c676e1a276408ba1f2f5d75d8f5f98f38f88686 --- /dev/null +++ b/6cjj/6cjj_input_conf_6.sdf @@ -0,0 +1,90 @@ +6cjj_ligand + RDKit 3D + + 39 41 0 0 0 0 0 0 0 0999 V2000 + 5.3683 -0.0278 0.4887 P 0 0 0 0 0 6 0 0 0 0 0 0 + 6.3884 -0.5012 1.5177 O 0 0 0 0 0 1 0 0 0 0 0 0 + 5.9599 0.9441 -0.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0896 0.5411 1.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7174 -2.3091 -0.5477 P 0 0 2 0 0 5 0 0 0 0 0 0 + 3.4536 -3.1948 0.6560 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.8134 -3.0133 -1.9021 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9640 -1.3246 -0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4514 -1.2881 -0.6952 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5767 -0.2792 -1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5787 0.8428 -1.4224 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2308 0.4245 -1.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4909 1.3056 0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.4714 2.2794 0.3857 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1312 1.9753 0.0609 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.2752 3.3514 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6761 1.1578 -0.9449 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.5968 0.2278 -0.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2956 -0.9583 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3541 -1.4955 0.8868 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3846 -0.6339 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7501 -0.6444 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3265 -1.6637 1.6989 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5263 0.4012 0.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9474 1.3879 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6689 1.4984 -0.5669 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9383 0.4521 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3823 -0.7331 -2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5830 0.1427 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8290 1.6833 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4937 0.4719 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2622 1.6940 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2992 2.0092 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2088 3.5431 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2616 1.8104 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2863 -1.3674 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0623 -1.2977 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5995 -2.1988 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6047 2.2015 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 2 0 + 8 1 1 0 + 5 6 1 1 + 5 7 2 0 + 5 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 12 17 1 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 27 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 21 27 1 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 10 28 1 0 + 10 29 1 0 + 11 30 1 6 + 13 31 1 1 + 14 32 1 0 + 15 33 1 1 + 16 34 1 0 + 17 35 1 6 + 19 36 1 0 + 23 37 1 0 + 23 38 1 0 + 25 39 1 0 +M CHG 3 1 1 2 -1 6 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjj/6cjj_input_conf_7.sdf b/6cjj/6cjj_input_conf_7.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b3dfaacbde8d75deba7b89d9b8586688d65ec7fc --- /dev/null +++ b/6cjj/6cjj_input_conf_7.sdf @@ -0,0 +1,90 @@ +6cjj_ligand + RDKit 3D + + 39 41 0 0 0 0 0 0 0 0999 V2000 + 3.8628 -1.6643 0.9265 P 0 0 0 0 0 6 0 0 0 0 0 0 + 3.8178 -2.8869 0.0218 O 0 0 0 0 0 1 0 0 0 0 0 0 + 2.4735 -1.0837 1.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6537 -1.8902 2.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7415 0.1991 -1.2831 P 0 0 2 0 0 5 0 0 0 0 0 0 + 6.0547 -0.0849 -1.9980 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.3961 1.6867 -1.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6887 -0.5228 0.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5674 -0.4733 -2.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2177 -0.5036 -1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5900 0.8542 -1.4347 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.1461 0.7286 -1.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9065 1.4814 -0.0731 C 0 0 1 0 0 0 0 0 0 0 0 0 + 2.2969 2.8717 -0.2709 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6287 1.4393 0.7381 C 0 0 1 0 0 0 0 0 0 0 0 0 + 0.3855 2.7143 1.3833 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4429 1.1420 -0.3002 C 0 0 2 0 0 0 0 0 0 0 0 0 + -1.4062 0.1304 0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1327 -1.1569 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2380 -1.8403 0.7439 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2577 -0.9537 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6545 -1.0979 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2735 -2.2940 0.9238 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4366 -0.0561 0.1863 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8180 1.0895 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5010 1.3517 -0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7702 0.2753 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0385 -1.2555 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6708 -0.9064 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8825 1.5466 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7269 1.0391 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2223 2.7167 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6687 0.6835 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1775 3.2320 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0093 2.0553 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1135 -1.5323 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1456 -2.4071 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6038 -3.0596 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4743 1.9116 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 2 0 + 8 1 1 0 + 5 6 1 6 + 5 7 2 0 + 5 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 12 17 1 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 27 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 21 27 1 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 10 28 1 0 + 10 29 1 0 + 11 30 1 6 + 13 31 1 1 + 14 32 1 0 + 15 33 1 1 + 16 34 1 0 + 17 35 1 6 + 19 36 1 0 + 23 37 1 0 + 23 38 1 0 + 25 39 1 0 +M CHG 3 1 1 2 -1 6 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjj/6cjj_input_conf_8.sdf b/6cjj/6cjj_input_conf_8.sdf new file mode 100644 index 0000000000000000000000000000000000000000..f5fbab9376cb4e0dea07d645db368f975774b48f --- /dev/null +++ b/6cjj/6cjj_input_conf_8.sdf @@ -0,0 +1,90 @@ +6cjj_ligand + RDKit 3D + + 39 41 0 0 0 0 0 0 0 0999 V2000 + 7.3145 -0.5970 -0.4461 P 0 0 0 0 0 6 0 0 0 0 0 0 + 7.9847 -1.0377 -1.7531 O 0 0 0 0 0 1 0 0 0 0 0 0 + 7.5041 0.8883 -0.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6931 -1.5102 0.7171 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3611 -0.3433 -0.1215 P 0 0 2 0 0 5 0 0 0 0 0 0 + 3.8420 0.9620 -0.7243 O 0 0 0 0 0 1 0 0 0 0 0 0 + 4.1064 -0.6014 1.3531 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7463 -0.8411 -0.7206 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4061 -1.4682 -0.8577 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0709 -1.5882 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2246 -0.3651 -0.7559 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1707 -0.7689 -0.9053 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2525 0.7485 0.3064 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.5728 2.0153 -0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1735 0.8302 0.8212 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.5278 2.1653 1.1947 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9579 0.3082 -0.3724 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.2638 -0.2112 -0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5222 -1.4094 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8076 -1.5793 0.8469 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4043 -0.4458 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7452 -0.0262 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7926 -0.7788 0.8267 N 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0367 1.1786 -0.2471 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0136 1.9076 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7026 1.6074 -0.7801 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4646 0.4159 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6524 -2.4700 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0371 -1.8144 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5340 0.0255 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9462 0.5974 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5433 1.8661 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2936 0.1751 1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1890 2.7058 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0927 1.0691 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7312 -2.1068 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4465 -1.4499 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5488 -0.1736 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2853 2.8646 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 2 0 + 8 1 1 0 + 5 6 1 6 + 5 7 2 0 + 5 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 12 17 1 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 27 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 21 27 1 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 10 28 1 0 + 10 29 1 0 + 11 30 1 6 + 13 31 1 1 + 14 32 1 0 + 15 33 1 1 + 16 34 1 0 + 17 35 1 6 + 19 36 1 0 + 23 37 1 0 + 23 38 1 0 + 25 39 1 0 +M CHG 3 1 1 2 -1 6 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjj/6cjj_input_conf_9.sdf b/6cjj/6cjj_input_conf_9.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ded36d0aef0ce6c2f5b4f01a490f3f1b4db7c035 --- /dev/null +++ b/6cjj/6cjj_input_conf_9.sdf @@ -0,0 +1,90 @@ +6cjj_ligand + RDKit 3D + + 39 41 0 0 0 0 0 0 0 0999 V2000 + 6.5136 -1.3842 -0.3104 P 0 0 0 0 0 6 0 0 0 0 0 0 + 6.1491 -1.3531 -1.7904 O 0 0 0 0 0 1 0 0 0 0 0 0 + 7.9881 -1.0438 -0.0644 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0979 -2.6667 0.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2023 0.3302 0.4155 P 0 0 2 0 0 5 0 0 0 0 0 0 + 3.8956 1.3277 -0.7010 O 0 0 0 0 0 1 0 0 0 0 0 0 + 3.7982 0.8164 1.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7106 -0.1812 0.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3182 -1.0016 0.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9178 -0.9403 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2556 -0.0066 -0.7085 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.1045 -0.4575 -0.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1442 1.4520 -0.2204 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.6633 2.3638 -1.2131 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3471 1.7153 -0.1089 C 0 0 1 0 0 0 0 0 0 0 0 0 + -0.6689 3.0766 -0.4325 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8884 0.7313 -1.1304 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.2926 0.4085 -0.9744 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2617 0.6572 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4634 0.2983 -1.5101 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2523 -0.2197 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1327 -0.7537 0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5097 -0.8532 0.5041 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6395 -1.1482 1.9054 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3061 -1.0307 2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3763 -0.5323 1.2763 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9149 -0.1486 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6663 -0.6675 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5376 -1.9582 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7980 -0.0551 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6470 1.6724 0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6469 2.1233 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6936 1.4979 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1715 3.4026 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7578 1.1152 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0279 1.1040 -2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9956 -0.8300 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8171 -0.2143 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9378 -1.3775 3.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 3 2 0 + 1 4 2 0 + 8 1 1 0 + 5 6 1 6 + 5 7 2 0 + 5 8 1 0 + 5 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 11 13 1 0 + 12 17 1 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 15 17 1 0 + 17 18 1 0 + 18 19 1 0 + 18 27 1 0 + 19 20 2 0 + 20 21 1 0 + 21 22 2 0 + 21 27 1 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 10 28 1 0 + 10 29 1 0 + 11 30 1 6 + 13 31 1 1 + 14 32 1 0 + 15 33 1 1 + 16 34 1 0 + 17 35 1 6 + 19 36 1 0 + 23 37 1 0 + 23 38 1 0 + 25 39 1 0 +M CHG 3 1 1 2 -1 6 -1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjp/6cjp_input_conf_0.sdf b/6cjp/6cjp_input_conf_0.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5eb7f252021b3b6884fa06fb14465d43492e2de4 --- /dev/null +++ b/6cjp/6cjp_input_conf_0.sdf @@ -0,0 +1,134 @@ +6cjp_ligand + RDKit 3D + + 61 64 0 0 0 0 0 0 0 0999 V2000 + -0.2217 -0.7404 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4193 0.2161 -2.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7847 0.7708 -2.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7706 -0.7484 -0.7795 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.4589 -0.5105 -2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7580 -0.1048 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7391 -1.5873 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8988 -1.2724 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6194 1.3649 3.5121 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6410 1.4340 2.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4510 0.3593 1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2944 -0.8362 1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4080 -0.6578 1.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3697 -1.7303 1.1098 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.9035 -2.8871 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9831 -1.8162 2.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4621 0.4122 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0051 -0.3114 -1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1600 0.0773 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5187 0.6002 -3.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3357 0.6228 -1.2488 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.7217 0.2887 -1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7231 -1.1535 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1778 -0.2563 -2.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2083 -0.6182 -1.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5882 -0.8757 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8248 -0.4557 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7039 -2.0396 1.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5800 -2.3641 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5149 -2.0173 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3499 1.5575 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1496 2.6193 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9660 3.7042 1.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8437 2.5730 2.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6239 -1.3267 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0672 -1.4366 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6651 0.0513 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5148 1.0659 -3.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7493 -1.5844 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4694 -1.1883 -2.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5747 0.5200 -2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8494 0.7805 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6932 -0.2586 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5564 -1.7564 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4245 -1.2532 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5596 2.1360 4.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4885 -2.0837 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0121 -3.3632 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6808 -3.6519 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6199 -2.5406 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9021 0.2621 -3.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2964 0.7638 -4.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9021 1.2987 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9606 -0.2876 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5072 -1.9009 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7065 0.1754 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5052 -3.2497 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6250 -2.6430 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1519 1.6333 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7241 4.3710 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9901 3.4076 3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 + 18 1 1 0 + 19 2 2 0 + 2 20 1 0 + 20 3 2 0 + 3 21 1 0 + 21 4 1 0 + 22 4 1 0 + 4 23 1 0 + 25 5 1 0 + 5 26 1 0 + 26 6 2 0 + 6 27 1 0 + 27 7 2 0 + 7 28 1 0 + 7 29 1 0 + 28 8 1 0 + 10 9 1 0 + 11 10 2 0 + 10 34 1 0 + 11 12 1 0 + 17 11 1 0 + 12 13 1 0 + 12 16 2 0 + 13 14 1 0 + 14 15 1 0 + 14 23 1 0 + 17 31 2 0 + 18 19 1 0 + 24 18 2 0 + 21 22 1 0 + 24 25 1 0 + 26 30 1 0 + 29 30 2 0 + 31 32 1 0 + 32 33 1 0 + 32 34 2 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 3 38 1 0 + 4 39 1 6 + 5 40 1 0 + 5 41 1 0 + 6 42 1 0 + 8 43 1 0 + 8 44 1 0 + 8 45 1 0 + 9 46 1 0 + 14 47 1 1 + 15 48 1 0 + 15 49 1 0 + 15 50 1 0 + 19 51 1 0 + 20 52 1 0 + 21 53 1 1 + 23 54 1 0 + 23 55 1 0 + 27 56 1 0 + 29 57 1 0 + 30 58 1 0 + 31 59 1 0 + 33 60 1 0 + 34 61 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjp/6cjp_input_conf_1.sdf b/6cjp/6cjp_input_conf_1.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c219572c548d013befec4f454b409e8e96d930d0 --- /dev/null +++ b/6cjp/6cjp_input_conf_1.sdf @@ -0,0 +1,134 @@ +6cjp_ligand + RDKit 3D + + 61 64 0 0 0 0 0 0 0 0999 V2000 + 0.1833 -0.1583 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5175 -1.0402 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5309 -0.8815 -3.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4594 0.7761 -1.5011 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.9228 -1.8710 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7858 -0.8505 -1.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4102 0.9458 -1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2420 1.9740 -3.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8647 -0.2710 3.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6519 -0.7316 3.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9167 -0.1310 2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4166 1.1237 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7611 1.0230 1.3358 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4075 2.1219 0.6530 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.9013 2.0221 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7253 2.0737 1.1946 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6854 -0.7027 1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5804 -1.2338 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4248 -1.7181 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4666 -1.5569 -2.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9416 0.4909 -2.8941 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.3098 0.8559 -2.6469 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1148 2.0867 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7502 -1.8142 -0.4484 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6202 -1.3105 0.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8023 -0.8962 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5865 0.0616 -2.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2381 1.8830 -2.3417 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4213 0.9106 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6214 0.0018 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2166 -1.8325 2.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9531 -2.3935 3.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4349 -3.4858 4.1083 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1722 -1.8545 3.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3031 0.6419 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0663 0.3107 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7231 -0.0556 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1706 -1.3921 -3.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5958 -0.0538 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3357 -2.0704 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8807 -2.8377 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1361 -1.5247 -2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9407 2.7683 -4.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2527 2.2505 -4.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5960 1.0420 -4.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2361 0.3292 2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0463 3.0689 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0776 2.0914 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3109 1.0574 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4590 2.8231 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1840 -2.6846 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3026 -2.5701 -3.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3330 1.2477 -3.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6453 2.9089 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0450 2.2636 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5371 0.0562 -3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0555 1.6020 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6406 0.0047 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7392 -2.2876 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0330 -3.7459 4.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7588 -2.2856 4.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 + 18 1 1 0 + 19 2 2 0 + 2 20 1 0 + 20 3 2 0 + 3 21 1 0 + 21 4 1 0 + 22 4 1 0 + 4 23 1 0 + 25 5 1 0 + 5 26 1 0 + 26 6 2 0 + 6 27 1 0 + 27 7 2 0 + 7 28 1 0 + 7 29 1 0 + 28 8 1 0 + 10 9 1 0 + 11 10 2 0 + 10 34 1 0 + 11 12 1 0 + 17 11 1 0 + 12 13 1 0 + 12 16 2 0 + 13 14 1 0 + 14 15 1 0 + 14 23 1 0 + 17 31 2 0 + 18 19 1 0 + 24 18 2 0 + 21 22 1 0 + 24 25 1 0 + 26 30 1 0 + 29 30 2 0 + 31 32 1 0 + 32 33 1 0 + 32 34 2 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 3 38 1 0 + 4 39 1 1 + 5 40 1 0 + 5 41 1 0 + 6 42 1 0 + 8 43 1 0 + 8 44 1 0 + 8 45 1 0 + 9 46 1 0 + 14 47 1 1 + 15 48 1 0 + 15 49 1 0 + 15 50 1 0 + 19 51 1 0 + 20 52 1 0 + 21 53 1 6 + 23 54 1 0 + 23 55 1 0 + 27 56 1 0 + 29 57 1 0 + 30 58 1 0 + 31 59 1 0 + 33 60 1 0 + 34 61 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjp/6cjp_input_conf_2.sdf b/6cjp/6cjp_input_conf_2.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b6124a0845c6b5c1f08a803b311abdf7c27836ce --- /dev/null +++ b/6cjp/6cjp_input_conf_2.sdf @@ -0,0 +1,134 @@ +6cjp_ligand + RDKit 3D + + 61 64 0 0 0 0 0 0 0 0999 V2000 + -0.3848 -1.1139 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5315 -0.6822 -2.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5862 -0.3128 -3.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6522 -1.1781 -1.6726 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.1006 1.0948 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6163 -0.8809 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3558 -0.8202 -1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8689 -2.6087 -2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6508 1.4521 3.8453 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6586 0.5966 3.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5461 0.2228 2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4971 0.8054 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5017 -0.0845 0.9605 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6471 0.4305 0.2552 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.5710 1.1004 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3784 1.9060 0.6412 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5391 -0.6693 1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0315 -0.0183 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8298 0.2652 -1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2576 -0.4413 -3.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6596 -0.3115 -2.9089 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.5222 -1.4578 -2.7718 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3659 -0.7393 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1267 0.6868 -0.6387 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9160 0.2962 0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2230 0.4264 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6732 -1.5013 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4056 -1.3067 -2.3528 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9647 0.4804 -1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9077 1.1024 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3444 -1.1764 2.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2253 -0.7865 3.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0847 -1.2508 4.9448 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7728 0.0917 4.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3311 -1.5751 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3675 -1.9099 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5004 -1.7239 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9504 -0.1735 -4.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8374 -1.8622 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3976 1.1824 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8984 2.1110 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0930 -1.4264 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2028 -2.6569 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7309 -2.8284 -2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1028 -3.3632 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5064 1.7029 4.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3426 1.1642 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8791 0.3890 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4664 1.5000 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0596 1.9230 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7884 1.2887 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6413 -0.4030 -4.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1483 0.6564 -2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3906 -0.4425 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4361 -1.5973 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9327 -2.5142 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4893 1.0175 -2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6238 2.1140 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1297 -1.8659 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8119 -1.7204 4.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8433 0.3670 5.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 + 18 1 1 0 + 19 2 2 0 + 2 20 1 0 + 20 3 2 0 + 3 21 1 0 + 21 4 1 0 + 22 4 1 0 + 4 23 1 0 + 25 5 1 0 + 5 26 1 0 + 26 6 2 0 + 6 27 1 0 + 27 7 2 0 + 7 28 1 0 + 7 29 1 0 + 28 8 1 0 + 10 9 1 0 + 11 10 2 0 + 10 34 1 0 + 11 12 1 0 + 17 11 1 0 + 12 13 1 0 + 12 16 2 0 + 13 14 1 0 + 14 15 1 0 + 14 23 1 0 + 17 31 2 0 + 18 19 1 0 + 24 18 2 0 + 21 22 1 0 + 24 25 1 0 + 26 30 1 0 + 29 30 2 0 + 31 32 1 0 + 32 33 1 0 + 32 34 2 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 3 38 1 0 + 4 39 1 1 + 5 40 1 0 + 5 41 1 0 + 6 42 1 0 + 8 43 1 0 + 8 44 1 0 + 8 45 1 0 + 9 46 1 0 + 14 47 1 6 + 15 48 1 0 + 15 49 1 0 + 15 50 1 0 + 19 51 1 0 + 20 52 1 0 + 21 53 1 1 + 23 54 1 0 + 23 55 1 0 + 27 56 1 0 + 29 57 1 0 + 30 58 1 0 + 31 59 1 0 + 33 60 1 0 + 34 61 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjp/6cjp_input_conf_3.sdf b/6cjp/6cjp_input_conf_3.sdf new file mode 100644 index 0000000000000000000000000000000000000000..91d6738b57ffe3f98342c281fd3366850e75f1aa --- /dev/null +++ b/6cjp/6cjp_input_conf_3.sdf @@ -0,0 +1,134 @@ +6cjp_ligand + RDKit 3D + + 61 64 0 0 0 0 0 0 0 0999 V2000 + -0.2832 1.2327 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8607 -0.9455 -2.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9528 -2.1460 -2.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0881 -0.7304 -0.8047 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.5725 1.3833 -2.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1445 -0.5983 -2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2008 -1.3501 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7140 -3.1806 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5830 0.1003 3.7763 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4957 0.1516 2.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5327 0.6944 1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7830 1.3379 1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8449 0.5662 1.5095 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1441 1.0032 1.0500 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.1894 0.2974 1.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8358 2.3727 0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3618 0.6760 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3075 0.2408 -1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5210 -0.9085 -2.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6126 -2.0888 -2.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9238 -1.1001 -2.2633 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.1351 -1.3701 -1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3328 0.7055 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5288 0.2940 -2.0403 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2476 1.3773 -1.5092 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4809 0.4252 -1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0008 -1.4791 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0078 -2.1387 0.8094 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5351 -0.3357 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6877 0.5499 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8175 0.1462 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8320 -0.3589 2.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0135 -0.8419 3.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3185 -0.3646 3.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3013 2.1586 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2574 1.5333 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4347 -0.0968 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3932 -3.0705 -2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5554 -1.3103 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9697 2.3979 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5356 1.1716 -3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9946 -0.7231 -3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3986 -2.7786 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0254 -3.9083 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3155 -3.7032 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3899 0.1692 3.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2417 2.0823 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0441 0.5533 2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0981 -0.7926 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2049 0.5864 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0629 -1.7345 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0442 -2.9648 -2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9836 -0.3083 -3.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6288 1.3163 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3385 1.0121 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4906 -2.2550 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6732 -0.2366 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1808 1.3306 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7455 0.1276 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8855 -1.1385 4.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3216 -0.7624 4.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 + 18 1 1 0 + 19 2 2 0 + 2 20 1 0 + 20 3 2 0 + 3 21 1 0 + 21 4 1 0 + 22 4 1 0 + 4 23 1 0 + 25 5 1 0 + 5 26 1 0 + 26 6 2 0 + 6 27 1 0 + 27 7 2 0 + 7 28 1 0 + 7 29 1 0 + 28 8 1 0 + 10 9 1 0 + 11 10 2 0 + 10 34 1 0 + 11 12 1 0 + 17 11 1 0 + 12 13 1 0 + 12 16 2 0 + 13 14 1 0 + 14 15 1 0 + 14 23 1 0 + 17 31 2 0 + 18 19 1 0 + 24 18 2 0 + 21 22 1 0 + 24 25 1 0 + 26 30 1 0 + 29 30 2 0 + 31 32 1 0 + 32 33 1 0 + 32 34 2 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 3 38 1 0 + 4 39 1 1 + 5 40 1 0 + 5 41 1 0 + 6 42 1 0 + 8 43 1 0 + 8 44 1 0 + 8 45 1 0 + 9 46 1 0 + 14 47 1 6 + 15 48 1 0 + 15 49 1 0 + 15 50 1 0 + 19 51 1 0 + 20 52 1 0 + 21 53 1 6 + 23 54 1 0 + 23 55 1 0 + 27 56 1 0 + 29 57 1 0 + 30 58 1 0 + 31 59 1 0 + 33 60 1 0 + 34 61 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjp/6cjp_input_conf_4.sdf b/6cjp/6cjp_input_conf_4.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5db4933c04fd3dfe5e48f03a0510b7068f9bf9fa --- /dev/null +++ b/6cjp/6cjp_input_conf_4.sdf @@ -0,0 +1,134 @@ +6cjp_ligand + RDKit 3D + + 61 64 0 0 0 0 0 0 0 0999 V2000 + -0.1633 -0.4173 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0234 1.0521 -2.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3307 0.6889 -2.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8549 -1.6248 -2.0796 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.6756 0.7228 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4950 0.1074 -1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3739 -2.1499 -1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3333 -4.3083 -1.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0755 1.9789 3.2878 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7795 1.8699 2.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2710 0.7309 2.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2536 -0.3649 1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9655 -1.1324 0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9799 -2.0983 0.4648 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.9247 -3.2873 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2687 -0.4655 2.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9045 0.7224 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2915 -0.0361 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7751 -0.0385 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0765 1.1741 -3.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9456 -0.1165 -1.9263 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.1079 -0.9456 -2.1369 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6792 -2.5960 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5076 0.2983 -0.6343 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3888 0.2056 0.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5699 -0.3019 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3829 -0.8122 -2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3093 -2.9299 -2.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4536 -2.5701 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5659 -1.6469 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1198 1.8665 2.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6611 2.9762 2.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0908 4.0828 2.9818 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9858 2.9828 3.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7464 -1.3389 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6935 -0.6870 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3737 1.9201 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9893 0.8939 -3.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4843 -2.0331 -3.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1601 1.0374 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5569 1.6199 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5341 1.1455 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5604 -4.4535 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1333 -4.7808 -2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3928 -4.7976 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5169 1.1055 3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9729 -1.6289 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1894 -2.9820 2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6161 -4.0776 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9123 -3.7086 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3546 -0.9435 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8001 1.7618 -3.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9128 0.3565 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6410 -2.9414 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3076 -3.4644 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0948 -0.4801 -2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4055 -3.6032 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8689 -1.9864 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9323 1.8770 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9351 4.0113 2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4018 3.8478 3.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 + 18 1 1 0 + 19 2 2 0 + 2 20 1 0 + 20 3 2 0 + 3 21 1 0 + 21 4 1 0 + 22 4 1 0 + 4 23 1 0 + 25 5 1 0 + 5 26 1 0 + 26 6 2 0 + 6 27 1 0 + 27 7 2 0 + 7 28 1 0 + 7 29 1 0 + 28 8 1 0 + 10 9 1 0 + 11 10 2 0 + 10 34 1 0 + 11 12 1 0 + 17 11 1 0 + 12 13 1 0 + 12 16 2 0 + 13 14 1 0 + 14 15 1 0 + 14 23 1 0 + 17 31 2 0 + 18 19 1 0 + 24 18 2 0 + 21 22 1 0 + 24 25 1 0 + 26 30 1 0 + 29 30 2 0 + 31 32 1 0 + 32 33 1 0 + 32 34 2 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 3 38 1 0 + 4 39 1 6 + 5 40 1 0 + 5 41 1 0 + 6 42 1 0 + 8 43 1 0 + 8 44 1 0 + 8 45 1 0 + 9 46 1 0 + 14 47 1 6 + 15 48 1 0 + 15 49 1 0 + 15 50 1 0 + 19 51 1 0 + 20 52 1 0 + 21 53 1 1 + 23 54 1 0 + 23 55 1 0 + 27 56 1 0 + 29 57 1 0 + 30 58 1 0 + 31 59 1 0 + 33 60 1 0 + 34 61 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjp/6cjp_input_conf_5.sdf b/6cjp/6cjp_input_conf_5.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9c3a5995387da0e0ef4fb8982780c4960d8efd97 --- /dev/null +++ b/6cjp/6cjp_input_conf_5.sdf @@ -0,0 +1,134 @@ +6cjp_ligand + RDKit 3D + + 61 64 0 0 0 0 0 0 0 0999 V2000 + -0.7026 -1.5729 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2557 1.0531 -1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3455 2.1677 -2.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6334 0.0086 -1.9905 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.7680 -2.8664 -1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4847 -1.0087 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6952 -0.2675 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5472 1.2138 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8373 1.6833 3.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9888 1.0361 2.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4266 0.1206 1.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9060 -0.0869 1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2980 -0.6274 0.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7141 -0.8483 0.4350 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.1453 -2.0768 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6633 0.2715 2.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4500 -0.5041 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2525 -1.1788 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0841 -0.2131 -2.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0131 2.0244 -2.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2717 1.4203 -1.5713 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.6024 1.0695 -1.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9555 -1.1193 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7994 -1.6623 -1.9933 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4812 -2.5969 -1.1956 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8039 -1.9733 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4270 -0.1627 -1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5561 0.5180 0.7979 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0132 -1.2222 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0846 -2.0772 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9100 -0.1479 1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2985 0.7749 2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6092 1.1099 2.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3595 1.3581 3.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1786 -2.4772 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7354 -1.9066 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8213 1.4239 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8057 2.9501 -3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3591 -0.3507 -2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0162 -3.9123 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7494 -2.7659 -2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2736 -0.9020 -2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2330 1.6759 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1022 2.0133 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1259 0.5214 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7371 1.2908 3.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2798 0.0357 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5543 -2.9554 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9806 -1.9314 2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2055 -2.2989 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3978 -0.5513 -3.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4405 2.6982 -3.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1438 1.6490 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0008 -1.4140 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3365 -1.9737 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9190 0.5734 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2054 -1.3027 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5635 -2.8093 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6687 -0.6100 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1156 0.7904 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6680 2.0610 3.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 + 18 1 1 0 + 19 2 2 0 + 2 20 1 0 + 20 3 2 0 + 3 21 1 0 + 21 4 1 0 + 22 4 1 0 + 4 23 1 0 + 25 5 1 0 + 5 26 1 0 + 26 6 2 0 + 6 27 1 0 + 27 7 2 0 + 7 28 1 0 + 7 29 1 0 + 28 8 1 0 + 10 9 1 0 + 11 10 2 0 + 10 34 1 0 + 11 12 1 0 + 17 11 1 0 + 12 13 1 0 + 12 16 2 0 + 13 14 1 0 + 14 15 1 0 + 14 23 1 0 + 17 31 2 0 + 18 19 1 0 + 24 18 2 0 + 21 22 1 0 + 24 25 1 0 + 26 30 1 0 + 29 30 2 0 + 31 32 1 0 + 32 33 1 0 + 32 34 2 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 3 38 1 0 + 4 39 1 6 + 5 40 1 0 + 5 41 1 0 + 6 42 1 0 + 8 43 1 0 + 8 44 1 0 + 8 45 1 0 + 9 46 1 0 + 14 47 1 1 + 15 48 1 0 + 15 49 1 0 + 15 50 1 0 + 19 51 1 0 + 20 52 1 0 + 21 53 1 1 + 23 54 1 0 + 23 55 1 0 + 27 56 1 0 + 29 57 1 0 + 30 58 1 0 + 31 59 1 0 + 33 60 1 0 + 34 61 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjp/6cjp_input_conf_6.sdf b/6cjp/6cjp_input_conf_6.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c33fcdf478bfd4a63ff4562dd8ec77efd51430d3 --- /dev/null +++ b/6cjp/6cjp_input_conf_6.sdf @@ -0,0 +1,134 @@ +6cjp_ligand + RDKit 3D + + 61 64 0 0 0 0 0 0 0 0999 V2000 + -0.1077 0.1057 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4833 -1.0912 -2.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8705 -1.1703 -2.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2454 0.4786 -0.8821 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.4203 -1.4128 -2.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5773 -0.0961 -2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7092 0.4858 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8542 1.2126 1.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3517 0.1651 3.8428 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4557 -0.4019 2.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3155 0.1180 1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1704 1.2572 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4701 0.8938 1.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4632 1.8868 1.0722 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.6933 1.6141 1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7530 2.3164 0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3500 -0.4225 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0130 -1.0093 -1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2599 -1.6349 -2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6516 -1.7365 -2.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2601 0.1771 -2.3672 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.4627 0.4518 -1.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7823 1.8320 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1142 -1.5021 -2.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2148 -0.8496 -1.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5789 -0.7633 -1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6314 0.5248 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7829 1.1437 0.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7266 -0.1943 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6703 -0.8160 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4613 -1.4705 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2842 -1.9898 2.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0969 -3.0159 2.9327 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6714 -1.4692 3.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8850 0.8039 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8097 0.7045 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6334 -0.1219 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6758 -1.7595 -3.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0532 -0.3313 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4376 -2.4933 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4673 -1.2361 -3.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5387 -0.0440 -3.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7444 1.7921 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9840 1.7324 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9657 0.2153 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3303 -0.3044 4.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0965 2.8921 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4583 1.8122 2.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5369 2.2509 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0020 0.5650 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0888 -2.5845 -2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5285 -2.7468 -3.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9324 0.9569 -3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5337 2.5925 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8744 2.0861 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3959 1.0521 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7445 -0.2552 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9035 -1.3333 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2381 -1.9040 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6244 -3.5647 3.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7754 -1.8645 4.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 + 18 1 1 0 + 19 2 2 0 + 2 20 1 0 + 20 3 2 0 + 3 21 1 0 + 21 4 1 0 + 22 4 1 0 + 4 23 1 0 + 25 5 1 0 + 5 26 1 0 + 26 6 2 0 + 6 27 1 0 + 27 7 2 0 + 7 28 1 0 + 7 29 1 0 + 28 8 1 0 + 10 9 1 0 + 11 10 2 0 + 10 34 1 0 + 11 12 1 0 + 17 11 1 0 + 12 13 1 0 + 12 16 2 0 + 13 14 1 0 + 14 15 1 0 + 14 23 1 0 + 17 31 2 0 + 18 19 1 0 + 24 18 2 0 + 21 22 1 0 + 24 25 1 0 + 26 30 1 0 + 29 30 2 0 + 31 32 1 0 + 32 33 1 0 + 32 34 2 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 3 38 1 0 + 4 39 1 1 + 5 40 1 0 + 5 41 1 0 + 6 42 1 0 + 8 43 1 0 + 8 44 1 0 + 8 45 1 0 + 9 46 1 0 + 14 47 1 1 + 15 48 1 0 + 15 49 1 0 + 15 50 1 0 + 19 51 1 0 + 20 52 1 0 + 21 53 1 6 + 23 54 1 0 + 23 55 1 0 + 27 56 1 0 + 29 57 1 0 + 30 58 1 0 + 31 59 1 0 + 33 60 1 0 + 34 61 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjp/6cjp_input_conf_7.sdf b/6cjp/6cjp_input_conf_7.sdf new file mode 100644 index 0000000000000000000000000000000000000000..18677bd14f8860cefee761459bf17e8a588cfcb2 --- /dev/null +++ b/6cjp/6cjp_input_conf_7.sdf @@ -0,0 +1,134 @@ +6cjp_ligand + RDKit 3D + + 61 64 0 0 0 0 0 0 0 0999 V2000 + 0.1214 -2.0094 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6901 -2.2555 -1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6771 -1.4144 -2.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1270 0.8899 -1.4484 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.4279 0.6469 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4895 1.9151 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5575 0.7820 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5791 1.9089 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4546 0.6320 3.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9621 -0.5646 3.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2490 -0.6162 1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0874 0.6403 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3081 0.9405 0.6988 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4711 2.1805 -0.0155 C 0 0 2 0 0 0 0 0 0 0 0 0 + -3.4461 3.0448 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0432 1.2440 1.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7256 -1.8392 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3156 -1.3251 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6571 -1.5785 -1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9850 -2.3842 -1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2776 -0.0217 -2.6478 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.1388 1.1083 -2.4376 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9878 1.8725 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4512 -0.5281 -1.7442 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7137 -0.3691 -1.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8601 0.6895 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8283 1.9619 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8637 0.6876 -0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9360 -0.4407 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6027 -0.4896 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9271 -2.9851 2.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6429 -2.9174 3.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7978 -4.0738 4.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1680 -1.7147 3.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1356 -1.7145 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1893 -3.0762 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6123 -2.7696 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6575 -1.6763 -2.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4562 0.5444 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4181 0.4336 -2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9296 1.6078 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9367 2.8462 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1553 2.5225 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6130 2.4626 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6095 1.6599 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9270 0.4976 4.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5217 2.7246 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4032 2.5326 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6359 3.9980 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0403 3.2530 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7563 -1.1084 -2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4508 -3.3625 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5863 0.0861 -3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2728 2.8024 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1564 1.4426 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2657 2.9340 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4965 -1.3652 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1434 -1.4549 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5156 -3.9478 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2790 -3.8884 5.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7185 -1.6699 4.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 + 18 1 1 0 + 19 2 2 0 + 2 20 1 0 + 20 3 2 0 + 3 21 1 0 + 21 4 1 0 + 22 4 1 0 + 4 23 1 0 + 25 5 1 0 + 5 26 1 0 + 26 6 2 0 + 6 27 1 0 + 27 7 2 0 + 7 28 1 0 + 7 29 1 0 + 28 8 1 0 + 10 9 1 0 + 11 10 2 0 + 10 34 1 0 + 11 12 1 0 + 17 11 1 0 + 12 13 1 0 + 12 16 2 0 + 13 14 1 0 + 14 15 1 0 + 14 23 1 0 + 17 31 2 0 + 18 19 1 0 + 24 18 2 0 + 21 22 1 0 + 24 25 1 0 + 26 30 1 0 + 29 30 2 0 + 31 32 1 0 + 32 33 1 0 + 32 34 2 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 3 38 1 0 + 4 39 1 1 + 5 40 1 0 + 5 41 1 0 + 6 42 1 0 + 8 43 1 0 + 8 44 1 0 + 8 45 1 0 + 9 46 1 0 + 14 47 1 6 + 15 48 1 0 + 15 49 1 0 + 15 50 1 0 + 19 51 1 0 + 20 52 1 0 + 21 53 1 6 + 23 54 1 0 + 23 55 1 0 + 27 56 1 0 + 29 57 1 0 + 30 58 1 0 + 31 59 1 0 + 33 60 1 0 + 34 61 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjp/6cjp_input_conf_8.sdf b/6cjp/6cjp_input_conf_8.sdf new file mode 100644 index 0000000000000000000000000000000000000000..9c43fdbfb2efc061e11588eb876784c34ad9f822 --- /dev/null +++ b/6cjp/6cjp_input_conf_8.sdf @@ -0,0 +1,134 @@ +6cjp_ligand + RDKit 3D + + 61 64 0 0 0 0 0 0 0 0999 V2000 + 0.2301 0.9342 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4694 0.8442 -2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3587 0.5014 -3.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4335 -0.8581 -1.8230 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.9738 -2.1423 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3817 -1.8842 -1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2899 -0.3826 -1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1668 1.0611 -2.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3263 -0.4969 3.7177 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0262 -0.2538 3.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6487 0.2960 2.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6922 0.8293 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6889 -0.0818 1.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8448 0.3600 0.3335 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.9357 0.7022 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6547 1.9426 0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2818 0.4748 1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2613 -0.1719 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6061 -0.1114 -1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0821 0.7945 -3.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4913 0.2109 -2.8909 C 0 0 2 0 0 0 0 0 0 0 0 0 + -5.1931 -1.0405 -3.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2923 -0.7745 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0686 -1.2016 -0.5706 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9463 -1.1637 0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1382 -1.5418 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4520 -1.3099 -2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2957 0.1035 -2.5931 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0471 -0.0314 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9769 -0.6064 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6614 0.1693 2.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2652 -0.3481 4.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2372 -0.6305 4.9623 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0743 -0.5752 4.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3297 1.8060 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2572 1.3092 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6767 1.7272 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6243 0.4929 -4.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5334 -1.4433 -1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5811 -3.0353 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3040 -2.4653 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7332 -2.5916 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6216 1.9657 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7067 0.6335 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9082 1.3465 -2.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8626 -0.5421 2.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6270 1.2531 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6003 1.5080 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1657 -0.1554 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8544 1.0248 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4300 -0.9512 -2.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4043 0.9940 -4.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1058 1.0850 -2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3356 -0.6119 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2479 -1.7387 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6294 -1.5833 -3.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6661 0.6887 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7942 -0.3136 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7251 0.3155 2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8239 -1.0656 5.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3966 -0.9857 5.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 + 18 1 1 0 + 19 2 2 0 + 2 20 1 0 + 20 3 2 0 + 3 21 1 0 + 21 4 1 0 + 22 4 1 0 + 4 23 1 0 + 25 5 1 0 + 5 26 1 0 + 26 6 2 0 + 6 27 1 0 + 27 7 2 0 + 7 28 1 0 + 7 29 1 0 + 28 8 1 0 + 10 9 1 0 + 11 10 2 0 + 10 34 1 0 + 11 12 1 0 + 17 11 1 0 + 12 13 1 0 + 12 16 2 0 + 13 14 1 0 + 14 15 1 0 + 14 23 1 0 + 17 31 2 0 + 18 19 1 0 + 24 18 2 0 + 21 22 1 0 + 24 25 1 0 + 26 30 1 0 + 29 30 2 0 + 31 32 1 0 + 32 33 1 0 + 32 34 2 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 3 38 1 0 + 4 39 1 1 + 5 40 1 0 + 5 41 1 0 + 6 42 1 0 + 8 43 1 0 + 8 44 1 0 + 8 45 1 0 + 9 46 1 0 + 14 47 1 6 + 15 48 1 0 + 15 49 1 0 + 15 50 1 0 + 19 51 1 0 + 20 52 1 0 + 21 53 1 1 + 23 54 1 0 + 23 55 1 0 + 27 56 1 0 + 29 57 1 0 + 30 58 1 0 + 31 59 1 0 + 33 60 1 0 + 34 61 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjp/6cjp_input_conf_9.sdf b/6cjp/6cjp_input_conf_9.sdf new file mode 100644 index 0000000000000000000000000000000000000000..bed0554be55bdee89228d28f842a3d1674673a24 --- /dev/null +++ b/6cjp/6cjp_input_conf_9.sdf @@ -0,0 +1,134 @@ +6cjp_ligand + RDKit 3D + + 61 64 0 0 0 0 0 0 0 0999 V2000 + -0.4881 -0.9755 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1389 0.0295 -3.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5929 0.4795 -3.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9673 -1.3826 -1.5084 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.9734 -0.0579 -2.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3727 -1.7496 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2425 -1.0925 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5664 -2.6266 1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7984 2.2364 3.4321 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9029 1.4458 2.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2698 0.6036 1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7212 0.5542 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1140 -0.6878 1.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5353 -0.9495 0.9941 C 0 0 2 0 0 0 0 0 0 0 0 0 + -4.8790 -1.5478 2.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4522 1.5218 1.5181 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2652 -0.1328 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4261 -0.1678 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7170 0.3722 -2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3818 0.4673 -3.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9751 0.0890 -1.8933 C 0 0 2 0 0 0 0 0 0 0 0 0 + -6.1880 -0.6421 -1.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8292 -1.9575 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6617 0.0767 -2.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7744 -0.4967 -1.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1226 -0.4104 -1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4230 -2.0889 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3063 -1.2878 1.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9948 0.2426 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9431 0.5854 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0657 -0.0325 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3925 0.7845 2.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6792 0.8894 2.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4162 1.5257 3.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4322 -1.5222 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2577 -1.7799 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4988 -0.5709 -3.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4254 0.8261 -3.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7536 -2.1232 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9350 1.0246 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0851 -0.5703 -3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7407 -2.5383 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4433 -2.6107 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8059 -3.2648 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7245 -3.0337 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6327 2.2918 2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1199 -0.0326 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3038 -2.4621 2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9446 -1.7789 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6192 -0.8495 3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2904 0.9973 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3105 0.7689 -4.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7332 0.8402 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7607 -2.4972 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0276 -2.7072 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5773 -3.1388 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6321 1.0236 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7741 1.6348 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8545 -0.5959 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2648 0.4214 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6770 2.1728 4.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 17 1 0 + 18 1 1 0 + 19 2 2 0 + 2 20 1 0 + 20 3 2 0 + 3 21 1 0 + 21 4 1 0 + 22 4 1 0 + 4 23 1 0 + 25 5 1 0 + 5 26 1 0 + 26 6 2 0 + 6 27 1 0 + 27 7 2 0 + 7 28 1 0 + 7 29 1 0 + 28 8 1 0 + 10 9 1 0 + 11 10 2 0 + 10 34 1 0 + 11 12 1 0 + 17 11 1 0 + 12 13 1 0 + 12 16 2 0 + 13 14 1 0 + 14 15 1 0 + 14 23 1 0 + 17 31 2 0 + 18 19 1 0 + 24 18 2 0 + 21 22 1 0 + 24 25 1 0 + 26 30 1 0 + 29 30 2 0 + 31 32 1 0 + 32 33 1 0 + 32 34 2 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 3 38 1 0 + 4 39 1 6 + 5 40 1 0 + 5 41 1 0 + 6 42 1 0 + 8 43 1 0 + 8 44 1 0 + 8 45 1 0 + 9 46 1 0 + 14 47 1 6 + 15 48 1 0 + 15 49 1 0 + 15 50 1 0 + 19 51 1 0 + 20 52 1 0 + 21 53 1 1 + 23 54 1 0 + 23 55 1 0 + 27 56 1 0 + 29 57 1 0 + 30 58 1 0 + 31 59 1 0 + 33 60 1 0 + 34 61 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjr/6cjr_input_conf_0.sdf b/6cjr/6cjr_input_conf_0.sdf new file mode 100644 index 0000000000000000000000000000000000000000..33be308b4d6997d90c4bec2796dc17d8a31b100d --- /dev/null +++ b/6cjr/6cjr_input_conf_0.sdf @@ -0,0 +1,132 @@ +6cjr_ligand + RDKit 3D + + 60 63 0 0 0 0 0 0 0 0999 V2000 + 3.2189 -1.5036 0.5854 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7283 -0.5883 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4691 -0.4835 -2.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5181 -0.0885 -4.7457 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8494 0.1214 -2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3921 -1.6491 -3.3623 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0282 -0.8688 -0.7246 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6397 0.3421 0.1935 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6157 0.0853 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6774 -0.2590 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3686 0.1062 1.5067 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9950 -2.8083 1.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6627 -1.5494 2.3865 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.0147 -0.2527 1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5169 -0.4325 1.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5162 0.2970 2.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5348 0.7019 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9456 0.7877 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7543 1.3411 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5904 3.5003 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1883 -0.1510 -3.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9892 1.2634 4.2985 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4254 0.9826 2.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5700 -0.8310 3.9918 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4703 -0.2996 4.2417 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5901 -1.5946 3.8097 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5295 -0.8032 -3.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3566 -2.5411 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6415 1.2811 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9429 2.0687 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9282 1.0252 1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8209 2.1812 -2.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6387 0.1074 3.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3145 -2.0502 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3113 -0.2412 -5.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0940 0.8306 -4.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8183 0.3200 -2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5589 -1.3416 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8703 -0.2684 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7450 -3.6051 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2340 -3.1860 2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7263 -1.5233 2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4929 0.0608 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1728 0.5463 2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0445 -0.7320 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0778 0.5331 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6152 1.9479 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1342 0.3833 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0386 3.5057 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9745 4.0191 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5010 4.0925 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0254 -0.1404 -4.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0965 -2.3722 4.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1318 -2.2009 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9589 -3.4738 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9841 1.9367 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9043 0.4109 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0754 1.1918 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7581 2.7059 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3048 2.7299 -2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 15 1 0 + 1 28 1 0 + 2 3 2 0 + 2 7 1 0 + 10 2 1 0 + 21 3 1 0 + 3 27 1 0 + 27 4 1 0 + 9 5 1 0 + 5 21 2 0 + 27 6 2 0 + 8 9 1 0 + 8 11 1 0 + 18 8 1 0 + 9 10 2 0 + 16 11 2 0 + 12 13 1 0 + 28 12 1 0 + 14 13 1 0 + 13 26 1 0 + 15 14 1 0 + 17 16 1 0 + 16 33 1 0 + 17 18 2 0 + 31 17 1 0 + 18 29 1 0 + 19 30 1 0 + 19 31 1 0 + 30 20 1 0 + 33 22 1 0 + 31 23 2 0 + 33 24 1 0 + 33 25 1 0 + 29 30 1 0 + 30 32 1 0 + 1 34 1 1 + 4 35 1 0 + 4 36 1 0 + 5 37 1 0 + 7 38 1 0 + 10 39 1 0 + 12 40 1 0 + 12 41 1 0 + 13 42 1 1 + 14 43 1 0 + 14 44 1 0 + 15 45 1 0 + 15 46 1 0 + 19 47 1 0 + 19 48 1 0 + 20 49 1 0 + 20 50 1 0 + 20 51 1 0 + 21 52 1 0 + 26 53 1 0 + 28 54 1 0 + 28 55 1 0 + 29 56 1 0 + 29 57 1 0 + 32 58 1 0 + 32 59 1 0 + 32 60 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjr/6cjr_input_conf_1.sdf b/6cjr/6cjr_input_conf_1.sdf new file mode 100644 index 0000000000000000000000000000000000000000..123d96636af3fee6f1e02e71d8e019cf84985362 --- /dev/null +++ b/6cjr/6cjr_input_conf_1.sdf @@ -0,0 +1,132 @@ +6cjr_ligand + RDKit 3D + + 60 63 0 0 0 0 0 0 0 0999 V2000 + 4.0315 -0.4132 -0.7008 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5029 -0.6018 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3582 -1.6401 -1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6578 -1.7840 -3.8590 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0539 -1.6952 -1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0998 -3.1954 -2.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6645 0.1154 -0.5792 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1343 -0.1964 0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9500 -0.6749 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3089 -0.1175 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3169 -0.3136 -0.6145 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1243 1.3001 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4033 0.1950 1.8876 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.3920 -0.9456 1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3076 -1.4992 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2247 0.3552 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6511 0.7603 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3265 0.3727 1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3583 1.4859 3.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4843 2.9590 2.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0959 -2.1831 -2.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9930 1.8657 -0.3711 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3932 1.8094 2.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5312 -0.0531 0.5427 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9113 0.0337 -1.5427 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7190 -0.2971 1.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4631 -2.2580 -2.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0246 0.7561 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3876 0.4518 2.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8354 1.5658 3.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2355 1.4062 2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0651 1.3747 4.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6571 0.5498 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1938 -0.8084 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1784 -0.9681 -4.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4316 -2.1670 -4.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0184 -2.1333 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5486 0.6295 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3811 0.7678 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9283 2.0461 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1965 1.8199 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3807 0.6135 2.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6739 -1.7630 2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4033 -0.5947 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2557 -1.9951 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5369 -2.2794 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5782 0.5925 4.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6763 2.3596 4.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4119 3.0386 2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0224 3.1787 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7359 3.7473 3.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0106 -2.9916 -2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8641 -1.0697 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7464 1.5723 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0175 0.4131 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4073 -0.5212 2.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3503 0.6295 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2614 0.3869 5.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0165 1.4597 4.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3578 2.1239 5.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 15 1 0 + 1 28 1 0 + 2 3 2 0 + 2 7 1 0 + 10 2 1 0 + 21 3 1 0 + 3 27 1 0 + 27 4 1 0 + 9 5 1 0 + 5 21 2 0 + 27 6 2 0 + 8 9 1 0 + 8 11 1 0 + 18 8 1 0 + 9 10 2 0 + 16 11 2 0 + 12 13 1 0 + 28 12 1 0 + 14 13 1 0 + 13 26 1 0 + 15 14 1 0 + 17 16 1 0 + 16 33 1 0 + 17 18 2 0 + 31 17 1 0 + 18 29 1 0 + 19 30 1 0 + 19 31 1 0 + 30 20 1 0 + 33 22 1 0 + 31 23 2 0 + 33 24 1 0 + 33 25 1 0 + 29 30 1 0 + 30 32 1 0 + 1 34 1 6 + 4 35 1 0 + 4 36 1 0 + 5 37 1 0 + 7 38 1 0 + 10 39 1 0 + 12 40 1 0 + 12 41 1 0 + 13 42 1 1 + 14 43 1 0 + 14 44 1 0 + 15 45 1 0 + 15 46 1 0 + 19 47 1 0 + 19 48 1 0 + 20 49 1 0 + 20 50 1 0 + 20 51 1 0 + 21 52 1 0 + 26 53 1 0 + 28 54 1 0 + 28 55 1 0 + 29 56 1 0 + 29 57 1 0 + 32 58 1 0 + 32 59 1 0 + 32 60 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjr/6cjr_input_conf_2.sdf b/6cjr/6cjr_input_conf_2.sdf new file mode 100644 index 0000000000000000000000000000000000000000..08076d60acaba1c4b52dccb90b0fcb6d04c39f26 --- /dev/null +++ b/6cjr/6cjr_input_conf_2.sdf @@ -0,0 +1,132 @@ +6cjr_ligand + RDKit 3D + + 60 63 0 0 0 0 0 0 0 0999 V2000 + 3.0315 -1.8374 0.4324 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.2980 -1.1116 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6265 -0.3008 -2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3229 -1.7950 -3.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3702 1.0252 -1.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2864 0.3752 -3.8613 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1628 -2.1455 -0.7354 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9367 0.5395 -0.1347 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7271 0.2268 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1194 -0.8314 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8229 1.3870 -0.7274 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2427 -2.5618 1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6632 -1.0995 1.5881 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.4476 -0.1815 1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4716 -0.3664 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8899 1.4641 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6658 0.7022 1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4108 0.1387 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9274 -0.4625 3.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9187 -1.5457 4.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7926 0.7661 -2.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2978 3.2909 0.6595 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5535 1.0812 2.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2434 1.5283 -0.2331 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0464 2.8687 -1.4596 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5039 -0.9661 2.7293 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8145 -0.5231 -3.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2664 -2.7607 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7332 -0.6870 2.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3751 -0.4386 3.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4757 0.5161 2.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8978 0.9104 4.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1134 2.2823 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4773 -2.1089 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1238 -2.3887 -2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2318 -1.8846 -3.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0030 1.8491 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5810 -2.9514 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1347 -1.5020 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7868 -2.8990 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1310 -3.1908 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2480 -0.8087 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7737 0.8645 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9324 -0.3791 2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5981 0.2774 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9441 -0.0201 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2859 -1.4620 3.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3729 -0.2238 4.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8240 -1.5784 4.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3195 -1.3772 5.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2610 -2.5313 4.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0318 1.3787 -3.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7416 -0.0282 2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9511 -3.8137 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7987 -2.5579 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6629 -0.4545 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8463 -1.7444 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2017 1.7589 3.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3139 1.0733 5.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8073 0.9392 4.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 15 1 0 + 1 28 1 0 + 2 3 2 0 + 2 7 1 0 + 10 2 1 0 + 21 3 1 0 + 3 27 1 0 + 27 4 1 0 + 9 5 1 0 + 5 21 2 0 + 27 6 2 0 + 8 9 1 0 + 8 11 1 0 + 18 8 1 0 + 9 10 2 0 + 16 11 2 0 + 12 13 1 0 + 28 12 1 0 + 14 13 1 0 + 13 26 1 0 + 15 14 1 0 + 17 16 1 0 + 16 33 1 0 + 17 18 2 0 + 31 17 1 0 + 18 29 1 0 + 19 30 1 0 + 19 31 1 0 + 30 20 1 0 + 33 22 1 0 + 31 23 2 0 + 33 24 1 0 + 33 25 1 0 + 29 30 1 0 + 30 32 1 0 + 1 34 1 1 + 4 35 1 0 + 4 36 1 0 + 5 37 1 0 + 7 38 1 0 + 10 39 1 0 + 12 40 1 0 + 12 41 1 0 + 13 42 1 6 + 14 43 1 0 + 14 44 1 0 + 15 45 1 0 + 15 46 1 0 + 19 47 1 0 + 19 48 1 0 + 20 49 1 0 + 20 50 1 0 + 20 51 1 0 + 21 52 1 0 + 26 53 1 0 + 28 54 1 0 + 28 55 1 0 + 29 56 1 0 + 29 57 1 0 + 32 58 1 0 + 32 59 1 0 + 32 60 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjr/6cjr_input_conf_3.sdf b/6cjr/6cjr_input_conf_3.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c418f3d1b7eb2bc1b44dd95314fc83eebc8eba77 --- /dev/null +++ b/6cjr/6cjr_input_conf_3.sdf @@ -0,0 +1,132 @@ +6cjr_ligand + RDKit 3D + + 60 63 0 0 0 0 0 0 0 0999 V2000 + 3.7103 -1.3749 -0.1218 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.9861 0.2733 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8783 0.3483 -2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2084 0.8734 -2.4979 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5419 0.6199 -1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9628 -0.1307 -4.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1994 0.0088 0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6054 0.6697 0.3858 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4640 0.5549 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8063 0.3867 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4006 0.6713 1.7345 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2612 -1.9299 1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7140 -3.3565 1.9436 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.5662 -3.6487 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8047 -2.3827 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5896 0.9332 2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5862 1.0448 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9599 0.8056 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7594 1.4608 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9146 0.9203 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6186 0.5073 -2.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2269 2.3048 4.1413 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5453 1.4916 2.5156 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6658 0.1606 4.2801 F 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6203 0.8759 4.4887 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7747 -4.2735 1.6825 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0450 0.3333 -2.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1676 -1.4139 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6675 0.7430 -1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2055 0.5515 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0027 1.3183 1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5263 -0.9267 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7773 1.0687 3.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7405 -1.6388 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3182 0.9533 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0376 0.7273 -3.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4647 0.7744 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1002 0.2296 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8904 0.3279 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6874 -1.2614 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3037 -1.8943 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3893 -3.5212 2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8867 -4.3776 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9444 -4.1244 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3912 -1.9440 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9454 -2.6317 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6932 2.5170 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8162 1.2342 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0014 0.8170 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7050 1.9568 -2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5851 0.2749 -3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5425 0.5658 -3.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4325 -5.1722 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6357 -0.4228 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7567 -2.0779 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4797 1.6841 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2895 -0.0872 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6061 -1.0767 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1899 -1.5846 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0418 -1.2675 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 15 1 0 + 1 28 1 0 + 2 3 2 0 + 2 7 1 0 + 10 2 1 0 + 21 3 1 0 + 3 27 1 0 + 27 4 1 0 + 9 5 1 0 + 5 21 2 0 + 27 6 2 0 + 8 9 1 0 + 8 11 1 0 + 18 8 1 0 + 9 10 2 0 + 16 11 2 0 + 12 13 1 0 + 28 12 1 0 + 14 13 1 0 + 13 26 1 0 + 15 14 1 0 + 17 16 1 0 + 16 33 1 0 + 17 18 2 0 + 31 17 1 0 + 18 29 1 0 + 19 30 1 0 + 19 31 1 0 + 30 20 1 0 + 33 22 1 0 + 31 23 2 0 + 33 24 1 0 + 33 25 1 0 + 29 30 1 0 + 30 32 1 0 + 1 34 1 6 + 4 35 1 0 + 4 36 1 0 + 5 37 1 0 + 7 38 1 0 + 10 39 1 0 + 12 40 1 0 + 12 41 1 0 + 13 42 1 1 + 14 43 1 0 + 14 44 1 0 + 15 45 1 0 + 15 46 1 0 + 19 47 1 0 + 19 48 1 0 + 20 49 1 0 + 20 50 1 0 + 20 51 1 0 + 21 52 1 0 + 26 53 1 0 + 28 54 1 0 + 28 55 1 0 + 29 56 1 0 + 29 57 1 0 + 32 58 1 0 + 32 59 1 0 + 32 60 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjr/6cjr_input_conf_4.sdf b/6cjr/6cjr_input_conf_4.sdf new file mode 100644 index 0000000000000000000000000000000000000000..5af2dc7d36c9f37ebda0f71aa1531b568a10ebda --- /dev/null +++ b/6cjr/6cjr_input_conf_4.sdf @@ -0,0 +1,132 @@ +6cjr_ligand + RDKit 3D + + 60 63 0 0 0 0 0 0 0 0999 V2000 + 3.3026 0.2476 -0.2533 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4810 -1.1012 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1674 -2.2086 -2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8227 -3.4540 -4.1717 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1273 -2.1842 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4092 -2.8206 -2.6993 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7625 -0.5224 -1.3778 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9285 -0.4701 0.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8666 -1.0384 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4353 -0.5248 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0071 -1.2579 0.4324 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6366 -0.1927 1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8847 1.3090 1.8227 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.2544 1.7483 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6391 0.8631 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8063 -0.5407 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2925 0.7590 1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1054 0.7986 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1189 3.2332 1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0375 4.4535 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1226 -2.7600 -2.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3069 -2.3848 1.4972 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8581 1.8285 2.7683 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1749 -0.3921 1.3763 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1006 -1.0202 3.1799 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6938 1.9833 2.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2228 -2.8506 -3.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4920 -0.6442 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3101 2.0489 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5975 3.0856 1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8348 1.9066 2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8750 2.6695 2.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0894 -1.0787 1.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6320 1.0823 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5673 -3.7524 -4.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9257 -3.2557 -4.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1182 -2.6374 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4441 -1.2079 -1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6837 0.2929 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5550 -0.7267 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3951 -0.4844 2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6777 1.5947 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3439 1.7231 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9405 2.7860 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5157 1.4506 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3461 0.0608 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2930 3.8661 2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6068 3.7138 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5206 4.8067 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0400 4.3966 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1999 5.2123 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3548 -3.6541 -2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9140 2.9272 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6693 -1.6890 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5569 -0.6493 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2351 1.8910 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6005 2.4688 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0290 3.4135 3.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2306 1.7073 3.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2056 2.5796 2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 15 1 0 + 1 28 1 0 + 2 3 2 0 + 2 7 1 0 + 10 2 1 0 + 21 3 1 0 + 3 27 1 0 + 27 4 1 0 + 9 5 1 0 + 5 21 2 0 + 27 6 2 0 + 8 9 1 0 + 8 11 1 0 + 18 8 1 0 + 9 10 2 0 + 16 11 2 0 + 12 13 1 0 + 28 12 1 0 + 14 13 1 0 + 13 26 1 0 + 15 14 1 0 + 17 16 1 0 + 16 33 1 0 + 17 18 2 0 + 31 17 1 0 + 18 29 1 0 + 19 30 1 0 + 19 31 1 0 + 30 20 1 0 + 33 22 1 0 + 31 23 2 0 + 33 24 1 0 + 33 25 1 0 + 29 30 1 0 + 30 32 1 0 + 1 34 1 1 + 4 35 1 0 + 4 36 1 0 + 5 37 1 0 + 7 38 1 0 + 10 39 1 0 + 12 40 1 0 + 12 41 1 0 + 13 42 1 1 + 14 43 1 0 + 14 44 1 0 + 15 45 1 0 + 15 46 1 0 + 19 47 1 0 + 19 48 1 0 + 20 49 1 0 + 20 50 1 0 + 20 51 1 0 + 21 52 1 0 + 26 53 1 0 + 28 54 1 0 + 28 55 1 0 + 29 56 1 0 + 29 57 1 0 + 32 58 1 0 + 32 59 1 0 + 32 60 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjr/6cjr_input_conf_5.sdf b/6cjr/6cjr_input_conf_5.sdf new file mode 100644 index 0000000000000000000000000000000000000000..fea798d3e45554883958fbf3f0163b966a13168c --- /dev/null +++ b/6cjr/6cjr_input_conf_5.sdf @@ -0,0 +1,132 @@ +6cjr_ligand + RDKit 3D + + 60 63 0 0 0 0 0 0 0 0999 V2000 + 3.2533 -2.0125 -0.7703 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5111 -0.2722 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2087 0.9197 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5019 1.6212 -1.5001 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4661 2.2036 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4683 0.3975 -3.0999 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9400 -1.5690 -1.2865 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5817 1.1563 0.7111 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2851 1.0370 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2593 -0.1923 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9348 2.3422 1.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6513 -2.5187 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9479 -3.9195 0.7488 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.8322 -3.9821 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4904 -3.4480 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1585 2.1666 1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6291 0.8727 1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6361 0.2603 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0588 -1.2001 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9280 -0.7741 -1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7017 2.1499 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2394 2.8613 3.8108 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7715 0.8074 2.4522 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1626 4.3859 2.6949 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0438 3.6158 1.9183 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2673 -4.2782 1.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4252 0.9502 -2.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3174 -1.9789 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7695 -1.0848 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2683 -1.4998 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8965 0.2360 1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3355 -3.0118 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8988 3.2469 2.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0564 -1.3911 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3523 1.6253 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5925 1.8172 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0858 3.1792 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0075 -1.5502 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2390 -1.1306 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4613 -1.8354 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6376 -2.5310 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2506 -4.6351 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9729 -5.0141 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6492 -3.4069 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6856 -4.1070 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4619 -3.4805 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7211 -1.8516 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1301 -1.3911 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9675 0.3075 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9553 -1.1227 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3788 -0.9723 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2272 3.0757 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4225 -5.1959 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4964 -2.5730 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1925 -0.9578 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3177 -1.0991 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2426 -1.8181 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7382 -3.2766 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3717 -3.3244 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9620 -3.5964 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 15 1 0 + 1 28 1 0 + 2 3 2 0 + 2 7 1 0 + 10 2 1 0 + 21 3 1 0 + 3 27 1 0 + 27 4 1 0 + 9 5 1 0 + 5 21 2 0 + 27 6 2 0 + 8 9 1 0 + 8 11 1 0 + 18 8 1 0 + 9 10 2 0 + 16 11 2 0 + 12 13 1 0 + 28 12 1 0 + 14 13 1 0 + 13 26 1 0 + 15 14 1 0 + 17 16 1 0 + 16 33 1 0 + 17 18 2 0 + 31 17 1 0 + 18 29 1 0 + 19 30 1 0 + 19 31 1 0 + 30 20 1 0 + 33 22 1 0 + 31 23 2 0 + 33 24 1 0 + 33 25 1 0 + 29 30 1 0 + 30 32 1 0 + 1 34 1 6 + 4 35 1 0 + 4 36 1 0 + 5 37 1 0 + 7 38 1 0 + 10 39 1 0 + 12 40 1 0 + 12 41 1 0 + 13 42 1 1 + 14 43 1 0 + 14 44 1 0 + 15 45 1 0 + 15 46 1 0 + 19 47 1 0 + 19 48 1 0 + 20 49 1 0 + 20 50 1 0 + 20 51 1 0 + 21 52 1 0 + 26 53 1 0 + 28 54 1 0 + 28 55 1 0 + 29 56 1 0 + 29 57 1 0 + 32 58 1 0 + 32 59 1 0 + 32 60 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjr/6cjr_input_conf_6.sdf b/6cjr/6cjr_input_conf_6.sdf new file mode 100644 index 0000000000000000000000000000000000000000..301aedd8255d031c6305227bfcac3d226984857d --- /dev/null +++ b/6cjr/6cjr_input_conf_6.sdf @@ -0,0 +1,132 @@ +6cjr_ligand + RDKit 3D + + 60 63 0 0 0 0 0 0 0 0999 V2000 + 3.9411 -0.4849 -0.0943 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.4756 -0.8072 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4250 -2.1211 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6386 -2.4502 -2.8930 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9206 -2.3191 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2341 -3.6311 -1.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5955 0.0454 -0.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1857 -0.4226 0.5992 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9423 -0.9793 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2487 -0.2459 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2580 -1.2584 0.7049 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6269 0.9948 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5851 1.0096 -0.1150 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.0698 0.2049 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5513 0.2081 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3183 -0.4866 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9204 0.8591 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5492 0.8757 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9420 3.3715 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7581 4.6006 1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2483 -2.8775 -0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.2101 -0.7647 2.4155 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8825 2.0121 1.6657 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7852 -2.3820 1.0235 F 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5710 -0.4929 0.2680 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8510 0.4994 -0.5265 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5213 -2.7862 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7996 -0.2866 -1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7004 2.0995 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4533 3.2964 1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6879 2.0568 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3703 3.1788 3.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7123 -1.0279 1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9106 -1.5478 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9858 -1.8351 -3.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2967 -2.9871 -3.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8183 -2.9387 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4209 0.8868 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2673 0.7839 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1790 1.1105 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9371 1.8480 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7574 2.0465 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4395 -0.8277 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4841 0.6295 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1971 1.2454 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2222 -0.3105 2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0161 3.6492 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4648 4.1416 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2102 5.4665 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6921 4.5867 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8401 4.7592 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2303 -3.9025 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7471 -0.4491 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4731 -1.1441 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1818 -0.2710 -2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3900 2.3703 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8003 1.9002 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8378 2.2605 3.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8683 4.0196 3.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3313 3.1694 3.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 15 1 0 + 1 28 1 0 + 2 3 2 0 + 2 7 1 0 + 10 2 1 0 + 21 3 1 0 + 3 27 1 0 + 27 4 1 0 + 9 5 1 0 + 5 21 2 0 + 27 6 2 0 + 8 9 1 0 + 8 11 1 0 + 18 8 1 0 + 9 10 2 0 + 16 11 2 0 + 12 13 1 0 + 28 12 1 0 + 14 13 1 0 + 13 26 1 0 + 15 14 1 0 + 17 16 1 0 + 16 33 1 0 + 17 18 2 0 + 31 17 1 0 + 18 29 1 0 + 19 30 1 0 + 19 31 1 0 + 30 20 1 0 + 33 22 1 0 + 31 23 2 0 + 33 24 1 0 + 33 25 1 0 + 29 30 1 0 + 30 32 1 0 + 1 34 1 1 + 4 35 1 0 + 4 36 1 0 + 5 37 1 0 + 7 38 1 0 + 10 39 1 0 + 12 40 1 0 + 12 41 1 0 + 13 42 1 1 + 14 43 1 0 + 14 44 1 0 + 15 45 1 0 + 15 46 1 0 + 19 47 1 0 + 19 48 1 0 + 20 49 1 0 + 20 50 1 0 + 20 51 1 0 + 21 52 1 0 + 26 53 1 0 + 28 54 1 0 + 28 55 1 0 + 29 56 1 0 + 29 57 1 0 + 32 58 1 0 + 32 59 1 0 + 32 60 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjr/6cjr_input_conf_7.sdf b/6cjr/6cjr_input_conf_7.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b1d9c9c36d7f63e42e31bef114c9644f5344b653 --- /dev/null +++ b/6cjr/6cjr_input_conf_7.sdf @@ -0,0 +1,132 @@ +6cjr_ligand + RDKit 3D + + 60 63 0 0 0 0 0 0 0 0999 V2000 + 3.4599 -0.3558 1.0139 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.8227 -0.4179 -0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6154 -0.4990 -2.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4635 -1.4427 -4.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7441 0.0592 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9172 -0.5323 -2.9201 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0636 -0.7728 -0.3351 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6560 0.4312 0.2696 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5809 0.1329 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7016 -0.1253 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3941 0.4219 1.6089 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1296 -2.3913 2.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0622 -2.6973 1.2865 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.7788 -1.4344 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9822 -0.1496 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5648 0.6209 2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5943 0.7956 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9920 0.7478 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8404 1.0316 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9444 3.1821 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3469 -0.2450 -2.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5189 0.4442 4.3889 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5121 1.1699 2.5800 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1476 1.8747 4.1784 F 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5590 -0.2811 4.2074 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0267 -3.6708 1.6803 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7543 -0.8031 -3.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0248 -1.4120 2.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6985 1.0024 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0990 1.6597 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0090 1.0365 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9517 1.4452 -2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6984 0.6633 3.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9973 0.6097 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6264 -2.0062 -4.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2759 -1.7549 -4.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6907 0.2157 -2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8069 -0.6333 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8284 -0.1063 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6933 -3.3142 2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7140 -1.9684 3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4881 -3.1371 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7670 -1.3364 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9778 -1.5516 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2566 0.2496 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2845 0.6110 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0926 -0.0146 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7786 1.5640 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3470 3.4154 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9250 3.6615 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4544 3.6522 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1976 -0.2625 -3.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5049 -3.3273 2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1670 -1.9865 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6821 -0.9018 2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8189 0.0507 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1094 1.6668 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9362 1.9140 -2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1158 0.3776 -2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4611 1.8744 -3.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 15 1 0 + 1 28 1 0 + 2 3 2 0 + 2 7 1 0 + 10 2 1 0 + 21 3 1 0 + 3 27 1 0 + 27 4 1 0 + 9 5 1 0 + 5 21 2 0 + 27 6 2 0 + 8 9 1 0 + 8 11 1 0 + 18 8 1 0 + 9 10 2 0 + 16 11 2 0 + 12 13 1 0 + 28 12 1 0 + 14 13 1 0 + 13 26 1 0 + 15 14 1 0 + 17 16 1 0 + 16 33 1 0 + 17 18 2 0 + 31 17 1 0 + 18 29 1 0 + 19 30 1 0 + 19 31 1 0 + 30 20 1 0 + 33 22 1 0 + 31 23 2 0 + 33 24 1 0 + 33 25 1 0 + 29 30 1 0 + 30 32 1 0 + 1 34 1 1 + 4 35 1 0 + 4 36 1 0 + 5 37 1 0 + 7 38 1 0 + 10 39 1 0 + 12 40 1 0 + 12 41 1 0 + 13 42 1 6 + 14 43 1 0 + 14 44 1 0 + 15 45 1 0 + 15 46 1 0 + 19 47 1 0 + 19 48 1 0 + 20 49 1 0 + 20 50 1 0 + 20 51 1 0 + 21 52 1 0 + 26 53 1 0 + 28 54 1 0 + 28 55 1 0 + 29 56 1 0 + 29 57 1 0 + 32 58 1 0 + 32 59 1 0 + 32 60 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjr/6cjr_input_conf_8.sdf b/6cjr/6cjr_input_conf_8.sdf new file mode 100644 index 0000000000000000000000000000000000000000..8520b26ca394ee9aba4396af645dbcc50e212298 --- /dev/null +++ b/6cjr/6cjr_input_conf_8.sdf @@ -0,0 +1,132 @@ +6cjr_ligand + RDKit 3D + + 60 63 0 0 0 0 0 0 0 0999 V2000 + 3.9330 -1.5913 -0.1333 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.5139 -1.1347 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5309 -0.7696 -1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5464 -2.4515 -3.3496 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6508 0.3017 -1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4338 -0.3493 -3.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4985 -1.8733 0.0685 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8530 0.2357 0.3878 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7251 -0.0641 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3512 -0.7939 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8777 -0.2779 1.6544 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8164 -0.1810 1.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0733 -1.0457 1.9558 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.1322 -2.2152 0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7346 -2.6954 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0882 0.0180 2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8199 0.8004 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0000 0.9817 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6782 2.0054 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1870 3.1832 -2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4711 -0.0479 -2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6870 0.5983 4.3911 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8179 1.2987 2.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6634 -1.3019 4.1084 F 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7313 -1.0954 3.4730 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2388 -0.2412 1.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5956 -1.1567 -2.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3077 -0.1762 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3460 1.8274 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5805 2.7472 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1467 1.3716 1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1391 4.0195 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5416 -0.4382 3.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2014 -1.6685 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8907 -3.1188 -2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2961 -2.7843 -3.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4390 0.8255 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2838 -1.9224 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2957 -1.0985 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0236 -0.5747 2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0151 0.8482 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1070 -1.4296 2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6816 -1.9311 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7006 -3.0404 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2160 -3.0214 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8009 -3.5837 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4911 2.6930 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1125 1.1921 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0511 3.8426 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4514 3.7229 -2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5244 2.3105 -2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5123 0.2230 -3.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2119 0.1576 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4683 0.5230 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1032 0.2179 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4948 2.4571 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5789 1.1678 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9985 4.6677 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4249 4.6038 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6583 3.7861 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 15 1 0 + 1 28 1 0 + 2 3 2 0 + 2 7 1 0 + 10 2 1 0 + 21 3 1 0 + 3 27 1 0 + 27 4 1 0 + 9 5 1 0 + 5 21 2 0 + 27 6 2 0 + 8 9 1 0 + 8 11 1 0 + 18 8 1 0 + 9 10 2 0 + 16 11 2 0 + 12 13 1 0 + 28 12 1 0 + 14 13 1 0 + 13 26 1 0 + 15 14 1 0 + 17 16 1 0 + 16 33 1 0 + 17 18 2 0 + 31 17 1 0 + 18 29 1 0 + 19 30 1 0 + 19 31 1 0 + 30 20 1 0 + 33 22 1 0 + 31 23 2 0 + 33 24 1 0 + 33 25 1 0 + 29 30 1 0 + 30 32 1 0 + 1 34 1 6 + 4 35 1 0 + 4 36 1 0 + 5 37 1 0 + 7 38 1 0 + 10 39 1 0 + 12 40 1 0 + 12 41 1 0 + 13 42 1 1 + 14 43 1 0 + 14 44 1 0 + 15 45 1 0 + 15 46 1 0 + 19 47 1 0 + 19 48 1 0 + 20 49 1 0 + 20 50 1 0 + 20 51 1 0 + 21 52 1 0 + 26 53 1 0 + 28 54 1 0 + 28 55 1 0 + 29 56 1 0 + 29 57 1 0 + 32 58 1 0 + 32 59 1 0 + 32 60 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjr/6cjr_input_conf_9.sdf b/6cjr/6cjr_input_conf_9.sdf new file mode 100644 index 0000000000000000000000000000000000000000..b41ce89d7e86a970ead5f1566eb70374dd5a7c9c --- /dev/null +++ b/6cjr/6cjr_input_conf_9.sdf @@ -0,0 +1,132 @@ +6cjr_ligand + RDKit 3D + + 60 63 0 0 0 0 0 0 0 0999 V2000 + 3.8367 0.4645 -0.8633 C 0 0 2 0 0 0 0 0 0 0 0 0 + 1.7041 -0.4328 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8815 -1.8272 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7720 -2.8014 1.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4761 -2.1811 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6448 -2.9146 -0.8084 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6725 0.5519 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0096 -0.3071 1.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6954 -0.7998 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3937 0.0468 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9194 -1.1529 1.6273 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1441 -0.6737 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0834 -0.2321 -2.4414 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.7343 -0.5835 -3.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5174 -0.1584 -2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0214 -0.4216 1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8435 0.8947 1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5764 0.9414 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1759 3.3292 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5018 4.4731 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8011 -2.6882 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3378 -0.9557 1.7188 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8844 1.9480 1.8422 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0985 -2.2789 2.9254 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5812 -0.2944 3.6660 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2898 1.1770 -2.5181 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1755 -2.5289 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1013 0.0245 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0084 2.1292 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1377 3.1136 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7455 2.0264 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8415 2.5826 -1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2535 -0.9822 2.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0481 1.5166 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4068 -2.4674 2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6589 -3.2880 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2885 -2.8812 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2666 1.4870 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2637 1.1205 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0059 -1.7585 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1397 -0.4632 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8910 -0.7157 -3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6583 -0.1274 -4.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6874 -1.6706 -3.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8420 -1.0136 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9370 0.5732 -2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7150 3.8558 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0106 3.9419 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0015 4.9062 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7549 4.3738 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2576 5.1895 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9616 -3.7651 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4037 1.3998 -3.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8818 -0.5866 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5624 0.9285 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3337 2.6471 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4295 1.8251 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3111 1.6103 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1332 2.4629 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6217 3.2753 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7 1 1 0 + 1 15 1 0 + 1 28 1 0 + 2 3 2 0 + 2 7 1 0 + 10 2 1 0 + 21 3 1 0 + 3 27 1 0 + 27 4 1 0 + 9 5 1 0 + 5 21 2 0 + 27 6 2 0 + 8 9 1 0 + 8 11 1 0 + 18 8 1 0 + 9 10 2 0 + 16 11 2 0 + 12 13 1 0 + 28 12 1 0 + 14 13 1 0 + 13 26 1 0 + 15 14 1 0 + 17 16 1 0 + 16 33 1 0 + 17 18 2 0 + 31 17 1 0 + 18 29 1 0 + 19 30 1 0 + 19 31 1 0 + 30 20 1 0 + 33 22 1 0 + 31 23 2 0 + 33 24 1 0 + 33 25 1 0 + 29 30 1 0 + 30 32 1 0 + 1 34 1 6 + 4 35 1 0 + 4 36 1 0 + 5 37 1 0 + 7 38 1 0 + 10 39 1 0 + 12 40 1 0 + 12 41 1 0 + 13 42 1 6 + 14 43 1 0 + 14 44 1 0 + 15 45 1 0 + 15 46 1 0 + 19 47 1 0 + 19 48 1 0 + 20 49 1 0 + 20 50 1 0 + 20 51 1 0 + 21 52 1 0 + 26 53 1 0 + 28 54 1 0 + 28 55 1 0 + 29 56 1 0 + 29 57 1 0 + 32 58 1 0 + 32 59 1 0 + 32 60 1 0 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjs/6cjs_input_conf_0.sdf b/6cjs/6cjs_input_conf_0.sdf new file mode 100644 index 0000000000000000000000000000000000000000..003fcd9281f48fb530a137264e3a7f74a184228d --- /dev/null +++ b/6cjs/6cjs_input_conf_0.sdf @@ -0,0 +1,145 @@ +6cjs_ligand + RDKit 3D + + 66 69 0 0 0 0 0 0 0 0999 V2000 + -3.0321 -2.4081 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7101 -3.7274 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9050 -3.9781 -0.8777 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6322 -2.8065 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4427 -1.6447 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9774 -1.2260 -0.2547 N 0 0 0 0 0 4 0 0 0 0 0 0 + -3.6529 -0.4112 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3693 0.3610 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2010 -0.0723 1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0244 0.5325 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3032 1.4724 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0773 2.0807 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0982 1.5811 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3835 2.0698 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9240 3.3858 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3416 4.6511 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3854 5.6790 -0.4875 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7292 4.5908 1.4199 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1818 5.7738 2.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2253 6.0697 1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1238 3.3606 -0.8784 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3846 2.0377 -1.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3351 1.2664 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4477 -0.1540 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5560 -0.8717 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6801 -2.2676 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8921 -3.0052 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6112 -3.4672 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2028 -2.2083 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6252 -2.9327 -1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5660 -4.2868 -1.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5300 -2.2346 -1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4539 -0.8555 -1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3680 -0.2460 -2.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1073 -2.2575 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8131 -2.3825 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0287 -4.5637 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9649 -3.7398 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6894 -3.0817 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3146 -2.5203 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0230 -0.7640 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7086 -1.9514 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8260 -0.5990 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4817 0.2903 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6252 -1.1003 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2147 -0.9167 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9266 0.1404 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1938 1.8603 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0448 2.9083 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8358 3.7558 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8397 6.6265 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1764 5.5952 3.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8924 5.2257 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6246 6.9541 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2371 6.2586 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3245 -0.3221 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0793 -3.8897 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7193 -4.1012 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4532 -4.0482 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4479 -2.6162 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0499 -2.8532 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2083 -1.3718 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3814 -1.8097 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4089 -4.6995 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7489 -2.7732 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6472 0.6531 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 + 10 13 2 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 23 2 0 + 15 16 1 0 + 15 21 2 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 24 33 1 0 + 25 26 1 0 + 26 27 1 0 + 26 30 2 0 + 27 28 1 0 + 27 29 1 0 + 30 31 1 0 + 30 32 1 0 + 32 33 2 0 + 33 34 1 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 2 38 1 0 + 4 39 1 0 + 4 40 1 0 + 5 41 1 0 + 5 42 1 0 + 6 43 1 0 + 7 44 1 0 + 7 45 1 0 + 9 46 1 0 + 10 47 1 0 + 11 48 1 0 + 12 49 1 0 + 18 50 1 0 + 19 51 1 0 + 19 52 1 0 + 20 53 1 0 + 20 54 1 0 + 20 55 1 0 + 25 56 1 0 + 27 57 1 0 + 28 58 1 0 + 28 59 1 0 + 28 60 1 0 + 29 61 1 0 + 29 62 1 0 + 29 63 1 0 + 31 64 1 0 + 32 65 1 0 + 34 66 1 0 +M CHG 1 6 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjs/6cjs_input_conf_1.sdf b/6cjs/6cjs_input_conf_1.sdf new file mode 100644 index 0000000000000000000000000000000000000000..09afcb8bcbe469f6a9f80d5f5d2cb403242c198c --- /dev/null +++ b/6cjs/6cjs_input_conf_1.sdf @@ -0,0 +1,145 @@ +6cjs_ligand + RDKit 3D + + 66 69 0 0 0 0 0 0 0 0999 V2000 + -5.1490 -0.8292 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3087 -0.1654 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6105 -0.8998 1.7947 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5442 -0.8091 2.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1654 -1.0639 2.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3672 -1.7374 0.7777 N 0 0 0 0 0 4 0 0 0 0 0 0 + -3.1395 -2.3694 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9755 -1.4373 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0054 -1.2772 0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0194 -0.3398 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8647 -0.6781 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8459 0.2660 -1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0886 0.4510 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0915 1.4854 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9489 2.9038 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2820 3.6909 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3830 3.1788 -0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0889 5.0558 -0.3404 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1289 5.9978 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8485 7.3735 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1519 3.4995 -0.5071 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0771 2.4813 -0.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4508 1.2716 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3306 0.1104 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9543 -1.0008 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7516 -2.1603 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2728 -3.3085 -2.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0729 -4.6097 -1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1841 -3.5204 -3.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9544 -2.1808 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7575 -3.2823 -0.8231 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3507 -1.0919 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5467 0.0446 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0195 1.0589 0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5277 -1.4701 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4816 -0.0723 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0660 0.8734 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2047 -0.1434 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7445 -1.5632 3.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5735 0.1716 3.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5558 -1.7158 2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6364 -0.1218 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0211 -2.5087 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8579 -3.1918 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4448 -2.8280 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0365 -1.8691 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7503 -0.2179 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5774 -0.7940 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7985 0.8699 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8794 5.3669 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0924 5.6219 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1772 6.0450 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6318 8.0784 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1130 7.7597 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8124 7.3393 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0272 -0.9657 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2856 -3.0394 -2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5739 -5.3580 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4488 -4.4462 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0205 -5.0452 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3272 -2.5857 -4.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1731 -3.8920 -3.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7428 -4.2520 -4.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5980 -3.0925 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2827 -1.1082 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5153 1.8723 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 + 10 13 2 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 23 2 0 + 15 16 1 0 + 15 21 2 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 24 33 1 0 + 25 26 1 0 + 26 27 1 0 + 26 30 2 0 + 27 28 1 0 + 27 29 1 0 + 30 31 1 0 + 30 32 1 0 + 32 33 2 0 + 33 34 1 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 2 38 1 0 + 4 39 1 0 + 4 40 1 0 + 5 41 1 0 + 5 42 1 0 + 6 43 1 0 + 7 44 1 0 + 7 45 1 0 + 9 46 1 0 + 10 47 1 0 + 11 48 1 0 + 12 49 1 0 + 18 50 1 0 + 19 51 1 0 + 19 52 1 0 + 20 53 1 0 + 20 54 1 0 + 20 55 1 0 + 25 56 1 0 + 27 57 1 0 + 28 58 1 0 + 28 59 1 0 + 28 60 1 0 + 29 61 1 0 + 29 62 1 0 + 29 63 1 0 + 31 64 1 0 + 32 65 1 0 + 34 66 1 0 +M CHG 1 6 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjs/6cjs_input_conf_2.sdf b/6cjs/6cjs_input_conf_2.sdf new file mode 100644 index 0000000000000000000000000000000000000000..c74dc6688527dc308b0cff34e1a1fb1a8130410b --- /dev/null +++ b/6cjs/6cjs_input_conf_2.sdf @@ -0,0 +1,145 @@ +6cjs_ligand + RDKit 3D + + 66 69 0 0 0 0 0 0 0 0999 V2000 + -3.7057 -2.8055 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8882 -4.1372 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0483 -4.0891 0.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8779 -3.1655 1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2889 -1.8203 1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4676 -1.7034 -0.2050 N 0 0 0 0 0 4 0 0 0 0 0 0 + -4.2748 -0.3241 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9008 0.2610 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9174 0.0894 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6353 0.6156 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5768 0.9855 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2936 1.5095 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3151 1.3270 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0106 1.8825 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4539 3.2315 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6551 4.4628 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5725 4.4656 0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4102 5.6187 0.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8248 6.9156 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6971 8.0288 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7979 3.2826 0.1558 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2363 1.9771 0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1721 1.1379 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5086 -0.2745 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3539 -0.7236 -1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7031 -2.0821 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5944 -2.5346 -2.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0655 -2.2903 -2.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2382 -1.8903 -3.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2122 -2.9751 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5161 -4.3070 -0.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3742 -2.5507 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0272 -1.2064 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2274 -0.8033 1.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1267 -2.8631 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6470 -2.5411 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0069 -4.3691 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0124 -4.9550 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8682 -3.0066 2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2475 -3.6213 2.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2151 -1.7699 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7984 -0.9816 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4564 -1.9437 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0282 0.3174 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5377 -0.3811 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1333 -0.4422 -2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1086 0.4794 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3171 1.1729 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0670 2.0764 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4092 5.4878 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7100 7.0190 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1728 6.9599 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8147 7.9350 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6960 8.0012 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2516 9.0047 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7450 0.0108 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4544 -3.6113 -2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7153 -2.6686 -2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3451 -2.7984 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2773 -1.2229 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8075 -2.3617 -4.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1730 -2.0137 -4.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4689 -0.8202 -3.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3724 -4.4400 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0135 -3.2809 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3478 -1.4338 2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 + 10 13 2 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 23 2 0 + 15 16 1 0 + 15 21 2 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 24 33 1 0 + 25 26 1 0 + 26 27 1 0 + 26 30 2 0 + 27 28 1 0 + 27 29 1 0 + 30 31 1 0 + 30 32 1 0 + 32 33 2 0 + 33 34 1 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 2 38 1 0 + 4 39 1 0 + 4 40 1 0 + 5 41 1 0 + 5 42 1 0 + 6 43 1 0 + 7 44 1 0 + 7 45 1 0 + 9 46 1 0 + 10 47 1 0 + 11 48 1 0 + 12 49 1 0 + 18 50 1 0 + 19 51 1 0 + 19 52 1 0 + 20 53 1 0 + 20 54 1 0 + 20 55 1 0 + 25 56 1 0 + 27 57 1 0 + 28 58 1 0 + 28 59 1 0 + 28 60 1 0 + 29 61 1 0 + 29 62 1 0 + 29 63 1 0 + 31 64 1 0 + 32 65 1 0 + 34 66 1 0 +M CHG 1 6 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjs/6cjs_input_conf_3.sdf b/6cjs/6cjs_input_conf_3.sdf new file mode 100644 index 0000000000000000000000000000000000000000..000c425e5a399ae01181a3b3385c180af6b50dd8 --- /dev/null +++ b/6cjs/6cjs_input_conf_3.sdf @@ -0,0 +1,145 @@ +6cjs_ligand + RDKit 3D + + 66 69 0 0 0 0 0 0 0 0999 V2000 + -5.1098 0.0365 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8256 0.3184 1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3387 -0.8710 2.0793 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9114 -1.7672 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8144 -2.3641 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6400 -1.4066 0.1128 N 0 0 0 0 0 4 0 0 0 0 0 0 + -3.7079 -1.7663 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4043 -1.0207 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4571 -1.3288 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3044 -0.5524 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1515 0.0435 -1.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0012 0.8196 -1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0845 0.5399 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0444 1.4176 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0815 2.7770 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0428 3.6663 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2205 3.3260 0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3427 4.9251 0.7252 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6016 6.0028 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0280 7.0981 1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3534 3.2027 0.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1481 2.1241 -0.2309 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3694 1.0557 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1003 -0.1457 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0395 -0.6807 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7719 -1.8460 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7675 -2.3615 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3935 -3.7479 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2091 -2.3294 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5455 -2.4613 -1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2397 -3.5929 -1.8891 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6251 -1.9415 -2.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9084 -0.7885 -2.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0197 -0.2726 -3.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2548 0.7068 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7863 0.1563 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1242 0.7690 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6448 1.0304 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.6614 -1.2337 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4311 -2.5666 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4083 -3.2800 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1977 -2.5814 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1114 -1.5100 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5168 -2.8441 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2394 -1.5748 -1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6060 -2.1612 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4072 -0.7884 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8547 0.3064 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8345 1.6618 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3327 5.1371 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8458 6.3973 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5225 5.6058 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7540 7.9065 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8802 7.5196 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2338 6.7098 2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2031 -0.1776 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7367 -1.6864 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3643 -3.7587 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4775 -4.5243 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0540 -4.0313 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3785 -3.0400 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4706 -1.3308 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9074 -2.5830 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0721 -3.8353 -2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4672 -2.4348 -3.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1530 -0.7094 -3.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 + 10 13 2 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 23 2 0 + 15 16 1 0 + 15 21 2 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 24 33 1 0 + 25 26 1 0 + 26 27 1 0 + 26 30 2 0 + 27 28 1 0 + 27 29 1 0 + 30 31 1 0 + 30 32 1 0 + 32 33 2 0 + 33 34 1 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 2 38 1 0 + 4 39 1 0 + 4 40 1 0 + 5 41 1 0 + 5 42 1 0 + 6 43 1 0 + 7 44 1 0 + 7 45 1 0 + 9 46 1 0 + 10 47 1 0 + 11 48 1 0 + 12 49 1 0 + 18 50 1 0 + 19 51 1 0 + 19 52 1 0 + 20 53 1 0 + 20 54 1 0 + 20 55 1 0 + 25 56 1 0 + 27 57 1 0 + 28 58 1 0 + 28 59 1 0 + 28 60 1 0 + 29 61 1 0 + 29 62 1 0 + 29 63 1 0 + 31 64 1 0 + 32 65 1 0 + 34 66 1 0 +M CHG 1 6 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjs/6cjs_input_conf_4.sdf b/6cjs/6cjs_input_conf_4.sdf new file mode 100644 index 0000000000000000000000000000000000000000..ca3b7415c4d0d2456f8922d3658c8409bfb74b2b --- /dev/null +++ b/6cjs/6cjs_input_conf_4.sdf @@ -0,0 +1,145 @@ +6cjs_ligand + RDKit 3D + + 66 69 0 0 0 0 0 0 0 0999 V2000 + -2.5840 -2.9746 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0818 -4.3108 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1707 -4.0897 -0.7618 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3491 -3.6415 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0419 -2.6147 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7155 -1.9510 0.7359 N 0 0 0 0 0 4 0 0 0 0 0 0 + -3.4438 -0.7558 1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2344 0.0251 1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2923 0.8617 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1598 1.5650 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0233 -0.0916 1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1077 0.6095 1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0469 1.4394 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2282 2.1491 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5094 3.5448 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6301 4.6777 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5381 4.5370 0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2291 5.9116 -0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5161 7.1571 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2035 7.5647 -1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7726 3.7446 -0.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3127 2.4933 -0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3944 1.5359 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8398 0.1613 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9886 -0.7599 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3410 -2.1142 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3654 -3.0393 -2.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8813 -4.1834 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9240 -3.5630 -3.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5848 -2.5286 -1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9576 -3.8350 -1.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4513 -1.6308 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0812 -0.2950 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9921 0.5094 0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8064 -2.5529 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1950 -3.1010 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4026 -4.9884 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2736 -4.8086 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8771 -4.5066 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0037 -3.1925 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8204 -1.8464 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9494 -3.0951 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7823 -1.6132 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3457 -1.1152 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3302 -0.1108 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2189 0.9978 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2315 2.2230 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9392 -0.7188 2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0362 0.5086 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1790 5.9228 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2023 7.0522 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2506 7.9184 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7158 8.5214 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9483 6.8160 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5022 7.6707 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0337 -0.4144 -1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4699 -2.4549 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4972 -3.8010 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6745 -4.9028 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0708 -4.7341 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1538 -4.1170 -4.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7729 -4.2381 -3.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2600 -2.7374 -4.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8812 -3.9331 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4184 -1.9509 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7550 1.4441 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 + 10 13 2 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 23 2 0 + 15 16 1 0 + 15 21 2 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 24 33 1 0 + 25 26 1 0 + 26 27 1 0 + 26 30 2 0 + 27 28 1 0 + 27 29 1 0 + 30 31 1 0 + 30 32 1 0 + 32 33 2 0 + 33 34 1 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 2 38 1 0 + 4 39 1 0 + 4 40 1 0 + 5 41 1 0 + 5 42 1 0 + 6 43 1 0 + 7 44 1 0 + 7 45 1 0 + 9 46 1 0 + 10 47 1 0 + 11 48 1 0 + 12 49 1 0 + 18 50 1 0 + 19 51 1 0 + 19 52 1 0 + 20 53 1 0 + 20 54 1 0 + 20 55 1 0 + 25 56 1 0 + 27 57 1 0 + 28 58 1 0 + 28 59 1 0 + 28 60 1 0 + 29 61 1 0 + 29 62 1 0 + 29 63 1 0 + 31 64 1 0 + 32 65 1 0 + 34 66 1 0 +M CHG 1 6 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjs/6cjs_input_conf_5.sdf b/6cjs/6cjs_input_conf_5.sdf new file mode 100644 index 0000000000000000000000000000000000000000..e9791e59e55637de72c151be1d29f5855616cdd4 --- /dev/null +++ b/6cjs/6cjs_input_conf_5.sdf @@ -0,0 +1,145 @@ +6cjs_ligand + RDKit 3D + + 66 69 0 0 0 0 0 0 0 0999 V2000 + -4.6393 -0.7568 1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0419 -0.2417 1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7499 -1.2180 0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1587 -1.3928 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6275 -1.5363 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2410 -1.8812 0.7828 N 0 0 0 0 0 4 0 0 0 0 0 0 + -2.8430 -2.4054 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7434 -1.4308 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2036 -0.6080 1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2392 0.3524 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2635 -1.3011 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2996 -0.3390 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2073 0.5024 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1783 1.5262 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0928 2.9480 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0258 3.7690 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0707 3.2888 0.6987 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2057 5.1282 0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6866 6.0918 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4664 7.4805 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2257 3.5189 -0.6686 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0473 2.4848 -1.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4251 1.2903 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1949 0.1142 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1751 -1.0285 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8462 -2.2144 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7939 -3.4360 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3539 -3.9050 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5027 -3.1707 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5638 -2.2252 -1.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2258 -3.3613 -2.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6128 -1.1007 -2.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9359 0.0593 -2.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0295 1.1060 -3.3143 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6302 -1.1860 2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9066 0.0518 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6146 -0.0367 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9809 0.6957 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5972 -2.2992 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4411 -0.5550 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1326 -0.5943 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2759 -2.3312 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8743 -2.6521 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7574 -3.3032 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7683 -2.7403 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5321 -0.6899 2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1489 0.9936 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6313 -1.9406 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0469 -0.2474 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1553 5.4064 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4979 6.0853 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7221 5.7742 0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1445 8.1980 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5619 7.8156 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6458 7.4955 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6323 -0.9985 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3176 -4.2714 -0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7653 -3.1700 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3438 -4.8392 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8420 -4.0887 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5220 -4.0781 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5391 -2.8555 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0041 -2.3874 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7340 -3.1839 -3.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1691 -1.1082 -3.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7204 1.9218 -2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 + 10 13 2 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 23 2 0 + 15 16 1 0 + 15 21 2 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 24 33 1 0 + 25 26 1 0 + 26 27 1 0 + 26 30 2 0 + 27 28 1 0 + 27 29 1 0 + 30 31 1 0 + 30 32 1 0 + 32 33 2 0 + 33 34 1 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 2 38 1 0 + 4 39 1 0 + 4 40 1 0 + 5 41 1 0 + 5 42 1 0 + 6 43 1 0 + 7 44 1 0 + 7 45 1 0 + 9 46 1 0 + 10 47 1 0 + 11 48 1 0 + 12 49 1 0 + 18 50 1 0 + 19 51 1 0 + 19 52 1 0 + 20 53 1 0 + 20 54 1 0 + 20 55 1 0 + 25 56 1 0 + 27 57 1 0 + 28 58 1 0 + 28 59 1 0 + 28 60 1 0 + 29 61 1 0 + 29 62 1 0 + 29 63 1 0 + 31 64 1 0 + 32 65 1 0 + 34 66 1 0 +M CHG 1 6 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjs/6cjs_input_conf_6.sdf b/6cjs/6cjs_input_conf_6.sdf new file mode 100644 index 0000000000000000000000000000000000000000..721a5f1b7fda7589183e199edf94d74cccb7cf02 --- /dev/null +++ b/6cjs/6cjs_input_conf_6.sdf @@ -0,0 +1,145 @@ +6cjs_ligand + RDKit 3D + + 66 69 0 0 0 0 0 0 0 0999 V2000 + -4.9383 -0.4899 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0109 0.1590 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3819 -0.6666 2.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4844 -2.0441 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0944 -2.6112 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1709 -1.5115 0.8282 N 0 0 0 0 0 4 0 0 0 0 0 0 + -2.9423 -2.0545 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8390 -1.0380 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4852 -0.5198 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4496 0.4126 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1415 -0.5982 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1086 0.3343 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2463 0.8365 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3457 1.7698 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3920 3.1844 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2963 4.1273 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4077 5.0986 0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8805 3.8516 -0.5608 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9840 4.7901 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7811 5.9224 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6642 3.6150 -0.1533 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4492 2.5035 -0.3531 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6704 1.3907 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3977 0.1339 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9874 -0.8343 -1.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6270 -2.0860 -1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1192 -3.0756 -2.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5832 -4.3633 -1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1624 -3.3731 -3.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7049 -2.3455 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3449 -3.5489 -0.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1377 -1.3959 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4912 -0.1648 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9813 0.6996 1.2334 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2468 0.2659 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3882 -1.0266 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9047 0.3987 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6309 1.0982 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9302 -2.5967 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.1605 -2.1442 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6173 -3.0047 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1545 -3.4010 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8672 -1.0088 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2515 -2.4518 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5823 -2.8946 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9919 -0.8491 -2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1742 0.7819 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3685 -0.9909 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4335 0.6487 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8308 3.1990 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8880 4.2273 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1020 5.1913 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8806 6.5006 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6713 5.5329 -2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6383 6.6021 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1627 -0.6101 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2669 -2.6138 -3.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8375 -4.1402 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3742 -4.9615 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1016 -4.9891 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7254 -3.9870 -4.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0280 -3.9140 -3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5285 -2.4462 -4.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1100 -3.5413 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9752 -1.5944 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6365 1.5961 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 + 10 13 2 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 23 2 0 + 15 16 1 0 + 15 21 2 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 24 33 1 0 + 25 26 1 0 + 26 27 1 0 + 26 30 2 0 + 27 28 1 0 + 27 29 1 0 + 30 31 1 0 + 30 32 1 0 + 32 33 2 0 + 33 34 1 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 2 38 1 0 + 4 39 1 0 + 4 40 1 0 + 5 41 1 0 + 5 42 1 0 + 6 43 1 0 + 7 44 1 0 + 7 45 1 0 + 9 46 1 0 + 10 47 1 0 + 11 48 1 0 + 12 49 1 0 + 18 50 1 0 + 19 51 1 0 + 19 52 1 0 + 20 53 1 0 + 20 54 1 0 + 20 55 1 0 + 25 56 1 0 + 27 57 1 0 + 28 58 1 0 + 28 59 1 0 + 28 60 1 0 + 29 61 1 0 + 29 62 1 0 + 29 63 1 0 + 31 64 1 0 + 32 65 1 0 + 34 66 1 0 +M CHG 1 6 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjs/6cjs_input_conf_7.sdf b/6cjs/6cjs_input_conf_7.sdf new file mode 100644 index 0000000000000000000000000000000000000000..6ae94c330b84b9ead88511235135b826edb79f03 --- /dev/null +++ b/6cjs/6cjs_input_conf_7.sdf @@ -0,0 +1,145 @@ +6cjs_ligand + RDKit 3D + + 66 69 0 0 0 0 0 0 0 0999 V2000 + -2.8856 -2.9556 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1904 -4.3942 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5465 -4.7752 0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4873 -3.6964 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1053 -2.5961 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7555 -1.9853 0.8613 N 0 0 0 0 0 4 0 0 0 0 0 0 + -3.8825 -0.6327 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5620 0.0753 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9584 0.6876 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7279 1.3384 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9061 0.1205 -1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6759 0.7706 -1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0805 1.3866 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1838 2.0799 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5359 3.4477 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6892 4.5536 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5051 4.4191 0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3562 5.7553 0.4636 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6615 6.9939 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6043 8.0508 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8266 3.6567 -0.4591 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3261 2.4359 -0.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3512 1.4907 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7610 0.1474 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4846 -0.9259 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8263 -2.2512 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5428 -3.3912 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3066 -3.2128 1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0419 -3.5441 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4478 -2.4787 -1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7757 -3.7569 -2.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7367 -1.4282 -2.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4038 -0.1237 -2.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7229 0.8464 -3.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8438 -2.6918 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1259 -2.8086 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9968 -4.5327 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5429 -5.0911 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5703 -3.2936 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4624 -4.1179 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8527 -1.7993 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9717 -3.0134 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2618 -1.8178 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3732 -0.7839 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5497 -0.0268 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4442 0.6978 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2918 1.8302 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3450 -0.3303 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1954 0.8089 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3001 5.7837 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1494 6.8079 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2125 7.3287 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0665 8.9856 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0603 7.7234 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4132 8.2543 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0110 -0.7239 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8844 -4.3367 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1515 -4.0775 2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9844 -2.3200 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3829 -3.1201 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8479 -4.4201 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6224 -2.6703 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4935 -3.6772 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2870 -3.7359 -3.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2231 -1.6046 -3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6902 1.7199 -2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 + 10 13 2 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 23 2 0 + 15 16 1 0 + 15 21 2 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 24 33 1 0 + 25 26 1 0 + 26 27 1 0 + 26 30 2 0 + 27 28 1 0 + 27 29 1 0 + 30 31 1 0 + 30 32 1 0 + 32 33 2 0 + 33 34 1 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 2 38 1 0 + 4 39 1 0 + 4 40 1 0 + 5 41 1 0 + 5 42 1 0 + 6 43 1 0 + 7 44 1 0 + 7 45 1 0 + 9 46 1 0 + 10 47 1 0 + 11 48 1 0 + 12 49 1 0 + 18 50 1 0 + 19 51 1 0 + 19 52 1 0 + 20 53 1 0 + 20 54 1 0 + 20 55 1 0 + 25 56 1 0 + 27 57 1 0 + 28 58 1 0 + 28 59 1 0 + 28 60 1 0 + 29 61 1 0 + 29 62 1 0 + 29 63 1 0 + 31 64 1 0 + 32 65 1 0 + 34 66 1 0 +M CHG 1 6 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjs/6cjs_input_conf_8.sdf b/6cjs/6cjs_input_conf_8.sdf new file mode 100644 index 0000000000000000000000000000000000000000..67587c0de2aebfa359b6a1597ff723132ad32069 --- /dev/null +++ b/6cjs/6cjs_input_conf_8.sdf @@ -0,0 +1,145 @@ +6cjs_ligand + RDKit 3D + + 66 69 0 0 0 0 0 0 0 0999 V2000 + -4.7258 -3.2336 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0484 -2.8816 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9237 -2.9718 -1.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9254 -2.0800 -1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5490 -2.3901 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6025 -2.3403 0.5173 N 0 0 0 0 0 4 0 0 0 0 0 0 + -3.6343 -0.9495 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3813 -0.1667 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3985 0.9091 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2234 1.6039 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1707 -0.5188 1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0019 0.1774 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0152 1.2357 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2121 1.9213 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6160 3.2821 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8609 4.4106 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3014 4.3098 0.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5701 5.5916 0.6196 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9972 6.8353 1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2158 7.5350 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8693 3.4497 -0.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2934 2.2054 -0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3029 1.2968 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5987 -0.0572 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4803 -0.8393 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7373 -2.1852 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6803 -3.0244 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0442 -3.3450 1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0484 -2.3595 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0858 -2.7272 -1.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2985 -4.0357 -2.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2146 -1.9644 -2.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9774 -0.6354 -2.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1108 0.0501 -3.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4219 -4.2572 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7833 -3.1290 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3935 -1.8775 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.8238 -3.5898 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2315 -1.0453 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8898 -2.2161 -2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7738 -1.7060 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2492 -3.4151 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7222 -2.7596 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5254 -0.4367 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7483 -1.0652 2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3215 1.2288 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2634 2.4374 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1188 -1.3294 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9308 -0.1119 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5060 5.5870 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8227 7.4692 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3436 6.6329 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6210 6.9176 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8553 7.7415 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1867 8.4852 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9604 -0.3951 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8725 -3.9786 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0906 -3.8682 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7025 -3.9874 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8453 -2.4406 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4899 -2.0916 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7393 -3.0415 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9862 -1.4485 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1333 -4.1491 -3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7156 -2.3911 -3.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3058 1.0014 -2.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 + 10 13 2 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 23 2 0 + 15 16 1 0 + 15 21 2 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 24 33 1 0 + 25 26 1 0 + 26 27 1 0 + 26 30 2 0 + 27 28 1 0 + 27 29 1 0 + 30 31 1 0 + 30 32 1 0 + 32 33 2 0 + 33 34 1 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 2 38 1 0 + 4 39 1 0 + 4 40 1 0 + 5 41 1 0 + 5 42 1 0 + 6 43 1 0 + 7 44 1 0 + 7 45 1 0 + 9 46 1 0 + 10 47 1 0 + 11 48 1 0 + 12 49 1 0 + 18 50 1 0 + 19 51 1 0 + 19 52 1 0 + 20 53 1 0 + 20 54 1 0 + 20 55 1 0 + 25 56 1 0 + 27 57 1 0 + 28 58 1 0 + 28 59 1 0 + 28 60 1 0 + 29 61 1 0 + 29 62 1 0 + 29 63 1 0 + 31 64 1 0 + 32 65 1 0 + 34 66 1 0 +M CHG 1 6 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$ diff --git a/6cjs/6cjs_input_conf_9.sdf b/6cjs/6cjs_input_conf_9.sdf new file mode 100644 index 0000000000000000000000000000000000000000..334fd9b7f3663e1a51a30ab1a1dc4468226f3792 --- /dev/null +++ b/6cjs/6cjs_input_conf_9.sdf @@ -0,0 +1,145 @@ +6cjs_ligand + RDKit 3D + + 66 69 0 0 0 0 0 0 0 0999 V2000 + -3.5012 -2.4052 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0474 -3.8170 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8304 -3.8690 0.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1854 -3.1823 1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1466 -1.6692 1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3048 -1.4061 -0.2660 N 0 0 0 0 0 4 0 0 0 0 0 0 + -4.1533 0.0320 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7751 0.6117 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4319 1.2912 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1297 1.7570 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7982 0.4534 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4966 0.9202 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1503 1.5584 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2105 1.9970 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7493 3.2741 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0662 4.5598 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4259 5.3955 1.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0154 4.7738 -0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6969 6.0505 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0321 7.0540 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0808 3.1913 0.6436 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4221 1.8798 0.3983 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3061 1.1568 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5349 -0.2627 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4190 -0.6704 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6798 -2.0327 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6349 -2.3491 -2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0392 -3.2871 -3.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9908 -2.8457 -2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0352 -2.9802 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1989 -4.3283 -0.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1592 -2.5954 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9167 -1.2459 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0776 -0.9021 1.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5881 -2.1565 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4560 -2.3194 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7036 -4.1313 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2299 -4.5438 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1730 -3.5823 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7382 -3.3837 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2022 -1.2435 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.9843 -1.1629 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2855 -1.6577 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4610 0.0909 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8924 0.6033 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1642 1.4593 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8805 2.2543 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0282 -0.0406 -2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2482 0.7702 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1499 4.1436 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7023 5.8693 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7920 6.4384 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1247 6.6823 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5127 8.0026 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0417 7.2483 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9165 0.0970 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8350 -1.4098 -3.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0627 -2.9250 -3.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9090 -4.3087 -3.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6965 -3.3402 -4.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9238 -3.8118 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4293 -2.1325 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6914 -2.9610 -2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0435 -4.5066 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6810 -3.3625 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2420 -1.5334 2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 6 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 11 1 0 + 9 10 1 0 + 10 13 2 0 + 11 12 2 0 + 12 13 1 0 + 13 14 1 0 + 14 15 1 0 + 14 23 2 0 + 15 16 1 0 + 15 21 2 0 + 16 17 2 0 + 16 18 1 0 + 18 19 1 0 + 19 20 1 0 + 21 22 1 0 + 22 23 1 0 + 23 24 1 0 + 24 25 2 0 + 24 33 1 0 + 25 26 1 0 + 26 27 1 0 + 26 30 2 0 + 27 28 1 0 + 27 29 1 0 + 30 31 1 0 + 30 32 1 0 + 32 33 2 0 + 33 34 1 0 + 1 35 1 0 + 1 36 1 0 + 2 37 1 0 + 2 38 1 0 + 4 39 1 0 + 4 40 1 0 + 5 41 1 0 + 5 42 1 0 + 6 43 1 0 + 7 44 1 0 + 7 45 1 0 + 9 46 1 0 + 10 47 1 0 + 11 48 1 0 + 12 49 1 0 + 18 50 1 0 + 19 51 1 0 + 19 52 1 0 + 20 53 1 0 + 20 54 1 0 + 20 55 1 0 + 25 56 1 0 + 27 57 1 0 + 28 58 1 0 + 28 59 1 0 + 28 60 1 0 + 29 61 1 0 + 29 62 1 0 + 29 63 1 0 + 31 64 1 0 + 32 65 1 0 + 34 66 1 0 +M CHG 1 6 1 +M END +> <_TriposChargeType> (1) +GAST_HUCK + +$$$$