@MOLECULE BindingDB_14712 28 28 0 0 0 SMALL NO_CHARGES @ATOM 1 C 37.8593 33.5830 35.5590 C 2 C 38.1230 32.2192 35.8831 C 3 C 38.2056 31.7969 37.2335 C 4 C 38.0449 32.7827 38.2219 C 5 C 37.7805 34.1352 37.8948 C 6 C 37.6305 34.5723 36.5555 C 7 C 38.5293 30.3642 37.6004 C 8 F 38.7294 30.1385 38.9462 F 9 F 37.5470 29.4776 37.2199 F 10 F 39.6948 29.9544 36.9975 F 11 N 37.2601 35.9203 36.4136 N 12 C 37.3337 36.7521 35.3678 C 13 O 37.6954 36.2458 34.2976 O 14 C 36.9749 38.1187 35.3759 C 15 C 36.1889 38.5550 34.4430 C 16 N 35.4923 38.9645 33.6183 N 17 C 37.3878 39.0336 36.2895 C 18 C 36.9114 40.4186 36.3751 C 19 O 38.3005 38.6590 37.1934 O 20 H 37.8009 33.8283 34.5626 H 21 H 38.2071 31.5374 35.1298 H 22 H 38.1034 32.5301 39.2085 H 23 H 37.6408 34.7846 38.6665 H 24 H 36.8530 36.3727 37.2194 H 25 H 37.2322 40.9773 35.4988 H 26 H 37.3072 40.9055 37.2658 H 27 H 35.8239 40.4429 36.4371 H 28 H 39.1672 38.6562 36.7198 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 11 1 9 7 8 1 10 7 9 1 11 7 10 1 12 11 12 am 13 12 13 2 14 12 14 1 15 14 15 1 16 14 17 2 17 15 16 3 18 17 18 1 19 17 19 1 20 1 20 1 21 2 21 1 22 4 22 1 23 5 23 1 24 11 24 1 25 18 25 1 26 18 26 1 27 18 27 1 28 19 28 1 @PROPERTY_DATA Total_Score | 8.3868 Crash | -1.0796 Polar | 3.7174 FragIndex | 1 FragRMSD | 0.196 @MOLECULE BindingDB_29024 32 33 0 0 0 SMALL NO_CHARGES @ATOM 1 C 37.7280 33.5121 35.6968 C 2 C 38.0136 32.1814 36.0457 C 3 C 38.2205 31.8110 37.3942 C 4 C 38.1155 32.8181 38.3842 C 5 C 37.8315 34.1515 38.0327 C 6 C 37.6576 34.5251 36.6836 C 7 C 38.5127 30.3872 37.7203 C 8 F 38.7542 30.1389 39.0485 F 9 F 37.4520 29.6033 37.3500 F 10 F 39.6184 29.9564 37.0324 F 11 N 37.3547 35.8375 36.4226 N 12 C 37.5325 36.5258 35.3002 C 13 C 37.0639 37.7981 35.1961 C 14 O 38.1545 36.0610 34.3524 O 15 C 37.4693 38.8091 35.9992 C 16 C 36.2311 38.0088 34.2460 C 17 N 35.4969 38.2176 33.3908 N 18 C 37.0444 40.1950 35.8303 C 19 O 38.3806 38.6004 36.9447 O 20 C 35.6113 40.4852 36.3306 C 21 C 36.8144 41.1378 37.0206 C 22 H 37.5406 33.7197 34.7154 H 23 H 38.0590 31.4763 35.3041 H 24 H 38.2386 32.5910 39.3735 H 25 H 37.7590 34.8546 38.7739 H 26 H 36.9743 36.3345 37.1633 H 27 H 37.2994 40.6919 34.8897 H 28 H 39.2331 38.6345 36.4633 H 29 H 35.0062 41.1574 35.7201 H 30 H 35.1071 39.7315 36.9402 H 31 H 37.1205 40.7329 37.9824 H 32 H 36.9567 42.2015 36.8194 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 11 1 9 7 8 1 10 7 9 1 11 7 10 1 12 11 12 am 13 12 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 15 18 1 18 15 19 1 19 16 17 3 20 18 20 1 21 18 21 1 22 20 21 1 23 1 22 1 24 2 23 1 25 4 24 1 26 5 25 1 27 11 26 1 28 18 27 1 29 19 28 1 30 20 29 1 31 20 30 1 32 21 31 1 33 21 32 1 @PROPERTY_DATA Total_Score | 6.5877 Crash | -3.4787 Polar | 3.5114 FragIndex | 1 FragRMSD | 0.366 @MOLECULE BindingDB_29025 35 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C 38.2788 34.1031 36.0583 C 2 C 38.6840 32.8694 36.6099 C 3 C 38.5494 32.6364 37.9992 C 4 C 37.9505 33.6242 38.8115 C 5 C 37.5498 34.8444 38.2627 C 6 C 37.7037 35.1083 36.8853 C 7 C 39.0794 31.4979 38.6486 C 8 N 37.2847 36.3404 36.4853 N 9 C 37.3267 36.9110 35.2909 C 10 C 36.9776 38.2164 35.1956 C 11 O 37.8187 36.3507 34.3199 O 12 C 37.3440 39.1217 36.1338 C 13 C 36.2222 38.5223 34.2126 C 14 N 35.5453 38.8023 33.3267 N 15 C 36.9454 40.5223 36.1554 C 16 O 38.1803 38.7523 37.1017 O 17 C 38.4645 30.2277 38.5097 C 18 C 38.8625 29.1637 39.3424 C 19 C 39.8952 29.3444 40.2872 C 20 C 40.5287 30.5947 40.4035 C 21 C 40.1170 31.6686 39.5932 C 22 H 38.3959 34.2590 35.0545 H 23 H 39.1229 32.1628 36.0105 H 24 H 37.8419 33.4789 39.8213 H 25 H 37.1539 35.5557 38.8866 H 26 H 36.9925 36.9254 37.1984 H 27 H 37.3517 41.0342 35.2831 H 28 H 37.3138 41.0406 37.0407 H 29 H 35.8561 40.5895 36.1531 H 30 H 39.0594 38.7285 36.6612 H 31 H 37.7015 30.0927 37.8384 H 32 H 38.4057 28.2504 39.2635 H 33 H 40.1949 28.5658 40.8720 H 34 H 41.2701 30.7327 41.0961 H 35 H 40.5612 32.5838 39.7191 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 8 1 9 7 17 2 10 7 21 1 11 8 9 am 12 9 10 1 13 9 11 2 14 10 12 2 15 10 13 1 16 12 15 1 17 12 16 1 18 13 14 3 19 17 18 1 20 18 19 2 21 19 20 1 22 20 21 2 23 1 22 1 24 2 23 1 25 4 24 1 26 5 25 1 27 8 26 1 28 15 27 1 29 15 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 18 32 1 34 19 33 1 35 20 34 1 36 21 35 1 @PROPERTY_DATA Total_Score | 3.4909 Crash | -6.5047 Polar | 3.5345 FragIndex | 1 FragRMSD | 0.671 @MOLECULE BindingDB_29026 39 41 0 0 0 SMALL NO_CHARGES @ATOM 1 C 37.5238 34.6435 38.2104 C 2 C 37.8956 33.4534 38.8447 C 3 C 38.4695 32.3904 38.1126 C 4 C 38.6099 32.5283 36.7153 C 5 C 38.2235 33.7249 36.0766 C 6 C 37.6972 34.8130 36.8211 C 7 C 39.0169 31.2968 38.8178 C 8 N 37.3369 36.0452 36.3521 N 9 C 37.5017 36.6236 35.1744 C 10 C 37.0954 37.9141 35.0329 C 11 O 38.0293 36.0484 34.2348 O 12 C 37.4742 38.9026 35.8762 C 13 C 36.2790 38.1472 34.0767 C 14 N 35.5443 38.3798 33.2283 N 15 C 37.0359 40.2867 35.7572 C 16 O 38.3359 38.6640 36.8614 O 17 C 40.0764 31.5449 39.7218 C 18 C 40.5906 30.5140 40.5175 C 19 C 40.0463 29.2224 40.4339 C 20 C 39.0069 28.9576 39.5313 C 21 C 38.5027 29.9827 38.7049 C 22 C 35.6107 40.5424 36.2928 C 23 C 36.8158 41.1903 36.9789 C 24 H 37.1553 35.4055 38.7890 H 25 H 37.7861 33.3920 39.8592 H 26 H 39.0380 31.7807 36.1624 H 27 H 38.3553 33.7902 35.0662 H 28 H 36.9209 36.6184 37.0132 H 29 H 37.2706 40.8145 34.8310 H 30 H 39.2145 38.7108 36.4327 H 31 H 40.4773 32.4831 39.8158 H 32 H 41.3581 30.7079 41.1603 H 33 H 40.4255 28.4700 41.0123 H 34 H 38.6295 28.0096 39.4776 H 35 H 37.7441 29.7706 38.0526 H 36 H 34.9881 41.2166 35.7047 H 37 H 35.1291 39.7651 36.8879 H 38 H 37.1360 40.7623 37.9243 H 39 H 36.9285 42.2632 36.8157 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 8 1 9 7 17 2 10 7 21 1 11 8 9 am 12 9 10 1 13 9 11 2 14 10 12 2 15 10 13 1 16 12 15 1 17 12 16 1 18 13 14 3 19 15 22 1 20 15 23 1 21 17 18 1 22 18 19 2 23 19 20 1 24 20 21 2 25 22 23 1 26 1 24 1 27 2 25 1 28 4 26 1 29 5 27 1 30 8 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 19 33 1 36 20 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 23 39 1 @PROPERTY_DATA Total_Score | 2.6872 Crash | -8.8739 Polar | 3.3844 FragIndex | 1 FragRMSD | 0.681 @MOLECULE BindingDB_29027 35 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C 38.0482 34.9867 38.1540 C 2 C 38.4784 33.7616 38.6794 C 3 C 38.6717 32.6303 37.8563 C 4 C 38.3949 32.7580 36.4770 C 5 C 37.9149 33.9736 35.9485 C 6 C 37.7364 35.1049 36.7804 C 7 C 39.1169 31.4217 38.4661 C 8 N 37.2693 36.3229 36.3821 N 9 C 37.3479 36.9858 35.2378 C 10 C 36.9670 38.2986 35.2481 C 11 O 37.7938 36.4761 34.2179 O 12 C 37.3638 39.1556 36.2238 C 13 C 36.1535 38.6704 34.3336 C 14 N 35.4336 39.0120 33.5090 N 15 C 36.8530 40.5056 36.4145 C 16 O 38.2858 38.7754 37.1075 O 17 C 38.5199 30.1588 38.2115 C 18 C 38.8132 29.0679 39.0584 C 19 C 39.7155 29.1985 40.1235 C 20 C 40.3652 30.4205 40.3331 C 21 C 40.0796 31.5147 39.5039 C 22 Cl 38.0051 36.3020 39.2315 Cl 23 Cl 37.4131 29.8973 36.9490 Cl 24 H 38.6619 33.7012 39.6847 H 25 H 38.5354 31.9614 35.8479 H 26 H 37.6911 34.0153 34.9532 H 27 H 36.9030 36.8516 37.1050 H 28 H 37.1191 41.1186 35.5545 H 29 H 37.2706 40.9739 37.3076 H 30 H 35.7670 40.4832 36.5261 H 31 H 39.1140 38.7414 36.5906 H 32 H 38.3635 28.1658 38.9185 H 33 H 39.9190 28.3979 40.7259 H 34 H 41.0350 30.5177 41.0966 H 35 H 40.5493 32.4026 39.6965 H @BOND 1 1 2 1 2 1 6 2 3 1 22 1 4 2 3 2 5 3 4 1 6 3 7 1 7 4 5 2 8 5 6 1 9 6 8 1 10 7 17 2 11 7 21 1 12 8 9 am 13 9 10 1 14 9 11 2 15 10 12 2 16 10 13 1 17 12 15 1 18 12 16 1 19 13 14 3 20 17 18 1 21 17 23 1 22 18 19 2 23 19 20 1 24 20 21 2 25 2 24 1 26 4 25 1 27 5 26 1 28 8 27 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 18 32 1 34 19 33 1 35 20 34 1 36 21 35 1 @PROPERTY_DATA Total_Score | 2.3867 Crash | -7.8972 Polar | 3.7584 FragIndex | 1 FragRMSD | 0.622 @MOLECULE BindingDB_29028 38 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C 38.2970 34.9311 38.2942 C 2 C 38.7426 33.6716 38.7371 C 3 C 38.9489 32.5774 37.8759 C 4 C 38.7258 32.7616 36.4987 C 5 C 38.2604 34.0018 36.0187 C 6 C 38.0148 35.0923 36.9059 C 7 C 39.1994 31.3076 38.4683 C 8 N 37.4334 36.2555 36.4874 N 9 C 37.4073 36.8788 35.3160 C 10 C 36.9639 38.1684 35.2869 C 11 O 37.8396 36.3666 34.2902 O 12 C 37.3474 39.0790 36.2143 C 13 C 36.1503 38.4903 34.3505 C 14 N 35.4393 38.7714 33.4990 N 15 C 36.8009 40.4234 36.3518 C 16 O 38.3066 38.7789 37.0855 O 17 C 40.0504 31.2190 39.6038 C 18 C 40.1220 30.0405 40.3666 C 19 C 39.3854 28.9077 39.9866 C 20 C 38.5675 28.9730 38.8483 C 21 C 38.4650 30.1531 38.0759 C 22 C 38.1409 35.9646 39.3727 C 23 F 37.7821 37.2304 39.0118 F 24 F 37.1754 35.5240 40.2349 F 25 F 39.3210 36.1169 40.0626 F 26 Cl 37.3623 30.1656 36.7849 Cl 27 H 38.8573 33.5254 39.7470 H 28 H 38.8233 31.9559 35.8593 H 29 H 38.0364 34.0745 35.0235 H 30 H 37.0326 36.7693 37.1920 H 31 H 37.1016 41.0217 35.4891 H 32 H 37.1652 40.9192 37.2536 H 33 H 35.7080 40.3939 36.4038 H 34 H 39.1275 38.7511 36.5559 H 35 H 40.5984 32.0236 39.9171 H 36 H 40.7081 30.0017 41.1993 H 37 H 39.4443 28.0482 40.5366 H 38 H 38.0154 28.1516 38.6042 H @BOND 1 1 2 1 2 1 6 2 3 1 22 1 4 2 3 2 5 3 4 1 6 3 7 1 7 4 5 2 8 5 6 1 9 6 8 1 10 7 17 2 11 7 21 1 12 8 9 am 13 9 10 1 14 9 11 2 15 10 12 2 16 10 13 1 17 12 15 1 18 12 16 1 19 13 14 3 20 17 18 1 21 18 19 2 22 19 20 1 23 20 21 2 24 21 26 1 25 22 23 1 26 22 24 1 27 22 25 1 28 2 27 1 29 4 28 1 30 5 29 1 31 8 30 1 32 15 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 20 38 1 @PROPERTY_DATA Total_Score | 1.5741 Crash | -10.2598 Polar | 3.9377 FragIndex | 1 FragRMSD | 0.671 @MOLECULE BindingDB_29030 35 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C 38.2721 33.9502 36.0127 C 2 C 38.6597 32.7397 36.6278 C 3 C 38.4570 32.5431 38.0068 C 4 C 37.8145 33.5409 38.7615 C 5 C 37.4403 34.7437 38.1533 C 6 C 37.6561 34.9860 36.7768 C 7 C 39.0712 31.4834 38.7035 C 8 N 37.3289 36.2707 36.4168 N 9 C 37.3800 36.9766 35.2934 C 10 C 36.9721 38.2905 35.3110 C 11 O 37.6531 36.4340 34.2291 O 12 C 37.3627 39.1679 36.2722 C 13 C 36.1928 38.6754 34.3627 C 14 N 35.5266 39.0035 33.4853 N 15 C 36.8806 40.5403 36.4023 C 16 O 38.2773 38.8121 37.1723 O 17 C 38.5863 30.1520 38.6735 C 18 C 39.0525 29.2280 39.6447 C 19 C 40.0643 29.6044 40.5476 C 20 C 40.6042 30.8970 40.5079 C 21 C 40.0945 31.8390 39.6079 C 22 Cl 38.7667 34.1048 34.4058 Cl 23 Cl 37.4876 29.6940 37.4599 Cl 24 Cl 38.4106 27.6734 39.8441 Cl 25 H 39.1591 32.0236 36.0887 H 26 H 37.6731 33.4282 39.7695 H 27 H 37.0371 35.4674 38.7525 H 28 H 36.9512 36.7770 37.1525 H 29 H 37.2222 41.1199 35.5422 H 30 H 37.2593 41.0172 37.3111 H 31 H 35.7867 40.5594 36.4432 H 32 H 39.1013 38.7092 36.6512 H 33 H 40.4127 28.9414 41.2431 H 34 H 41.3408 31.1666 41.1603 H 35 H 40.4529 32.7971 39.6430 H @BOND 1 1 2 1 2 1 6 2 3 1 22 1 4 2 3 2 5 3 4 1 6 3 7 1 7 4 5 2 8 5 6 1 9 6 8 1 10 7 17 2 11 7 21 1 12 8 9 am 13 9 10 1 14 9 11 2 15 10 12 2 16 10 13 1 17 12 15 1 18 12 16 1 19 13 14 3 20 17 18 1 21 17 23 1 22 18 19 2 23 18 24 1 24 19 20 1 25 20 21 2 26 2 25 1 27 4 26 1 28 5 27 1 29 8 28 1 30 15 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 19 33 1 35 20 34 1 36 21 35 1 @PROPERTY_DATA Total_Score | 1.7485 Crash | -9.5580 Polar | 4.6802 FragIndex | 1 FragRMSD | 0.625 @MOLECULE BindingDB_29032 35 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C 38.3091 33.7861 36.1378 C 2 C 38.6169 32.5617 36.7706 C 3 C 38.3628 32.3767 38.1405 C 4 C 37.7610 33.4255 38.8605 C 5 C 37.5003 34.6590 38.2609 C 6 C 37.7709 34.8675 36.8947 C 7 C 38.9528 31.3212 38.8699 C 8 N 37.6345 36.1742 36.5057 N 9 C 37.3366 36.7181 35.3232 C 10 C 37.0507 38.0871 35.2124 C 11 O 37.0819 35.9260 34.4089 O 12 C 37.3525 39.0865 36.0899 C 13 C 36.4561 38.4398 34.1352 C 14 N 35.9470 38.7248 33.1440 N 15 C 36.8881 40.4784 35.9734 C 16 O 38.1682 38.8765 37.1186 O 17 C 38.3932 30.0311 38.9751 C 18 C 38.9320 29.0914 39.8814 C 19 C 40.0635 29.4241 40.6479 C 20 C 40.6381 30.6938 40.5223 C 21 C 40.1059 31.6279 39.6242 C 22 Cl 38.8130 33.9142 34.5296 Cl 23 Cl 38.2105 27.5902 40.1450 Cl 24 H 39.1162 31.8355 36.2469 H 25 H 37.6033 33.3288 39.8591 H 26 H 37.1417 35.4134 38.8519 H 27 H 37.6470 36.7915 37.2538 H 28 H 37.3278 40.9302 35.0777 H 29 H 37.1749 41.0791 36.8314 H 30 H 35.7960 40.5019 35.8930 H 31 H 39.0587 38.8352 36.7047 H 32 H 37.5706 29.7782 38.4237 H 33 H 40.4718 28.7465 41.2953 H 34 H 41.4391 30.9519 41.0873 H 35 H 40.5473 32.5443 39.5487 H @BOND 1 1 2 1 2 1 6 2 3 1 22 1 4 2 3 2 5 3 4 1 6 3 7 1 7 4 5 2 8 5 6 1 9 6 8 1 10 7 17 2 11 7 21 1 12 8 9 am 13 9 10 1 14 9 11 2 15 10 12 2 16 10 13 1 17 12 15 1 18 12 16 1 19 13 14 3 20 17 18 1 21 18 19 2 22 18 23 1 23 19 20 1 24 20 21 2 25 2 24 1 26 4 25 1 27 5 26 1 28 8 27 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 17 32 1 34 19 33 1 35 20 34 1 36 21 35 1 @PROPERTY_DATA Total_Score | 3.6111 Crash | -7.4928 Polar | 4.5768 FragIndex | 1 FragRMSD | 0.721 @MOLECULE BindingDB_29033 38 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C 38.0072 33.6440 36.0902 C 2 C 38.4800 32.5179 36.8212 C 3 C 38.5876 32.5351 38.2268 C 4 C 38.2196 33.7031 38.9189 C 5 C 37.7691 34.8256 38.2240 C 6 C 37.6749 34.8392 36.8110 C 7 C 39.1341 31.4505 38.9495 C 8 N 37.2387 36.0643 36.3707 N 9 C 37.4209 36.8055 35.2866 C 10 C 36.9984 38.1014 35.3306 C 11 O 37.9514 36.3953 34.2701 O 12 C 37.4370 38.9579 36.2896 C 13 C 36.1224 38.4491 34.4560 C 14 N 35.3523 38.7737 33.6696 N 15 C 36.9091 40.3018 36.4960 C 16 O 38.3770 38.5829 37.1646 O 17 C 38.5165 30.1800 38.9918 C 18 C 39.0011 29.1878 39.8726 C 19 C 40.1307 29.4412 40.6656 C 20 C 40.7710 30.6847 40.5872 C 21 C 40.2799 31.6814 39.7367 C 22 C 37.8520 33.4867 34.6163 C 23 Cl 38.2187 27.7032 40.0540 Cl 24 F 36.7331 34.1429 34.1890 F 25 F 38.9699 33.9423 33.9625 F 26 F 37.6729 32.1849 34.2057 F 27 H 38.7765 31.6669 36.3294 H 28 H 38.3054 33.7609 39.9379 H 29 H 37.5471 35.6564 38.7846 H 30 H 36.7926 36.5646 37.0656 H 31 H 37.1352 40.9177 35.6242 H 32 H 37.3469 40.7787 37.3757 H 33 H 35.8279 40.2617 36.6507 H 34 H 38.9777 37.9680 36.7002 H 35 H 37.6900 29.9989 38.4207 H 36 H 40.4847 28.7337 41.3118 H 37 H 41.5794 30.8869 41.1721 H 38 H 40.7500 32.5894 39.7179 H @BOND 1 1 2 1 2 1 6 2 3 1 22 1 4 2 3 2 5 3 4 1 6 3 7 1 7 4 5 2 8 5 6 1 9 6 8 1 10 7 17 2 11 7 21 1 12 8 9 am 13 9 10 1 14 9 11 2 15 10 12 2 16 10 13 1 17 12 15 1 18 12 16 1 19 13 14 3 20 17 18 1 21 18 19 2 22 18 23 1 23 19 20 1 24 20 21 2 25 22 24 1 26 22 25 1 27 22 26 1 28 2 27 1 29 4 28 1 30 5 29 1 31 8 30 1 32 15 31 1 33 15 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 19 36 1 38 20 37 1 39 21 38 1 @PROPERTY_DATA Total_Score | 1.9918 Crash | -9.2268 Polar | 3.6062 FragIndex | 1 FragRMSD | 0.662 @MOLECULE BindingDB_29034 35 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C 37.5415 35.0127 38.3561 C 2 C 37.8654 33.7251 38.8233 C 3 C 38.1813 32.6393 37.9522 C 4 C 37.8715 32.8854 36.5903 C 5 C 37.5014 34.1583 36.1179 C 6 C 37.4288 35.2640 36.9784 C 7 C 38.8364 31.4674 38.5277 C 8 N 37.1883 36.5347 36.5567 N 9 C 37.2498 37.0747 35.3422 C 10 C 36.9955 38.4057 35.2223 C 11 O 37.6036 36.4533 34.3463 O 12 C 37.3794 39.2843 36.1784 C 13 C 36.3248 38.7710 34.1891 C 14 N 35.7523 39.0764 33.2426 N 15 C 36.9478 40.6704 36.2541 C 16 O 38.1892 38.8777 37.1565 O 17 C 38.5733 30.0637 38.3372 C 18 C 39.1125 29.1352 39.2476 C 19 C 40.0039 29.5136 40.2641 C 20 C 40.4432 30.8362 40.3127 C 21 C 39.8791 31.7833 39.4505 C 22 Cl 37.7867 29.2890 37.0253 Cl 23 Cl 37.9260 31.7739 35.3616 Cl 24 H 37.4060 35.7671 39.0378 H 25 H 37.9316 33.6127 39.8369 H 26 H 37.2759 34.2845 35.1301 H 27 H 37.0265 37.1686 37.2659 H 28 H 37.3024 41.2043 35.3753 H 29 H 37.3444 41.1705 37.1365 H 30 H 35.8570 40.7277 36.2994 H 31 H 39.0567 38.7307 36.7228 H 32 H 38.8796 28.1440 39.1858 H 33 H 40.3884 28.8248 40.9035 H 34 H 41.1683 31.1125 40.9775 H 35 H 40.2264 32.7395 39.5558 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 4 23 1 8 5 6 1 9 6 8 1 10 7 17 2 11 7 21 1 12 8 9 am 13 9 10 1 14 9 11 2 15 10 12 2 16 10 13 1 17 12 15 1 18 12 16 1 19 13 14 3 20 17 18 1 21 17 22 1 22 18 19 2 23 19 20 1 24 20 21 2 25 1 24 1 26 2 25 1 27 5 26 1 28 8 27 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 18 32 1 34 19 33 1 35 20 34 1 36 21 35 1 @PROPERTY_DATA Total_Score | 3.0114 Crash | -7.5951 Polar | 3.6581 FragIndex | 1 FragRMSD | 0.715 @MOLECULE BindingDB_29035 35 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C 38.8836 34.1752 36.3495 C 2 C 39.2795 32.9570 36.9391 C 3 C 38.6360 32.4858 38.1082 C 4 C 37.6265 33.2687 38.6920 C 5 C 37.2705 34.5009 38.1328 C 6 C 37.8782 34.9690 36.9544 C 7 C 39.1586 31.4282 38.8902 C 8 N 37.4820 36.2091 36.5685 N 9 C 37.4594 36.8026 35.3849 C 10 C 37.0033 38.0820 35.2898 C 11 O 37.7900 36.2055 34.3554 O 12 C 37.3615 39.0453 36.1862 C 13 C 36.2025 38.3457 34.3284 C 14 N 35.5154 38.5903 33.4289 N 15 C 36.9372 40.4440 36.1024 C 16 O 38.2270 38.7570 37.1594 O 17 C 38.5254 30.1690 38.9935 C 18 C 39.0149 29.1957 39.8946 C 19 C 40.1539 29.4738 40.6735 C 20 C 40.7845 30.7275 40.5778 C 21 C 40.2778 31.7104 39.7102 C 22 Cl 38.2232 27.7115 40.0854 Cl 23 Cl 40.6184 32.1508 36.3071 Cl 24 H 39.3982 34.5174 35.5364 H 25 H 37.1738 32.9945 39.5632 H 26 H 36.6175 35.0972 38.6313 H 27 H 37.1171 36.7569 37.2721 H 28 H 37.3948 40.8781 35.1933 H 29 H 37.2871 41.0110 36.9802 H 30 H 35.8422 40.5306 36.0559 H 31 H 39.0906 38.7096 36.6932 H 32 H 37.7084 29.9485 38.4220 H 33 H 40.5077 28.7854 41.3481 H 34 H 41.6015 30.9530 41.1493 H 35 H 40.7185 32.6379 39.6855 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 23 1 5 3 4 1 6 3 7 1 7 4 5 2 8 5 6 1 9 6 8 1 10 7 17 2 11 7 21 1 12 8 9 am 13 9 10 1 14 9 11 2 15 10 12 2 16 10 13 1 17 12 15 1 18 12 16 1 19 13 14 3 20 17 18 1 21 18 19 2 22 18 22 1 23 19 20 1 24 20 21 2 25 1 24 1 26 4 25 1 27 5 26 1 28 8 27 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 17 32 1 34 19 33 1 35 20 34 1 36 21 35 1 @PROPERTY_DATA Total_Score | 0.7636 Crash | -10.0453 Polar | 4.5083 FragIndex | 1 FragRMSD | 0.783 @MOLECULE BindingDB_29036 35 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C 37.6800 34.8685 38.2118 C 2 C 38.1593 33.6940 38.8027 C 3 C 38.6268 32.6225 38.0088 C 4 C 38.5183 32.7257 36.5979 C 5 C 38.0130 33.9026 36.0066 C 6 C 37.6154 35.0036 36.8099 C 7 C 39.2083 31.5074 38.6774 C 8 N 37.1788 36.2261 36.3916 N 9 C 37.3746 36.8773 35.2568 C 10 C 36.9996 38.1841 35.2022 C 11 O 37.9289 36.3609 34.2940 O 12 C 37.3617 39.0918 36.1522 C 13 C 36.2193 38.5023 34.2445 C 14 N 35.5364 38.7795 33.3543 N 15 C 36.8408 40.4564 36.2417 C 16 O 38.2658 38.7720 37.0769 O 17 C 38.6527 30.2026 38.6506 C 18 C 39.0697 29.2589 39.6269 C 19 C 40.0889 29.5849 40.5426 C 20 C 40.7089 30.8362 40.4966 C 21 C 40.2678 31.7933 39.5768 C 22 Cl 38.3510 27.7413 39.8370 Cl 23 Cl 37.5089 29.7886 37.4604 Cl 24 H 37.4076 35.6443 38.8329 H 25 H 38.1883 33.6454 39.8254 H 26 H 38.8512 31.9600 35.9940 H 27 H 37.9380 33.9457 34.9885 H 28 H 36.7533 36.7599 37.0846 H 29 H 37.1516 41.0184 35.3518 H 30 H 37.2215 40.9711 37.1318 H 31 H 35.7452 40.4306 36.3039 H 32 H 39.1079 38.7022 36.5703 H 33 H 40.3901 28.9107 41.2506 H 34 H 41.4489 31.0745 41.1545 H 35 H 40.6873 32.7269 39.6063 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 8 1 9 7 17 2 10 7 21 1 11 8 9 am 12 9 10 1 13 9 11 2 14 10 12 2 15 10 13 1 16 12 15 1 17 12 16 1 18 13 14 3 19 17 18 1 20 17 23 1 21 18 19 2 22 18 22 1 23 19 20 1 24 20 21 2 25 1 24 1 26 2 25 1 27 4 26 1 28 5 27 1 29 8 28 1 30 15 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 19 33 1 35 20 34 1 36 21 35 1 @PROPERTY_DATA Total_Score | 1.7747 Crash | -8.6734 Polar | 4.3434 FragIndex | 1 FragRMSD | 0.647 @MOLECULE BindingDB_29037 35 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C 38.3379 34.0418 36.0383 C 2 C 38.7537 32.8152 36.5926 C 3 C 38.6128 32.5689 37.9784 C 4 C 38.0684 33.5809 38.7899 C 5 C 37.6739 34.8082 38.2437 C 6 C 37.7898 35.0564 36.8642 C 7 C 39.0509 31.3777 38.6123 C 8 N 37.3738 36.2988 36.4890 N 9 C 37.3512 36.9311 35.3195 C 10 C 36.9482 38.2352 35.2941 C 11 O 37.6768 36.3546 34.2813 O 12 C 37.3355 39.1321 36.2433 C 13 C 36.1384 38.5601 34.3756 C 14 N 35.4248 38.8705 33.5160 N 15 C 36.9066 40.5367 36.3056 C 16 O 38.2513 38.7753 37.1420 O 17 C 38.5624 30.0849 38.2577 C 18 C 38.9476 28.9668 39.0354 C 19 C 39.8073 29.1012 40.1360 C 20 C 40.3268 30.3654 40.4553 C 21 C 39.9469 31.4950 39.7032 C 22 Cl 37.5322 29.8325 36.9397 Cl 23 H 38.4491 34.1938 35.0280 H 24 H 39.1713 32.1086 35.9879 H 25 H 37.9603 33.4492 39.7945 H 26 H 37.3311 35.5277 38.8744 H 27 H 37.0443 36.8492 37.2147 H 28 H 37.3417 41.0914 35.4727 H 29 H 37.2388 41.0109 37.2360 H 30 H 35.8192 40.6119 36.2726 H 31 H 39.1017 38.7992 36.6361 H 32 H 38.6092 28.0317 38.8023 H 33 H 40.0771 28.2763 40.6815 H 34 H 40.9816 30.4578 41.2330 H 35 H 40.3120 32.4080 39.9817 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 8 1 9 7 17 2 10 7 21 1 11 8 9 am 12 9 10 1 13 9 11 2 14 10 12 2 15 10 13 1 16 12 15 1 17 12 16 1 18 13 14 3 19 17 18 1 20 17 22 1 21 18 19 2 22 19 20 1 23 20 21 2 24 1 23 1 25 2 24 1 26 4 25 1 27 5 26 1 28 8 27 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 18 32 1 34 19 33 1 35 20 34 1 36 21 35 1 @PROPERTY_DATA Total_Score | 2.9715 Crash | -7.9177 Polar | 3.9523 FragIndex | 1 FragRMSD | 0.624 @MOLECULE BindingDB_29038 35 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C 38.1691 33.7680 35.9643 C 2 C 38.5226 32.5614 36.6130 C 3 C 38.3838 32.4235 38.0084 C 4 C 37.8372 33.4873 38.7464 C 5 C 37.4873 34.6813 38.1116 C 6 C 37.6490 34.8669 36.7181 C 7 C 38.9612 31.3482 38.7137 C 8 N 37.3211 36.1538 36.3505 N 9 C 37.3869 36.8923 35.2496 C 10 C 36.9612 38.1993 35.3011 C 11 O 37.7191 36.4017 34.1786 O 12 C 37.3458 39.0633 36.2770 C 13 C 36.1597 38.5893 34.3720 C 14 N 35.4672 38.9321 33.5225 N 15 C 36.8026 40.4033 36.4699 C 16 O 38.2776 38.7114 37.1639 O 17 C 38.4608 30.0308 38.6385 C 18 C 38.9873 29.0315 39.4799 C 19 C 40.0290 29.3275 40.3705 C 20 C 40.5556 30.6276 40.4203 C 21 C 40.0204 31.6332 39.6042 C 22 Cl 38.5225 33.7892 34.3096 Cl 23 H 38.9529 31.7987 36.0793 H 24 H 37.7422 33.4246 39.7630 H 25 H 37.1362 35.4384 38.7057 H 26 H 36.9322 36.6535 37.0844 H 27 H 37.0340 41.0222 35.5992 H 28 H 37.2239 40.8896 37.3550 H 29 H 35.7169 40.3531 36.6105 H 30 H 39.1179 38.6852 36.6470 H 31 H 37.7016 29.7985 37.9954 H 32 H 38.6193 28.0823 39.4476 H 33 H 40.4201 28.5956 40.9666 H 34 H 41.3188 30.8495 41.0590 H 35 H 40.3953 32.5823 39.6829 H @BOND 1 1 2 1 2 1 6 2 3 1 22 1 4 2 3 2 5 3 4 1 6 3 7 1 7 4 5 2 8 5 6 1 9 6 8 1 10 7 17 2 11 7 21 1 12 8 9 am 13 9 10 1 14 9 11 2 15 10 12 2 16 10 13 1 17 12 15 1 18 12 16 1 19 13 14 3 20 17 18 1 21 18 19 2 22 19 20 1 23 20 21 2 24 2 23 1 25 4 24 1 26 5 25 1 27 8 26 1 28 15 27 1 29 15 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 18 32 1 34 19 33 1 35 20 34 1 36 21 35 1 @PROPERTY_DATA Total_Score | 4.9201 Crash | -6.2882 Polar | 3.7824 FragIndex | 1 FragRMSD | 0.546 @MOLECULE BindingDB_29039 42 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C 37.9677 34.8581 38.3919 C 2 C 38.4110 33.6757 38.9907 C 3 C 38.5545 32.4687 38.2454 C 4 C 38.1551 32.4912 36.8889 C 5 C 37.7214 33.6855 36.2737 C 6 C 37.6582 34.8886 37.0178 C 7 C 39.0685 31.3345 38.9131 C 8 N 37.2564 36.1081 36.5769 N 9 C 37.4152 36.6582 35.3844 C 10 C 37.0236 37.9658 35.2250 C 11 O 37.9499 36.0604 34.4469 O 12 C 37.3843 38.9526 36.0905 C 13 C 36.2373 38.1892 34.2495 C 14 N 35.5485 38.3828 33.3447 N 15 C 36.9551 40.3448 35.9528 C 16 O 38.1941 38.7069 37.1065 O 17 C 40.2009 31.4973 39.7444 C 18 C 40.6495 30.4437 40.5462 C 19 C 39.9233 29.2390 40.6151 C 20 C 38.8317 29.0272 39.7544 C 21 C 38.4025 30.0927 38.9203 C 22 O 38.0817 27.8763 39.7302 O 23 C 37.8648 27.0162 40.8822 C 24 C 36.5474 27.2695 41.6433 C 25 H 37.9014 35.6985 38.9709 H 26 H 38.6417 33.7082 39.9873 H 27 H 38.2310 31.6429 36.3169 H 28 H 37.4466 33.6786 35.2916 H 29 H 36.9360 36.7135 37.2632 H 30 H 37.4085 40.7624 35.0623 H 31 H 37.2695 40.9335 36.8111 H 32 H 35.8764 40.4074 35.8863 H 33 H 39.0889 38.6865 36.6976 H 34 H 40.7413 32.3639 39.7533 H 35 H 41.4866 30.5609 41.1208 H 36 H 40.3201 28.4760 41.1527 H 37 H 37.6118 29.9436 38.2897 H 38 H 37.8627 25.9681 40.5266 H 39 H 38.7048 27.1195 41.5897 H 40 H 36.6010 28.2637 42.0854 H 41 H 36.4027 26.5132 42.4436 H 42 H 35.6933 27.1927 40.9398 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 8 1 9 7 17 2 10 7 21 1 11 8 9 am 12 9 10 1 13 9 11 2 14 10 12 2 15 10 13 1 16 12 15 1 17 12 16 1 18 13 14 3 19 17 18 1 20 18 19 2 21 19 20 1 22 20 21 2 23 20 22 1 24 22 23 1 25 23 24 1 26 1 25 1 27 2 26 1 28 4 27 1 29 5 28 1 30 8 29 1 31 15 30 1 32 15 31 1 33 15 32 1 34 16 33 1 35 17 34 1 36 18 35 1 37 19 36 1 38 21 37 1 39 23 38 1 40 23 39 1 41 24 40 1 42 24 41 1 43 24 42 1 @PROPERTY_DATA Total_Score | 3.0227 Crash | -9.6566 Polar | 3.9103 FragIndex | 1 FragRMSD | 0.729