@MOLECULE BindingDB_13025 41 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C 28.3543 46.0013 16.9461 C 2 C 28.0071 45.3309 15.7596 C 3 C 27.8695 43.9298 15.7451 C 4 C 28.0724 43.2077 16.9375 C 5 C 28.5772 45.2801 18.1405 C 6 C 28.4521 43.8636 18.1313 C 7 C 28.9824 46.0204 19.3645 C 8 C 28.7037 43.0718 19.3621 C 9 C 28.8427 45.1885 20.6721 C 10 N 29.3833 43.8244 20.4419 N 11 S 27.4650 43.0875 14.2739 S 12 O 28.2591 41.7042 14.2489 O 13 O 25.9565 42.5972 14.4246 O 14 C 29.5684 45.8763 21.8578 C 15 N 27.7857 43.8644 12.8062 N 16 C 26.9521 44.6756 12.1050 C 17 C 27.1475 44.7290 10.7002 C 18 C 26.3483 45.5529 9.8930 C 19 C 25.3265 46.3443 10.4610 C 20 C 25.1086 46.2842 11.8581 C 21 C 25.9271 45.4788 12.6654 C 22 Cl 24.3837 47.3498 9.4780 Cl 23 O 29.0836 45.4123 23.1145 O 24 H 28.4584 47.0196 16.9245 H 25 H 27.8690 45.8736 14.9020 H 26 H 27.9699 42.1868 16.9317 H 27 H 30.0219 46.3275 19.2263 H 28 H 28.3720 46.9237 19.4647 H 29 H 27.7482 42.6990 19.7362 H 30 H 29.3378 42.2101 19.1287 H 31 H 27.7836 45.1100 20.9274 H 32 H 29.3161 43.2630 21.2980 H 33 H 30.3743 43.9124 20.2023 H 34 H 30.6477 45.6952 21.7986 H 35 H 29.3983 46.9576 21.8215 H 36 H 28.7312 43.9354 12.5788 H 37 H 27.8656 44.1407 10.2580 H 38 H 26.5148 45.5790 8.8839 H 39 H 24.3261 46.8132 12.2792 H 40 H 25.7242 45.4466 13.6631 H 41 H 29.3177 44.4613 23.1458 H @BOND 1 1 2 1 2 1 5 2 3 2 3 2 4 3 4 1 5 3 11 1 6 4 6 2 7 5 6 1 8 5 7 1 9 6 8 1 10 7 9 1 11 8 10 1 12 9 10 1 13 9 14 1 14 11 12 2 15 11 13 2 16 11 15 1 17 14 23 1 18 15 16 1 19 16 17 1 20 16 21 2 21 17 18 2 22 18 19 1 23 19 20 2 24 19 22 1 25 20 21 1 26 1 24 1 27 2 25 1 28 4 26 1 29 7 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 14 34 1 37 14 35 1 38 15 36 1 39 17 37 1 40 18 38 1 41 20 39 1 42 21 40 1 43 23 41 1 @PROPERTY_DATA Total_Score | 11.1399 Crash | -0.7024 Polar | 4.6883 FragIndex | 1 FragRMSD | 0.094 @MOLECULE BindingDB_50061310 37 39 0 0 0 SMALL NO_CHARGES @ATOM 1 S 27.4156 43.1891 14.2784 S 2 C 27.8495 43.9849 15.7646 C 3 N 27.7933 44.0095 12.8535 N 4 O 28.1739 41.7927 14.2025 O 5 O 25.8912 42.7296 14.2921 O 6 C 28.0005 43.2367 16.9496 C 7 C 28.4111 43.8595 18.1503 C 8 N 28.7046 43.8411 20.6214 N 9 C 28.6966 45.2493 18.1613 C 10 C 28.0765 45.3734 15.7952 C 11 C 28.4980 45.9997 16.9810 C 12 C 26.9523 44.7954 12.1236 C 13 C 25.2699 46.3634 10.4461 C 14 C 28.5733 43.0407 19.3831 C 15 Cl 24.2714 47.2956 9.4433 Cl 16 C 27.1537 44.8276 10.7252 C 17 C 25.8961 45.5707 12.6741 C 18 C 25.0716 46.3507 11.8395 C 19 C 26.3158 45.5947 9.8935 C 20 C 29.6544 44.9578 20.5073 C 21 C 29.2086 45.9265 19.3823 C 22 H 28.6910 43.8726 12.5005 H 23 H 27.8328 42.2259 16.9408 H 24 H 27.7870 44.2289 20.8552 H 25 H 28.9966 43.2164 21.3758 H 26 H 27.9625 45.9364 14.9509 H 27 H 28.6772 47.0058 16.9700 H 28 H 27.7073 42.3867 19.5153 H 29 H 29.4605 42.4044 19.2710 H 30 H 27.9082 44.2772 10.2972 H 31 H 25.7277 45.5933 13.6847 H 32 H 24.3274 46.9149 12.2571 H 33 H 26.4580 45.5695 8.8823 H 34 H 29.7017 45.4927 21.4608 H 35 H 30.6543 44.5702 20.2925 H 36 H 30.0709 46.5441 19.1127 H 37 H 28.4292 46.5920 19.7633 H @BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 1 5 2 5 2 6 1 6 2 10 2 7 3 12 1 8 6 7 2 9 7 9 1 10 7 14 1 11 8 14 1 12 8 20 1 13 9 11 2 14 9 21 1 15 10 11 1 16 12 16 1 17 12 17 2 18 13 15 1 19 13 18 2 20 13 19 1 21 16 19 2 22 17 18 1 23 20 21 1 24 3 22 1 25 6 23 1 26 8 24 1 27 8 25 1 28 10 26 1 29 11 27 1 30 14 28 1 31 14 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 19 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 21 37 1 @PROPERTY_DATA Total_Score | 8.2528 Crash | -0.7974 Polar | 3.1812 FragIndex | 1 FragRMSD | 0.269 @MOLECULE BindingDB_50081954 40 42 0 0 0 SMALL NO_CHARGES @ATOM 1 S 27.4740 43.2352 14.3155 S 2 C 27.8768 44.0297 15.8100 C 3 N 27.8506 44.0537 12.8842 N 4 C 28.4609 43.9233 18.1999 C 5 N 29.3790 43.8542 20.5224 N 6 C 28.5571 45.3394 18.2393 C 7 O 28.2167 41.8316 14.2142 O 8 O 25.9453 42.7935 14.3176 O 9 C 28.0951 43.2844 16.9898 C 10 C 28.7329 43.1102 19.4159 C 11 C 28.9656 46.0482 19.4830 C 12 C 27.9925 45.4318 15.8560 C 13 C 28.3234 46.0806 17.0584 C 14 C 26.9875 44.7949 12.1321 C 15 C 28.7955 45.1953 20.7727 C 16 C 25.2832 46.3101 10.4362 C 17 Cl 24.2672 47.2138 9.4295 Cl 18 C 27.2011 44.8309 10.7343 C 19 C 25.9125 45.5470 12.6666 C 20 C 25.0742 46.3036 11.8277 C 21 C 26.3420 45.5571 9.8907 C 22 F 29.2285 45.1598 23.1489 F 23 C 29.4634 45.8715 21.9973 C 24 H 28.7130 43.8443 12.4850 H 25 H 29.3189 43.2756 21.3626 H 26 H 30.3678 43.9824 20.2909 H 27 H 28.0096 42.2653 16.9671 H 28 H 27.7928 42.6816 19.7764 H 29 H 29.3998 42.2826 19.1588 H 30 H 30.0161 46.3365 19.3650 H 31 H 28.3828 46.9669 19.5891 H 32 H 27.8387 45.9952 15.0166 H 33 H 28.3956 47.1021 17.0675 H 34 H 27.7271 45.0821 20.9866 H 35 H 27.9732 44.3000 10.3176 H 36 H 25.7509 45.5756 13.6757 H 37 H 24.3157 46.8531 12.2386 H 38 H 26.4907 45.5270 8.8813 H 39 H 30.5439 45.9425 21.8512 H 40 H 29.0647 46.8790 22.1354 H @BOND 1 1 2 1 2 1 3 1 3 1 7 2 4 1 8 2 5 2 9 1 6 2 12 2 7 3 14 1 8 4 6 1 9 4 9 2 10 4 10 1 11 5 10 1 12 5 15 1 13 6 11 1 14 6 13 2 15 11 15 1 16 12 13 1 17 14 18 1 18 14 19 2 19 15 23 1 20 16 17 1 21 16 20 2 22 16 21 1 23 18 21 2 24 19 20 1 25 22 23 1 26 3 24 1 27 5 25 1 28 5 26 1 29 9 27 1 30 10 28 1 31 10 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 13 33 1 36 15 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 23 39 1 42 23 40 1 @PROPERTY_DATA Total_Score | 9.9565 Crash | -0.7322 Polar | 3.2057 FragIndex | 1 FragRMSD | 0.092 @MOLECULE BindingDB_50151336 40 42 0 0 0 SMALL NO_CHARGES @ATOM 1 S 27.5300 43.3226 14.4617 S 2 C 28.0181 44.0850 15.9519 C 3 N 27.9205 44.1257 13.0305 N 4 C 28.8013 43.9361 18.2776 C 5 N 29.8156 43.8116 20.5769 N 6 C 28.7791 45.3501 18.3850 C 7 O 28.2134 41.8909 14.3278 O 8 O 25.9826 42.9609 14.5073 O 9 C 28.3954 43.3179 17.0728 C 10 C 29.2464 43.0874 19.4144 C 11 C 29.2207 46.0323 19.6387 C 12 C 28.0249 45.4905 16.0517 C 13 C 28.3996 46.1170 17.2552 C 14 C 27.0559 44.8050 12.2237 C 15 C 29.2210 45.1206 20.9083 C 16 C 25.3539 46.1537 10.3998 C 17 F 24.5663 46.7637 9.5581 F 18 C 27.3363 44.8073 10.8404 C 19 C 25.9122 45.5041 12.6841 C 20 C 26.4901 45.4696 9.9325 C 21 C 25.0686 46.1730 11.7763 C 22 F 27.4885 45.9860 22.3655 F 23 C 27.8370 44.9166 21.5747 C 24 H 28.7864 43.9205 12.6517 H 25 H 29.7242 43.2065 21.3971 H 26 H 30.8173 43.9559 20.4178 H 27 H 28.3903 42.2988 17.0071 H 28 H 28.4031 42.4891 19.7582 H 29 H 30.0246 42.4099 19.0655 H 30 H 30.2459 46.3741 19.4596 H 31 H 28.6003 46.9129 19.8280 H 32 H 27.7565 46.0752 15.2565 H 33 H 28.3984 47.1371 17.3087 H 34 H 29.8658 45.5906 21.6525 H 35 H 28.1580 44.3173 10.4777 H 36 H 25.6987 45.5511 13.6795 H 37 H 26.7001 45.4436 8.9312 H 38 H 24.2502 46.6811 12.1250 H 39 H 27.0649 44.7721 20.8135 H 40 H 27.8680 44.0236 22.2088 H @BOND 1 1 2 1 2 1 3 1 3 1 7 2 4 1 8 2 5 2 9 1 6 2 12 2 7 3 14 1 8 4 6 1 9 4 9 2 10 4 10 1 11 5 10 1 12 5 15 1 13 6 11 1 14 6 13 2 15 11 15 1 16 12 13 1 17 14 18 1 18 14 19 2 19 15 23 1 20 16 17 1 21 16 20 1 22 16 21 2 23 18 20 2 24 19 21 1 25 22 23 1 26 3 24 1 27 5 25 1 28 5 26 1 29 9 27 1 30 10 28 1 31 10 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 13 33 1 36 15 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 23 39 1 42 23 40 1 @PROPERTY_DATA Total_Score | 8.7361 Crash | -1.2418 Polar | 3.2427 FragIndex | 1 FragRMSD | 0.517 @MOLECULE BindingDB_50151345 40 42 0 0 0 SMALL NO_CHARGES @ATOM 1 S 27.5822 43.1111 14.2875 S 2 N 28.1577 43.8336 12.8722 N 3 C 27.9661 43.9263 15.7794 C 4 C 28.4734 43.8328 18.1763 C 5 N 28.6883 43.8303 20.6495 N 6 C 28.7094 45.2332 18.1865 C 7 O 28.2407 41.6640 14.3046 O 8 O 26.0311 42.7874 14.1873 O 9 C 28.1260 43.1884 16.9697 C 10 C 28.6119 43.0228 19.4146 C 11 C 27.4146 44.5124 11.9568 C 12 C 29.1716 45.9383 19.4165 C 13 C 28.1402 45.3224 15.8035 C 14 C 26.2803 45.2955 12.2629 C 15 C 28.4976 45.9691 16.9998 C 16 C 29.6064 44.9867 20.5721 C 17 C 25.5451 45.9320 11.2448 C 18 Cl 24.1816 46.8456 11.6362 Cl 19 F 28.4635 46.2626 22.2908 F 20 C 27.0906 45.0545 9.5828 C 21 C 27.8197 44.4144 10.6070 C 22 C 29.6702 45.6886 21.9533 C 23 C 25.9475 45.8058 9.9042 C 24 H 29.0757 43.6412 12.6292 H 25 H 27.7493 44.1810 20.8563 H 26 H 28.9799 43.2199 21.4165 H 27 H 27.9823 42.1741 16.9592 H 28 H 27.7472 42.3673 19.5188 H 29 H 29.5052 42.3896 19.3405 H 30 H 30.0345 46.5561 19.1545 H 31 H 28.3728 46.5973 19.7514 H 32 H 28.0186 45.8801 14.9557 H 33 H 25.9843 45.4124 13.2325 H 34 H 28.6265 46.9848 16.9954 H 35 H 30.6110 44.6093 20.3558 H 36 H 27.3889 44.9649 8.6099 H 37 H 28.6486 43.8627 10.3472 H 38 H 29.9307 44.9569 22.7232 H 39 H 30.4362 46.4708 21.9459 H 40 H 25.4137 46.2580 9.1599 H @BOND 1 1 2 1 2 1 3 1 3 1 7 2 4 1 8 2 5 2 11 1 6 3 9 1 7 3 13 2 8 4 6 1 9 4 9 2 10 4 10 1 11 5 10 1 12 5 16 1 13 6 12 1 14 6 15 2 15 11 14 2 16 11 21 1 17 12 16 1 18 13 15 1 19 14 17 1 20 16 22 1 21 17 18 1 22 17 23 2 23 19 22 1 24 20 21 2 25 20 23 1 26 2 24 1 27 5 25 1 28 5 26 1 29 9 27 1 30 10 28 1 31 10 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 20 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 23 40 1 @PROPERTY_DATA Total_Score | 8.2846 Crash | -1.8534 Polar | 3.0941 FragIndex | 1 FragRMSD | 0.520 @MOLECULE BindingDB_50158757 40 41 0 0 0 SMALL NO_CHARGES @ATOM 1 S 27.5698 43.0136 14.2714 S 2 C 27.9708 43.8727 15.7368 C 3 C 28.5510 43.8495 18.1254 C 4 N 29.4073 43.8607 20.4687 N 5 C 28.6365 45.2662 18.1102 C 6 C 28.2008 43.1675 16.9361 C 7 O 28.1394 41.5336 14.2810 O 8 O 25.9843 42.8300 14.2680 O 9 N 28.0689 43.7453 12.8392 N 10 C 28.7935 43.0756 19.3691 C 11 C 29.0027 46.0234 19.3345 C 12 C 28.0761 45.2756 15.7295 C 13 C 28.4080 45.9679 16.9056 C 14 C 28.8198 45.2099 20.6558 C 15 O 29.0232 45.3925 23.1096 O 16 C 27.2031 44.4771 11.9754 C 17 C 29.4702 45.9298 21.8692 C 18 C 27.8597 44.6825 10.5869 C 19 C 26.8296 44.8875 9.4528 C 20 H 29.3201 43.3031 21.3243 H 21 H 30.4066 43.9664 20.2626 H 22 H 28.1316 42.1462 16.9494 H 23 H 29.0241 43.7765 12.6606 H 24 H 27.8469 42.6658 19.7215 H 25 H 29.4661 42.2419 19.1570 H 26 H 30.0468 46.3370 19.2334 H 27 H 28.3847 46.9248 19.4021 H 28 H 27.9210 45.8045 14.8675 H 29 H 28.4811 46.9875 16.8764 H 30 H 27.7463 45.1098 20.8529 H 31 H 29.3672 44.4807 23.1478 H 32 H 26.2620 43.9308 11.8596 H 33 H 26.9917 45.4457 12.4311 H 34 H 30.5552 45.8343 21.8162 H 35 H 29.2103 46.9903 21.8552 H 36 H 28.5305 45.5403 10.6225 H 37 H 28.4548 43.7995 10.3351 H 38 H 26.2617 43.9622 9.3182 H 39 H 27.3373 45.1179 8.5120 H 40 H 26.1384 45.7015 9.6873 H @BOND 1 1 2 1 2 1 7 2 3 1 8 2 4 1 9 1 5 2 6 1 6 2 12 2 7 3 5 1 8 3 6 2 9 3 10 1 10 4 10 1 11 4 14 1 12 5 11 1 13 5 13 2 14 9 16 1 15 11 14 1 16 12 13 1 17 14 17 1 18 15 17 1 19 16 18 1 20 18 19 1 21 4 20 1 22 4 21 1 23 6 22 1 24 9 23 1 25 10 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 18 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 19 40 1 @PROPERTY_DATA Total_Score | 10.7545 Crash | -0.8568 Polar | 4.6657 FragIndex | 1 FragRMSD | 0.228 @MOLECULE BindingDB_50186668 40 42 0 0 0 SMALL NO_CHARGES @ATOM 1 C 28.0218 45.3918 15.9016 C 2 C 27.8611 43.9946 15.8343 C 3 C 28.1211 43.2166 16.9811 C 4 C 28.4670 45.9973 17.0894 C 5 C 28.7729 45.2198 18.2310 C 6 C 28.5951 43.8134 18.1719 C 7 C 28.9084 42.9609 19.3439 C 8 N 29.8775 43.5756 20.2751 N 9 C 29.6106 44.9786 20.6741 C 10 C 29.3482 45.8910 19.4298 C 11 C 28.5335 45.0589 21.7923 C 12 S 27.3961 43.2288 14.3398 S 13 N 27.7892 44.0400 12.9123 N 14 O 28.1375 41.8266 14.2299 O 15 O 25.8650 42.7980 14.3552 O 16 C 26.9450 44.7996 12.1584 C 17 C 25.8753 45.5651 12.6836 C 18 C 25.0492 46.3265 11.8357 C 19 C 25.2714 46.3275 10.4456 C 20 C 26.3325 45.5703 9.9138 C 21 C 27.1705 44.8277 10.7655 C 22 Cl 24.2709 47.2353 9.4252 Cl 23 F 28.5815 46.2758 22.4292 F 24 F 27.2617 44.8902 21.3075 F 25 H 27.8359 45.9772 15.0840 H 26 H 27.9967 42.2009 16.9405 H 27 H 28.5908 47.0128 17.1064 H 28 H 27.9831 42.7263 19.8715 H 29 H 29.3477 42.0177 19.0142 H 30 H 29.9007 42.9921 21.1133 H 31 H 30.8007 43.5439 19.8363 H 32 H 30.5416 45.3210 21.1384 H 33 H 30.3029 46.3198 19.1165 H 34 H 28.7011 46.7241 19.7141 H 35 H 28.7237 44.2812 22.5385 H 36 H 28.6688 43.8580 12.5392 H 37 H 25.6969 45.5907 13.6897 H 38 H 24.2886 46.8813 12.2380 H 39 H 26.4975 45.5497 8.9046 H 40 H 27.9366 44.2843 10.3544 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 12 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 11 1 14 11 23 1 15 11 24 1 16 12 13 1 17 12 14 2 18 12 15 2 19 13 16 1 20 16 17 2 21 16 21 1 22 17 18 1 23 18 19 2 24 19 20 1 25 19 22 1 26 20 21 2 27 1 25 1 28 3 26 1 29 4 27 1 30 7 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 11 35 1 38 13 36 1 39 17 37 1 40 18 38 1 41 20 39 1 42 21 40 1 @PROPERTY_DATA Total_Score | 9.8286 Crash | -0.7928 Polar | 4.0780 FragIndex | 1 FragRMSD | 0.386