@MOLECULE BindingDB_14245 27 28 0 0 0 SMALL NO_CHARGES @ATOM 1 C 44.7237 14.9008 1.0255 C 2 C 45.6595 14.5175 2.0049 C 3 C 46.0269 13.1606 1.9378 C 4 C 45.3952 12.4185 0.9312 C 5 S 44.3584 13.4982 0.0945 S 6 O 46.2006 15.4054 2.9035 O 7 C 45.7424 15.2386 4.2614 C 8 C 45.5924 16.5715 4.8635 C 9 O 46.5997 17.1064 5.5949 O 10 O 44.3469 17.0400 5.0918 O 11 C 44.1568 16.1662 0.7962 C 12 O 43.2314 16.3592 -0.1691 O 13 O 44.4587 17.2331 1.5631 O 14 Br 47.1894 12.3836 3.1569 Br 15 C 45.6029 11.0807 0.5736 C 16 C 46.9124 10.6184 0.2778 C 17 C 47.1281 9.2902 -0.1145 C 18 C 46.0469 8.3909 -0.2075 C 19 C 44.7399 8.8412 0.0902 C 20 C 44.5176 10.1751 0.4597 C 21 H 44.7773 14.7140 4.3212 H 22 H 46.4788 14.6632 4.8261 H 23 H 47.7077 11.2578 0.3279 H 24 H 48.0747 8.9696 -0.3410 H 25 H 46.2068 7.4266 -0.4891 H 26 H 43.9521 8.1937 0.0045 H 27 H 43.5627 10.4846 0.6616 H @BOND 1 1 2 2 2 1 5 1 3 1 11 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 14 1 8 4 5 1 9 4 15 1 10 6 7 1 11 7 8 1 12 8 9 2 13 8 10 1 14 11 12 2 15 11 13 1 16 15 16 2 17 15 20 1 18 16 17 1 19 17 18 2 20 18 19 1 21 19 20 2 22 7 21 1 23 7 22 1 24 16 23 1 25 17 24 1 26 18 25 1 27 19 26 1 28 20 27 1 @PROPERTY_DATA Total_Score | 8.4435 Crash | -1.2027 Polar | 7.7996 FragIndex | 1 FragRMSD | 1.036 @MOLECULE BindingDB_14247 26 27 0 0 0 SMALL NO_CHARGES @ATOM 1 C 44.6899 14.9306 1.0429 C 2 C 45.6414 14.5384 1.9960 C 3 C 46.0050 13.1778 1.9214 C 4 C 45.3718 12.4510 0.9001 C 5 S 44.3071 13.5403 0.1085 S 6 O 46.1781 15.4228 2.8921 O 7 C 45.8204 15.1775 4.2668 C 8 C 45.6051 16.4769 4.9266 C 9 O 46.6083 17.1065 5.5913 O 10 O 44.3548 16.9837 5.0154 O 11 C 44.1202 16.2008 0.8412 C 12 O 44.5305 17.2880 1.5286 O 13 O 43.1324 16.3850 -0.0587 O 14 Br 47.1533 12.3816 3.1591 Br 15 C 45.5829 11.1033 0.5362 C 16 C 44.7350 8.8597 0.0669 C 17 C 44.5018 10.1997 0.4149 C 18 C 46.8836 10.6232 0.2711 C 19 C 46.0542 8.4380 -0.1635 C 20 N 47.0766 9.3271 -0.0651 N 21 H 44.9047 14.5756 4.3800 H 22 H 46.6416 14.6580 4.7799 H 23 H 43.9613 8.1987 -0.0088 H 24 H 43.5409 10.5078 0.6008 H 25 H 47.6934 11.2420 0.3155 H 26 H 46.2565 7.4660 -0.4197 H @BOND 1 1 2 2 2 1 5 1 3 1 11 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 14 1 8 4 5 1 9 4 15 1 10 6 7 1 11 7 8 1 12 8 9 2 13 8 10 1 14 11 12 2 15 11 13 1 16 15 17 2 17 15 18 1 18 16 17 1 19 16 19 2 20 18 20 2 21 19 20 1 22 7 21 1 23 7 22 1 24 16 23 1 25 17 24 1 26 18 25 1 27 19 26 1 @PROPERTY_DATA Total_Score | 7.9316 Crash | -1.1913 Polar | 7.4981 FragIndex | 1 FragRMSD | 1.285 @MOLECULE BindingDB_14248 33 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C 44.8089 14.9899 1.0165 C 2 C 45.5678 14.5458 2.1036 C 3 C 46.0170 13.2143 1.9809 C 4 C 45.6759 12.5419 0.7987 C 5 S 44.7674 13.6897 -0.1052 S 6 O 45.8169 15.3098 3.2286 O 7 C 46.8074 16.3485 3.0877 C 8 C 47.3581 16.7479 4.3962 C 9 O 48.5194 17.4528 4.4644 O 10 O 46.8411 16.2907 5.5683 O 11 C 44.1700 16.2244 0.8165 C 12 O 43.9364 17.0719 1.8466 O 13 O 43.6395 16.5476 -0.3815 O 14 Br 47.0359 12.4373 3.3287 Br 15 C 46.0154 11.2284 0.3317 C 16 C 46.6620 9.7839 -1.5433 C 17 C 46.3232 11.0457 -1.0399 C 18 C 46.0897 10.0960 1.1832 C 19 C 46.5029 8.8346 0.6952 C 20 C 46.7622 8.6652 -0.6927 C 21 C 47.1395 7.3996 -1.1698 C 22 C 46.7147 7.7251 1.5368 C 23 C 47.1004 6.5300 1.0300 C 24 C 47.2946 6.3701 -0.3106 C 25 H 47.6476 16.0182 2.4673 H 26 H 46.3683 17.2373 2.6196 H 27 H 46.8773 9.6834 -2.5342 H 28 H 46.3134 11.8436 -1.6966 H 29 H 45.8412 10.1860 2.1673 H 30 H 47.3063 7.2587 -2.1391 H 31 H 46.6438 7.8283 2.5285 H 32 H 47.2735 5.7685 1.6402 H 33 H 47.5651 5.4848 -0.6616 H @BOND 1 1 2 2 2 1 5 1 3 1 11 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 14 1 8 4 5 1 9 4 15 1 10 6 7 1 11 7 8 1 12 8 9 2 13 8 10 1 14 11 12 2 15 11 13 1 16 15 17 2 17 15 18 1 18 16 17 1 19 16 20 2 20 18 19 2 21 19 20 1 22 19 22 1 23 20 21 1 24 21 24 2 25 22 23 2 26 23 24 1 27 7 25 1 28 7 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 21 30 1 33 22 31 1 34 23 32 1 35 24 33 1 @PROPERTY_DATA Total_Score | 7.3602 Crash | -1.3962 Polar | 6.4138 FragIndex | 1 FragRMSD | 1.116 @MOLECULE BindingDB_14250 28 29 0 0 0 SMALL NO_CHARGES @ATOM 1 C 44.7893 14.9356 0.9994 C 2 C 45.7266 14.5430 1.9697 C 3 C 46.1561 13.2004 1.8635 C 4 C 45.5516 12.4758 0.8299 C 5 S 44.4708 13.5515 0.0301 S 6 O 46.1781 15.4088 2.9267 O 7 C 45.6156 15.1984 4.2369 C 8 C 45.4708 16.5225 4.8647 C 9 O 46.5026 17.0566 5.5610 O 10 O 44.2341 17.0015 5.1179 O 11 C 44.1677 16.1841 0.8179 C 12 O 43.2812 16.3691 -0.1856 O 13 O 44.3861 17.2220 1.6581 O 14 Br 47.3187 12.4157 3.0870 Br 15 C 45.7499 11.1245 0.4850 C 16 C 47.2554 9.2870 -0.1021 C 17 C 47.0535 10.6290 0.2569 C 18 C 44.6494 10.2467 0.3541 C 19 C 44.8504 8.9020 -0.0007 C 20 C 46.1548 8.4198 -0.2328 C 21 O 46.3669 7.1306 -0.5846 O 22 H 44.6297 14.7134 4.2089 H 23 H 46.2944 14.5858 4.8341 H 24 H 48.2018 8.9442 -0.2750 H 25 H 47.8674 11.2438 0.3319 H 26 H 43.6968 10.5773 0.5303 H 27 H 44.0497 8.2730 -0.0887 H 28 H 46.1884 7.1016 -1.5489 H @BOND 1 1 2 2 2 1 5 1 3 1 11 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 14 1 8 4 5 1 9 4 15 1 10 6 7 1 11 7 8 1 12 8 9 2 13 8 10 1 14 11 12 2 15 11 13 1 16 15 17 1 17 15 18 2 18 16 17 2 19 16 20 1 20 18 19 1 21 19 20 2 22 20 21 1 23 7 22 1 24 7 23 1 25 16 24 1 26 17 25 1 27 18 26 1 28 19 27 1 29 21 28 1 @PROPERTY_DATA Total_Score | 7.5922 Crash | -1.6238 Polar | 7.8275 FragIndex | 1 FragRMSD | 1.079 @MOLECULE BindingDB_14251 31 32 0 0 0 SMALL NO_CHARGES @ATOM 1 C 44.7193 14.9378 1.0192 C 2 C 45.6520 14.5643 1.9953 C 3 C 46.0660 13.2181 1.9126 C 4 C 45.4911 12.4833 0.8627 C 5 S 44.4179 13.5514 0.0469 S 6 O 46.1461 15.4486 2.9122 O 7 C 45.6843 15.2545 4.2626 C 8 C 45.5431 16.5847 4.8728 C 9 O 46.5713 17.1018 5.5874 O 10 O 44.3065 17.0526 5.1296 O 11 C 44.1208 16.1923 0.8197 C 12 O 43.2331 16.3881 -0.1798 O 13 O 44.3981 17.2538 1.6053 O 14 Br 47.2171 12.4436 3.1539 Br 15 C 45.7818 11.1564 0.4872 C 16 C 47.4213 9.4583 -0.1721 C 17 C 47.1135 10.7820 0.1770 C 18 C 44.7659 10.1769 0.4242 C 19 C 45.0833 8.8435 0.0896 C 20 C 46.4146 8.4758 -0.1865 C 21 O 46.7112 7.1866 -0.5332 O 22 C 47.4189 6.4509 0.4832 C 23 H 44.7112 14.7448 4.3042 H 24 H 46.4097 14.6695 4.8257 H 25 H 48.3794 9.2086 -0.4107 H 26 H 47.8616 11.4781 0.1924 H 27 H 43.7947 10.4195 0.6484 H 28 H 44.3357 8.1469 0.0532 H 29 H 48.4041 6.8863 0.6763 H 30 H 47.5651 5.4331 0.1251 H 31 H 46.8519 6.4052 1.4171 H @BOND 1 1 2 2 2 1 5 1 3 1 11 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 14 1 8 4 5 1 9 4 15 1 10 6 7 1 11 7 8 1 12 8 9 2 13 8 10 1 14 11 12 2 15 11 13 1 16 15 17 1 17 15 18 2 18 16 17 2 19 16 20 1 20 18 19 1 21 19 20 2 22 20 21 1 23 21 22 1 24 7 23 1 25 7 24 1 26 16 25 1 27 17 26 1 28 18 27 1 29 19 28 1 30 22 29 1 31 22 30 1 32 22 31 1 @PROPERTY_DATA Total_Score | 8.4898 Crash | -1.3086 Polar | 7.8068 FragIndex | 1 FragRMSD | 1.055 @MOLECULE BindingDB_14252 28 29 0 0 0 SMALL NO_CHARGES @ATOM 1 C 44.7234 14.9712 1.0726 C 2 C 45.5271 14.5802 2.1575 C 3 C 45.8989 13.2191 2.1372 C 4 C 45.4657 12.4915 1.0175 C 5 S 44.5358 13.5848 0.0709 S 6 O 45.8309 15.4071 3.2091 O 7 C 47.1065 16.0712 3.0908 C 8 C 47.4361 16.7524 4.3545 C 9 O 48.5712 17.4888 4.4010 O 10 O 47.0463 16.1802 5.5185 O 11 C 44.1423 16.2227 0.8221 C 12 O 43.4055 16.4319 -0.2886 O 13 O 44.2252 17.2381 1.7025 O 14 Br 46.8001 12.4567 3.5712 Br 15 C 45.6834 11.1323 0.6942 C 16 C 47.1943 9.2137 0.4502 C 17 C 46.9800 10.5672 0.7640 C 18 C 44.6098 10.3064 0.2688 C 19 C 44.8178 8.9508 -0.0488 C 20 C 46.1120 8.4066 0.0551 C 21 O 43.7795 8.1706 -0.4529 O 22 H 47.9146 15.3611 2.8711 H 23 H 47.0702 16.8207 2.2918 H 24 H 48.1358 8.8198 0.4930 H 25 H 47.7853 11.1419 1.0188 H 26 H 43.6611 10.6849 0.1948 H 27 H 46.2694 7.4272 -0.1839 H 28 H 43.2829 8.7203 -1.0945 H @BOND 1 1 2 2 2 1 5 1 3 1 11 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 14 1 8 4 5 1 9 4 15 1 10 6 7 1 11 7 8 1 12 8 9 2 13 8 10 1 14 11 12 2 15 11 13 1 16 15 17 1 17 15 18 2 18 16 17 2 19 16 20 1 20 18 19 1 21 19 20 2 22 19 21 1 23 7 22 1 24 7 23 1 25 16 24 1 26 17 25 1 27 18 26 1 28 20 27 1 29 21 28 1 @PROPERTY_DATA Total_Score | 7.5993 Crash | -1.0113 Polar | 6.6631 FragIndex | 1 FragRMSD | 0.111 @MOLECULE BindingDB_14254 29 30 0 0 0 SMALL NO_CHARGES @ATOM 1 C 44.6209 14.8534 1.1135 C 2 C 45.5855 14.4418 2.0438 C 3 C 45.9285 13.0767 1.9497 C 4 C 45.3088 12.3663 0.9095 C 5 S 44.2369 13.4792 0.1509 S 6 O 46.2273 15.2964 2.9029 O 7 C 45.8635 15.2015 4.2917 C 8 C 45.6435 16.5368 4.8668 C 9 O 46.6284 17.1181 5.5807 O 10 O 44.3897 17.0079 5.0365 O 11 C 44.1042 16.1414 0.9144 C 12 O 44.8205 17.2376 1.2335 O 13 O 42.9176 16.3363 0.3089 O 14 Br 47.0374 12.2650 3.2025 Br 15 C 45.6109 11.0637 0.4360 C 16 C 47.2865 9.4470 -0.3472 C 17 C 46.9573 10.7045 0.1864 C 18 C 44.5984 10.1278 0.1190 C 19 C 44.9268 8.8655 -0.4203 C 20 C 46.2729 8.5246 -0.6649 C 21 N 46.6195 7.3486 -1.2227 N 22 H 44.9922 14.5600 4.4588 H 23 H 46.6996 14.7384 4.8151 H 24 H 48.2679 9.2209 -0.5289 H 25 H 47.7162 11.3698 0.3536 H 26 H 43.6143 10.3578 0.2781 H 27 H 44.1801 8.2032 -0.6457 H 28 H 45.9551 6.6938 -1.4878 H 29 H 47.5565 7.1569 -1.3837 H @BOND 1 1 2 2 2 1 5 1 3 1 11 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 14 1 8 4 5 1 9 4 15 1 10 6 7 1 11 7 8 1 12 8 9 2 13 8 10 1 14 11 12 2 15 11 13 1 16 15 17 2 17 15 18 1 18 16 17 1 19 16 20 2 20 18 19 2 21 19 20 1 22 20 21 1 23 7 22 1 24 7 23 1 25 16 24 1 26 17 25 1 27 18 26 1 28 19 27 1 29 21 28 1 30 21 29 1 @PROPERTY_DATA Total_Score | 8.7951 Crash | -1.1077 Polar | 8.5662 FragIndex | 1 FragRMSD | 1.242 @MOLECULE BindingDB_14255 35 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C 44.6377 14.9239 1.0411 C 2 C 45.5673 14.5650 2.0277 C 3 C 45.9541 13.2080 1.9929 C 4 C 45.3950 12.4587 0.9491 C 5 S 44.3336 13.5195 0.0949 S 6 O 46.0993 15.4961 2.8787 O 7 C 45.8623 15.3166 4.2836 C 8 C 45.6838 16.6650 4.8582 C 9 O 44.4229 17.1220 5.0009 O 10 O 46.6042 17.1656 5.7269 O 11 C 44.0872 16.1942 0.7965 C 12 O 43.1563 16.3804 -0.1602 O 13 O 44.3805 17.2686 1.5567 O 14 Br 47.0969 12.4681 3.2611 Br 15 C 45.7127 11.1467 0.5800 C 16 C 45.1198 8.8169 0.0810 C 17 C 44.7464 10.1133 0.4787 C 18 C 47.0548 10.8394 0.2669 C 19 C 47.4420 9.5427 -0.0791 C 20 C 46.4810 8.5065 -0.1834 C 21 N 46.8605 7.2649 -0.5748 N 22 C 46.7630 6.9203 -1.9655 C 23 C 47.4439 6.3607 0.3846 C 24 H 44.9562 14.7130 4.5063 H 25 H 46.7268 14.8361 4.7550 H 26 H 44.4026 8.0888 0.0160 H 27 H 43.7661 10.3079 0.6977 H 28 H 47.7723 11.5636 0.2905 H 29 H 48.4183 9.3639 -0.3202 H 30 H 45.7184 6.9316 -2.3006 H 31 H 47.1778 5.9337 -2.1907 H 32 H 47.3217 7.6470 -2.5649 H 33 H 48.3606 6.7775 0.8166 H 34 H 47.6985 5.3882 -0.0455 H 35 H 46.7326 6.1809 1.1910 H @BOND 1 1 2 2 2 1 5 1 3 1 11 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 14 1 8 4 5 1 9 4 15 1 10 6 7 1 11 7 8 1 12 8 9 2 13 8 10 1 14 11 12 2 15 11 13 1 16 15 17 2 17 15 18 1 18 16 17 1 19 16 20 2 20 18 19 2 21 19 20 1 22 20 21 1 23 21 22 1 24 21 23 1 25 7 24 1 26 7 25 1 27 16 26 1 28 17 27 1 29 18 28 1 30 19 29 1 31 22 30 1 32 22 31 1 33 22 32 1 34 23 33 1 35 23 34 1 36 23 35 1 @PROPERTY_DATA Total_Score | 9.2066 Crash | -1.2577 Polar | 7.7834 FragIndex | 1 FragRMSD | 1.150 @MOLECULE BindingDB_14256 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C 44.7446 14.9842 1.1070 C 2 C 45.4976 14.6014 2.2313 C 3 C 45.9343 13.2612 2.1957 C 4 C 45.5906 12.5562 1.0364 C 5 S 44.6854 13.6296 0.0495 S 6 O 45.7613 15.4359 3.2860 O 7 C 46.9527 16.2341 3.1226 C 8 C 47.4040 16.7755 4.4128 C 9 O 48.5298 17.5315 4.4711 O 10 O 46.9144 16.3223 5.5867 O 11 C 44.1431 16.2247 0.8504 C 12 O 44.0698 17.1908 1.7899 O 13 O 43.5217 16.4637 -0.3282 O 14 Br 46.8707 12.4762 3.5993 Br 15 C 45.9526 11.2442 0.6925 C 16 C 47.6439 9.6647 -0.0778 C 17 C 47.2785 10.9655 0.3039 C 18 C 45.0089 10.1931 0.7369 C 19 C 45.3822 8.8896 0.3630 C 20 C 46.6993 8.6090 -0.0610 C 21 N 47.0284 7.3299 -0.3629 N 22 C 47.4823 6.8609 -1.5171 C 23 C 47.8703 5.4791 -1.6304 C 24 O 47.5268 7.5722 -2.5150 O 25 H 47.7702 15.6364 2.6989 H 26 H 46.7584 17.0693 2.4427 H 27 H 48.6085 9.4764 -0.3515 H 28 H 47.9903 11.6994 0.3037 H 29 H 44.0440 10.3813 1.0438 H 30 H 44.6763 8.1441 0.3774 H 31 H 46.9159 6.6651 0.3560 H 32 H 48.8140 5.3155 -1.1003 H 33 H 48.0090 5.1747 -2.6792 H 34 H 47.1067 4.8296 -1.1901 H @BOND 1 1 2 2 2 1 5 1 3 1 11 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 14 1 8 4 5 1 9 4 15 1 10 6 7 1 11 7 8 1 12 8 9 2 13 8 10 1 14 11 12 2 15 11 13 1 16 15 17 2 17 15 18 1 18 16 17 1 19 16 20 2 20 18 19 2 21 19 20 1 22 20 21 1 23 21 22 am 24 22 23 1 25 22 24 2 26 7 25 1 27 7 26 1 28 16 27 1 29 17 28 1 30 18 29 1 31 19 30 1 32 21 31 1 33 23 32 1 34 23 33 1 35 23 34 1 @PROPERTY_DATA Total_Score | 7.8015 Crash | -1.0892 Polar | 6.5151 FragIndex | 1 FragRMSD | 0.790 @MOLECULE BindingDB_14261 35 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C 44.8628 14.9438 0.7944 C 2 C 45.7440 14.5378 1.8082 C 3 C 46.1792 13.2008 1.6860 C 4 C 45.6907 12.5147 0.5624 C 5 S 44.6701 13.6127 -0.2768 S 6 O 46.1861 15.4007 2.7804 O 7 C 45.6651 15.1759 4.1024 C 8 C 45.4864 16.4723 4.7778 C 9 O 46.5099 17.0689 5.4325 O 10 O 44.2415 16.9666 4.9555 O 11 C 44.2253 16.1865 0.6415 C 12 O 43.2980 16.3782 -0.3220 O 13 O 44.4191 17.2016 1.5127 O 14 Br 47.3779 12.4321 2.8845 Br 15 C 45.9710 11.1989 0.1493 C 16 C 47.2859 9.6345 -1.1912 C 17 C 47.0051 10.9488 -0.7765 C 18 C 45.2311 10.1112 0.6602 C 19 C 45.4943 8.7982 0.2265 C 20 C 46.5255 8.5527 -0.7002 C 21 N 46.7722 7.2956 -1.1375 N 22 C 48.1295 4.8020 -1.3474 C 23 S 47.9633 6.3406 -0.4276 S 24 O 49.3715 7.0689 -0.5422 O 25 O 47.6247 5.9831 1.0849 O 26 H 44.6999 14.6510 4.0878 H 27 H 46.3686 14.5719 4.6796 H 28 H 48.0413 9.4675 -1.8671 H 29 H 47.5722 11.7147 -1.1498 H 30 H 44.4928 10.2768 1.3457 H 31 H 44.9500 8.0189 0.6038 H 32 H 46.1329 6.8558 -1.7365 H 33 H 47.1955 4.2389 -1.3224 H 34 H 48.9221 4.1964 -0.9051 H 35 H 48.3841 5.0289 -2.3841 H @BOND 1 1 2 2 2 1 5 1 3 1 11 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 14 1 8 4 5 1 9 4 15 1 10 6 7 1 11 7 8 1 12 8 9 2 13 8 10 1 14 11 12 2 15 11 13 1 16 15 17 2 17 15 18 1 18 16 17 1 19 16 20 2 20 18 19 2 21 19 20 1 22 20 21 1 23 21 23 1 24 22 23 1 25 23 24 2 26 23 25 2 27 7 26 1 28 7 27 1 29 16 28 1 30 17 29 1 31 18 30 1 32 19 31 1 33 21 32 1 34 22 33 1 35 22 34 1 36 22 35 1 @PROPERTY_DATA Total_Score | 7.9681 Crash | -1.4631 Polar | 7.9473 FragIndex | 1 FragRMSD | 1.210 @MOLECULE BindingDB_14264 35 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C 44.7336 14.8944 0.9688 C 2 C 45.6771 14.5497 1.9478 C 3 C 46.1185 13.2129 1.8826 C 4 C 45.5685 12.4574 0.8361 C 5 S 44.4703 13.4905 0.0100 S 6 O 46.1598 15.4621 2.8461 O 7 C 45.7776 15.2418 4.2137 C 8 C 45.5974 16.5596 4.8460 C 9 O 44.3410 17.0352 5.0007 O 10 O 46.5334 17.0242 5.7026 O 11 C 44.0998 16.1283 0.7593 C 12 O 43.1828 16.2743 -0.2214 O 13 O 44.3129 17.1932 1.5617 O 14 Br 47.2778 12.4776 3.1343 Br 15 C 45.8704 11.1208 0.4945 C 16 C 47.5252 9.3896 -0.0201 C 17 C 47.2073 10.7365 0.2293 C 18 C 44.8596 10.1354 0.4855 C 19 C 45.1857 8.7851 0.2597 C 20 C 46.5214 8.3996 0.0160 C 21 N 46.8134 7.0782 -0.1119 N 22 C 47.1795 6.4590 -1.2565 C 23 O 47.3958 5.1227 -1.1977 O 24 O 47.2704 7.1330 -2.4350 O 25 C 47.5661 6.5722 -3.7155 C 26 H 44.8417 14.6775 4.3046 H 27 H 46.5656 14.6934 4.7367 H 28 H 48.4997 9.1301 -0.1937 H 29 H 47.9566 11.4322 0.2356 H 30 H 43.8886 10.3848 0.6864 H 31 H 44.4448 8.0806 0.2755 H 32 H 46.6862 6.5194 0.6746 H 33 H 48.5356 6.0714 -3.7005 H 34 H 47.5919 7.3754 -4.4500 H 35 H 46.7914 5.8583 -4.0012 H @BOND 1 1 2 2 2 1 5 1 3 1 11 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 14 1 8 4 5 1 9 4 15 1 10 6 7 1 11 7 8 1 12 8 9 2 13 8 10 1 14 11 12 2 15 11 13 1 16 15 17 2 17 15 18 1 18 16 17 1 19 16 20 2 20 18 19 2 21 19 20 1 22 20 21 1 23 21 22 am 24 22 23 2 25 22 24 1 26 24 25 1 27 7 26 1 28 7 27 1 29 16 28 1 30 17 29 1 31 18 30 1 32 19 31 1 33 21 32 1 34 25 33 1 35 25 34 1 36 25 35 1 @PROPERTY_DATA Total_Score | 8.2875 Crash | -1.6272 Polar | 7.7361 FragIndex | 1 FragRMSD | 1.187 @MOLECULE BindingDB_14265 42 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C 44.6639 14.9748 1.1208 C 2 C 45.4710 14.5451 2.1882 C 3 C 45.8442 13.1891 2.1203 C 4 C 45.3858 12.5037 0.9858 C 5 S 44.4598 13.6294 0.0702 S 6 O 45.8159 15.3373 3.2544 O 7 C 47.0327 16.0883 3.0781 C 8 C 47.4429 16.7010 4.3566 C 9 O 48.5430 17.4828 4.4124 O 10 O 46.9485 16.2473 5.5340 O 11 C 44.1036 16.2410 0.8942 C 12 O 43.3707 16.4843 -0.2117 O 13 O 44.2622 17.2576 1.7681 O 14 Br 46.8025 12.3494 3.4722 Br 15 C 45.7060 11.2039 0.5703 C 16 C 47.3808 9.6192 -0.2520 C 17 C 47.0401 10.8957 0.2121 C 18 C 44.7113 10.1991 0.4320 C 19 C 45.0552 8.9275 -0.0407 C 20 C 46.3968 8.5948 -0.3475 C 21 N 46.6631 7.3358 -0.7904 N 22 C 47.5834 6.4952 -0.3375 C 23 O 48.3135 6.7717 0.6088 O 24 N 47.6244 5.3091 -0.9212 N 25 C 48.4498 4.1940 -0.5444 C 26 C 47.7996 2.9027 -1.0994 C 27 C 49.9035 4.3351 -1.0654 C 28 H 47.8516 15.4450 2.7386 H 29 H 46.8800 16.8849 2.3425 H 30 H 48.3480 9.4381 -0.5432 H 31 H 47.7719 11.6173 0.2716 H 32 H 43.7329 10.4019 0.6709 H 33 H 44.3262 8.2110 -0.1299 H 34 H 46.0534 6.9745 -1.4545 H 35 H 46.9797 5.1586 -1.6383 H 36 H 48.4754 4.1081 0.5553 H 37 H 46.7913 2.7902 -0.6976 H 38 H 48.3811 2.0273 -0.8191 H 39 H 47.7344 2.9448 -2.1905 H 40 H 49.9184 4.5269 -2.1421 H 41 H 50.4741 3.4278 -0.8629 H 42 H 50.4133 5.1581 -0.5618 H @BOND 1 1 2 2 2 1 5 1 3 1 11 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 14 1 8 4 5 1 9 4 15 1 10 6 7 1 11 7 8 1 12 8 9 2 13 8 10 1 14 11 12 2 15 11 13 1 16 15 17 2 17 15 18 1 18 16 17 1 19 16 20 2 20 18 19 2 21 19 20 1 22 20 21 1 23 21 22 am 24 22 23 2 25 22 24 am 26 24 25 1 27 25 26 1 28 25 27 1 29 7 28 1 30 7 29 1 31 16 30 1 32 17 31 1 33 18 32 1 34 19 33 1 35 21 34 1 36 24 35 1 37 25 36 1 38 26 37 1 39 26 38 1 40 26 39 1 41 27 40 1 42 27 41 1 43 27 42 1 @PROPERTY_DATA Total_Score | 9.1667 Crash | -0.9326 Polar | 7.8918 FragIndex | 1 FragRMSD | 0.194 @MOLECULE BindingDB_50219582 41 43 0 0 0 SMALL NO_CHARGES @ATOM 1 S 44.4769 13.5681 0.0870 S 2 C 44.7580 14.9631 1.0562 C 3 C 45.5630 14.5547 2.1337 C 4 C 45.8865 13.1902 2.1259 C 5 C 45.3589 12.4473 1.0464 C 6 C 44.1862 16.2175 0.8049 C 7 O 44.1670 17.1831 1.7454 O 8 O 43.4256 16.4288 -0.2896 O 9 C 45.5311 11.0880 0.6926 C 10 C 46.8267 10.5404 0.5482 C 11 C 47.0131 9.2421 0.0340 C 12 C 45.8788 8.5080 -0.4194 C 13 C 44.5896 8.9954 -0.2001 C 14 C 44.4057 10.2711 0.3705 C 15 Br 46.8425 12.4176 3.5217 Br 16 O 45.8709 15.3785 3.1970 O 17 C 47.0657 16.1727 3.0492 C 18 C 47.4547 16.7574 4.3462 C 19 O 48.5801 17.4983 4.4427 O 20 O 46.9313 16.3036 5.5055 O 21 O 48.2833 8.7429 -0.0895 O 22 C 48.4988 7.3894 0.3867 C 23 C 48.4238 7.2597 1.8603 C 24 C 49.5821 7.3232 2.6737 C 25 C 49.4833 7.1054 4.0606 C 26 C 48.2370 6.8231 4.6473 C 27 C 47.0852 6.7398 3.8430 C 28 C 47.1759 6.9735 2.4670 C 29 H 47.6473 11.1133 0.7528 H 30 H 46.0212 7.6246 -0.9234 H 31 H 43.7829 8.4254 -0.4976 H 32 H 43.4526 10.5941 0.5223 H 33 H 47.9040 15.5650 2.6964 H 34 H 46.8971 16.9902 2.3426 H 35 H 47.7675 6.7044 -0.0704 H 36 H 49.4833 7.0566 0.0296 H 37 H 50.4977 7.4850 2.2540 H 38 H 50.3275 7.1378 4.6426 H 39 H 48.1654 6.6846 5.6622 H 40 H 46.1856 6.5014 4.2636 H 41 H 46.3335 6.8944 1.8976 H @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 6 1 5 3 4 1 6 3 16 1 7 4 5 2 8 4 15 1 9 5 9 1 10 6 7 2 11 6 8 1 12 9 10 2 13 9 14 1 14 10 11 1 15 11 12 2 16 11 21 1 17 12 13 1 18 13 14 2 19 16 17 1 20 17 18 1 21 18 19 1 22 18 20 2 23 21 22 1 24 22 23 1 25 23 24 2 26 23 28 1 27 24 25 1 28 25 26 2 29 26 27 1 30 27 28 2 31 10 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 17 33 1 36 17 34 1 37 22 35 1 38 22 36 1 39 24 37 1 40 25 38 1 41 26 39 1 42 27 40 1 43 28 41 1 @PROPERTY_DATA Total_Score | 10.1059 Crash | -1.1470 Polar | 6.4786 FragIndex | 1 FragRMSD | 1.043 @MOLECULE BindingDB_50219603 29 30 0 0 0 SMALL NO_CHARGES @ATOM 1 S 44.4263 13.5461 0.0606 S 2 C 44.7573 14.9345 1.0166 C 3 C 45.6479 14.5274 2.0218 C 4 C 45.9904 13.1568 1.9758 C 5 C 45.4066 12.4294 0.9221 C 6 C 44.1976 16.2053 0.7876 C 7 O 43.3427 16.4042 -0.2394 O 8 O 44.4154 17.2421 1.6259 O 9 C 45.5919 11.0763 0.5378 C 10 C 44.5256 10.3336 -0.0213 C 11 C 44.7213 9.0134 -0.4760 C 12 C 45.9901 8.4097 -0.3546 C 13 C 47.0572 9.1355 0.1978 C 14 C 46.8663 10.4596 0.6317 C 15 Br 47.0454 12.3726 3.2939 Br 16 O 46.1824 15.4121 2.9196 O 17 C 45.7646 15.2367 4.2891 C 18 C 45.6254 16.5704 4.8970 C 19 O 46.6097 17.0831 5.6755 O 20 O 44.3893 17.0917 5.0428 O 21 N 43.7134 8.3347 -1.0533 N 22 H 43.5922 10.7516 -0.1148 H 23 H 46.1494 7.4553 -0.6870 H 24 H 47.9844 8.7030 0.2691 H 25 H 47.6731 10.9786 0.9842 H 26 H 44.8061 14.7087 4.3672 H 27 H 46.5139 14.6693 4.8426 H 28 H 43.8590 7.4408 -1.3979 H 29 H 42.8476 8.7569 -1.1750 H @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 6 1 5 3 4 1 6 3 16 1 7 4 5 2 8 4 15 1 9 5 9 1 10 6 7 2 11 6 8 1 12 9 10 2 13 9 14 1 14 10 11 1 15 11 12 2 16 11 21 1 17 12 13 1 18 13 14 2 19 16 17 1 20 17 18 1 21 18 19 1 22 18 20 2 23 10 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 17 26 1 28 17 27 1 29 21 28 1 30 21 29 1 @PROPERTY_DATA Total_Score | 8.0216 Crash | -1.3976 Polar | 7.6665 FragIndex | 1 FragRMSD | 1.169 @MOLECULE BindingDB_50219604 31 32 0 0 0 SMALL NO_CHARGES @ATOM 1 S 44.4389 13.5445 0.0247 S 2 C 44.7699 14.9295 0.9919 C 3 C 45.6897 14.5330 1.9737 C 4 C 46.0789 13.1758 1.8864 C 5 C 45.4914 12.4507 0.8390 C 6 C 44.1771 16.1957 0.8008 C 7 O 43.2542 16.3821 -0.1688 O 8 O 44.4580 17.2461 1.5996 O 9 C 45.6698 11.0836 0.4879 C 10 C 44.5579 10.2494 0.2325 C 11 C 44.7372 8.8828 -0.0758 C 12 C 46.0360 8.3440 -0.1143 C 13 C 47.1532 9.1734 0.0989 C 14 C 46.9689 10.5358 0.3882 C 15 Br 47.1644 12.3747 3.1741 Br 16 O 46.1862 15.4213 2.8916 O 17 C 45.7367 15.2469 4.2455 C 18 C 45.5898 16.5816 4.8485 C 19 O 46.5602 17.0686 5.6603 O 20 O 44.3452 17.0780 5.0281 O 21 O 43.6422 8.0827 -0.2722 O 22 C 43.1896 8.0444 -1.6368 C 23 H 43.6064 10.6205 0.2903 H 24 H 46.1792 7.3489 -0.3084 H 25 H 48.0950 8.7858 0.0388 H 26 H 47.7954 11.1233 0.5179 H 27 H 44.7716 14.7260 4.3126 H 28 H 46.4752 14.6626 4.7984 H 29 H 42.9844 9.0458 -2.0255 H 30 H 42.2611 7.4729 -1.6711 H 31 H 43.9206 7.5453 -2.2775 H @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 2 6 1 5 3 4 1 6 3 16 1 7 4 5 2 8 4 15 1 9 5 9 1 10 6 7 2 11 6 8 1 12 9 10 2 13 9 14 1 14 10 11 1 15 11 12 2 16 11 21 1 17 12 13 1 18 13 14 2 19 16 17 1 20 17 18 1 21 18 19 1 22 18 20 2 23 21 22 1 24 10 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 17 27 1 29 17 28 1 30 22 29 1 31 22 30 1 32 22 31 1 @PROPERTY_DATA Total_Score | 8.8571 Crash | -1.3845 Polar | 7.9154 FragIndex | 1 FragRMSD | 1.174