@MOLECULE BindingDB_8043 34 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C 27.3126 42.7513 11.8548 C 2 C 27.5984 40.7392 10.7502 C 3 C 26.6232 41.2689 9.8701 C 4 N 27.9267 41.5544 11.7940 N 5 C 27.5539 43.7986 12.8478 C 6 C 28.3055 39.4451 10.6366 C 7 S 26.2522 42.8270 10.5118 S 8 C 25.9677 40.7496 8.7218 C 9 C 26.1818 39.4562 8.1882 C 10 C 25.4149 39.0528 7.0877 C 11 C 24.2808 41.1395 7.0562 C 12 N 25.0152 41.5350 8.1280 N 13 N 24.5045 39.9002 6.5508 N 14 N 23.3143 41.8827 6.4691 N 15 C 22.8334 43.1228 6.7974 C 16 C 21.6058 45.1130 6.0368 C 17 C 22.1237 43.8233 5.7945 C 18 C 22.9469 43.7085 8.0839 C 19 C 22.4323 44.9985 8.3343 C 20 C 21.7738 45.7062 7.3062 C 21 Cl 21.1642 47.2624 7.6142 Cl 22 H 27.3272 43.4169 13.8433 H 23 H 26.9355 44.6731 12.6501 H 24 H 28.6055 44.0959 12.8083 H 25 H 27.5926 38.6285 10.7232 H 26 H 29.0521 39.3178 11.4236 H 27 H 28.8255 39.3920 9.6739 H 28 H 26.8575 38.7964 8.5602 H 29 H 25.5349 38.1179 6.6915 H 30 H 22.8707 41.4497 5.7215 H 31 H 21.1205 45.6160 5.2864 H 32 H 22.0000 43.4065 4.8672 H 33 H 23.3897 43.1913 8.8511 H 34 H 22.5337 45.4096 9.2683 H @BOND 1 1 4 2 2 1 5 1 3 1 7 1 4 2 3 2 5 2 4 1 6 2 6 1 7 3 7 1 8 3 8 1 9 8 9 1 10 8 12 2 11 9 10 2 12 10 13 1 13 11 12 1 14 11 13 2 15 11 14 1 16 14 15 1 17 15 17 1 18 15 18 2 19 16 17 2 20 16 20 1 21 18 19 1 22 19 20 2 23 20 21 1 24 5 22 1 25 5 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 6 27 1 30 9 28 1 31 10 29 1 32 14 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 19 34 1 @PROPERTY_DATA Total_Score | 1.6318 Crash | -4.1712 Polar | 1.5855 FragIndex | 1 FragRMSD | 0.224 @MOLECULE BindingDB_8046 34 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C 27.3473 42.6594 11.9089 C 2 C 27.6954 40.6540 10.8212 C 3 C 26.7416 41.1753 9.9193 C 4 N 27.9844 41.4708 11.8744 N 5 C 27.5485 43.7488 12.8642 C 6 C 28.4225 39.3775 10.6954 C 7 S 26.3335 42.7317 10.5342 S 8 C 26.1182 40.6593 8.7546 C 9 C 26.3189 39.3749 8.2028 C 10 C 25.5633 38.9961 7.0854 C 11 C 24.4170 41.0688 7.1096 C 12 N 25.1694 41.4459 8.1726 N 13 N 24.6389 39.8420 6.5754 N 14 N 23.4323 41.8196 6.5671 N 15 C 22.9632 43.0511 6.9392 C 16 C 22.6152 44.9410 8.4740 C 17 C 23.1448 43.6646 8.2055 C 18 C 22.1897 43.7349 5.9718 C 19 C 21.6535 45.0087 6.2408 C 20 C 21.8794 45.6223 7.4877 C 21 F 21.3968 46.8102 7.7363 F 22 H 27.3317 43.3997 13.8718 H 23 H 26.8884 44.5877 12.6274 H 24 H 28.5839 44.0891 12.8092 H 25 H 27.7241 38.5435 10.7499 H 26 H 29.1574 39.2488 11.4921 H 27 H 28.9555 39.3460 9.7444 H 28 H 26.9809 38.7056 8.5877 H 29 H 25.6875 38.0681 6.6726 H 30 H 22.9757 41.4139 5.8094 H 31 H 22.7631 45.3645 9.3940 H 32 H 23.6365 43.1872 8.9635 H 33 H 22.0226 43.3141 5.0513 H 34 H 21.1060 45.4882 5.5242 H @BOND 1 1 4 2 2 1 5 1 3 1 7 1 4 2 3 2 5 2 4 1 6 2 6 1 7 3 7 1 8 3 8 1 9 8 9 1 10 8 12 2 11 9 10 2 12 10 13 1 13 11 12 1 14 11 13 2 15 11 14 1 16 14 15 1 17 15 17 1 18 15 18 2 19 16 17 2 20 16 20 1 21 18 19 1 22 19 20 2 23 20 21 1 24 5 22 1 25 5 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 6 27 1 30 9 28 1 31 10 29 1 32 14 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 19 34 1 @PROPERTY_DATA Total_Score | 1.4596 Crash | -4.4230 Polar | 1.7236 FragIndex | 1 FragRMSD | 0.203 @MOLECULE BindingDB_8066 42 44 0 0 0 SMALL NO_CHARGES @ATOM 1 C 27.3524 42.6671 11.9195 C 2 C 27.6477 40.6512 10.8309 C 3 C 26.7214 41.2056 9.9210 C 4 N 27.9481 41.4546 11.8892 N 5 C 28.3512 39.3588 10.6944 C 6 S 26.3567 42.7765 10.5270 S 7 C 26.0899 40.6988 8.7495 C 8 C 26.2480 39.3855 8.2385 C 9 C 25.4615 38.9822 7.1503 C 10 C 24.4137 41.0949 7.0763 C 11 N 25.1639 41.4947 8.1385 N 12 N 24.5791 39.8365 6.6066 N 13 N 23.4387 41.8077 6.4928 N 14 C 22.9716 43.0386 6.8043 C 15 C 21.6688 44.9562 6.0250 C 16 C 22.1878 43.6670 5.8190 C 17 C 23.1458 43.7034 8.0387 C 18 C 22.6059 44.9864 8.2507 C 19 C 21.8881 45.6590 7.2306 C 20 C 27.5951 43.7652 12.8635 C 21 N 21.4347 46.9390 7.3980 N 22 C 21.0527 47.4391 8.6982 C 23 C 21.3789 47.8437 6.2708 C 24 H 27.6414 38.5363 10.7456 H 25 H 29.0839 39.2164 11.4882 H 26 H 28.8803 39.3250 9.7413 H 27 H 26.8963 38.7058 8.6386 H 28 H 25.5251 38.0295 6.8017 H 29 H 23.0026 41.3720 5.7571 H 30 H 21.1233 45.3570 5.2619 H 31 H 21.9990 43.1832 4.9217 H 32 H 23.6856 43.2596 8.8015 H 33 H 22.7913 45.4311 9.1500 H 34 H 27.3481 43.4590 13.8781 H 35 H 26.9844 44.6300 12.6013 H 36 H 28.6470 44.0486 12.8168 H 37 H 20.3489 46.7359 9.1647 H 38 H 20.5405 48.4075 8.6480 H 39 H 21.9161 47.5616 9.3708 H 40 H 22.3619 47.8650 5.7798 H 41 H 21.1540 48.8798 6.5517 H 42 H 20.6269 47.5418 5.5244 H @BOND 1 1 4 2 2 1 6 1 3 1 20 1 4 2 3 2 5 2 4 1 6 2 5 1 7 3 6 1 8 3 7 1 9 7 8 1 10 7 11 2 11 8 9 2 12 9 12 1 13 10 11 1 14 10 12 2 15 10 13 1 16 13 14 1 17 14 16 1 18 14 17 2 19 15 16 2 20 15 19 1 21 17 18 1 22 18 19 2 23 19 21 1 24 21 22 1 25 21 23 1 26 5 24 1 27 5 25 1 28 5 26 1 29 8 27 1 30 9 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 20 34 1 37 20 35 1 38 20 36 1 39 22 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 23 42 1 @PROPERTY_DATA Total_Score | 3.5533 Crash | -4.3750 Polar | 1.6818 FragIndex | 1 FragRMSD | 0.235 @MOLECULE BindingDB_8068 42 44 0 0 0 SMALL NO_CHARGES @ATOM 1 C 27.3665 42.6147 11.8800 C 2 C 27.7187 40.6184 10.7795 C 3 C 26.7610 41.1498 9.8810 C 4 N 28.0032 41.4295 11.8371 N 5 C 28.4439 39.3307 10.6644 C 6 S 26.3610 42.7030 10.5025 S 7 C 26.1064 40.6452 8.7350 C 8 C 26.2343 39.3289 8.2342 C 9 C 25.4383 38.9497 7.1497 C 10 C 24.4019 41.0902 7.0871 C 11 N 25.1819 41.4601 8.1332 N 12 N 24.5593 39.8279 6.6144 N 13 N 23.4368 41.8471 6.5173 N 14 C 22.9543 43.0887 6.8238 C 15 C 22.5106 45.0734 8.1959 C 16 C 23.0888 43.7966 8.0323 C 17 C 22.2130 43.7108 5.8032 C 18 C 21.6116 44.9768 5.9650 C 19 C 21.7637 45.7359 7.1673 C 20 C 27.5413 43.7060 12.8312 C 21 N 21.2743 47.0313 7.3691 N 22 C 20.9180 47.5014 8.6883 C 23 C 21.1992 48.0290 6.3071 C 24 Cl 20.6572 45.4070 4.6138 Cl 25 H 27.7491 38.4981 10.7723 H 26 H 29.2022 39.2300 11.4458 H 27 H 28.9511 39.2598 9.6999 H 28 H 26.8565 38.6494 8.6546 H 29 H 25.4933 38.0032 6.7958 H 30 H 22.9296 41.4016 5.8319 H 31 H 22.7053 45.5303 9.0910 H 32 H 23.6505 43.4095 8.7946 H 33 H 22.0894 43.2039 4.9136 H 34 H 27.2571 43.3837 13.8329 H 35 H 26.9184 44.5608 12.5478 H 36 H 28.5872 44.0240 12.8341 H 37 H 20.2698 46.7884 9.1875 H 38 H 20.3793 48.4542 8.7093 H 39 H 21.8308 47.6295 9.2644 H 40 H 22.1494 48.0905 5.7680 H 41 H 20.9796 49.0574 6.6587 H 42 H 20.3839 47.7998 5.6142 H @BOND 1 1 4 2 2 1 6 1 3 1 20 1 4 2 3 2 5 2 4 1 6 2 5 1 7 3 6 1 8 3 7 1 9 7 8 1 10 7 11 2 11 8 9 2 12 9 12 1 13 10 11 1 14 10 12 2 15 10 13 1 16 13 14 1 17 14 16 1 18 14 17 2 19 15 16 2 20 15 19 1 21 17 18 1 22 18 19 2 23 18 24 1 24 19 21 1 25 21 22 1 26 21 23 1 27 5 25 1 28 5 26 1 29 5 27 1 30 8 28 1 31 9 29 1 32 13 30 1 33 15 31 1 34 16 32 1 35 17 33 1 36 20 34 1 37 20 35 1 38 20 36 1 39 22 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 23 42 1 @PROPERTY_DATA Total_Score | 3.4909 Crash | -4.6736 Polar | 1.8115 FragIndex | 1 FragRMSD | 0.213