@MOLECULE BindingDB_15647 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.3271 32.4241 59.7898 C 2 C 7.2864 34.4147 59.5233 C 3 C 8.4494 34.7900 60.2792 C 4 N 7.1869 33.1129 59.2741 N 5 C 6.0221 32.4483 58.6852 C 6 C 5.9171 29.9446 59.5095 C 7 C 5.9495 29.4545 58.0445 C 8 C 6.7444 30.4239 57.1387 C 9 C 6.2382 31.8884 57.2410 C 10 C 5.3511 31.3850 59.6130 C 11 O 6.4455 35.2553 59.2367 O 12 C 9.3340 33.5339 60.1862 C 13 C 10.1614 33.2577 61.3569 C 14 O 9.6994 32.6821 62.3492 O 15 N 11.4411 33.5846 61.3460 N 16 C 12.4243 33.2180 62.2109 C 17 C 13.4987 31.6395 63.7583 C 18 C 12.4096 31.9869 62.9206 C 19 C 13.5473 34.0613 62.3308 C 20 C 14.6319 33.7169 63.1655 C 21 C 14.5985 32.5015 63.8906 C 22 H 8.0184 31.8333 60.6516 H 23 H 8.7695 31.7627 59.0400 H 24 H 8.9447 35.6607 59.8278 H 25 H 8.1613 35.0269 61.3103 H 26 H 5.2480 33.2117 58.5565 H 27 H 5.2818 29.2724 60.0924 H 28 H 6.9222 29.8902 59.9296 H 29 H 6.4116 28.4632 58.0093 H 30 H 4.9234 29.3586 57.6728 H 31 H 7.8005 30.3686 57.3937 H 32 H 6.6456 30.0973 56.1015 H 33 H 5.2766 31.9307 56.7148 H 34 H 6.9277 32.5450 56.7010 H 35 H 5.3995 31.7179 60.6521 H 36 H 4.2861 31.3285 59.3549 H 37 H 9.9865 33.6882 59.3177 H 38 H 11.7240 34.1502 60.6178 H 39 H 13.4958 30.7516 64.2721 H 40 H 11.6139 31.3433 62.7950 H 41 H 13.5840 34.9484 61.8166 H 42 H 15.4373 34.3439 63.2482 H 43 H 15.3961 32.2584 64.4891 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 21 1 22 19 20 1 23 20 21 2 24 1 22 1 25 1 23 1 26 3 24 1 27 3 25 1 28 5 26 1 29 6 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 12 37 1 40 15 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 21 43 1 @PROPERTY_DATA Total_Score | 2.8178 Crash | -1.1151 Polar | 0.0000 FragIndex | 1 FragRMSD | 1.419 @MOLECULE BindingDB_15653 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.3993 33.6454 60.6668 C 2 C 8.3834 33.4354 58.6481 C 3 C 9.2711 34.3209 59.3539 C 4 N 7.3381 33.0297 59.3678 N 5 C 6.1302 32.3191 58.9323 C 6 C 6.6610 29.8235 59.4473 C 7 C 6.4919 29.4453 57.9563 C 8 C 6.8258 30.6500 57.0453 C 9 C 5.9947 31.9078 57.4249 C 10 C 5.7905 31.0565 59.7983 C 11 O 8.5722 33.2591 57.4529 O 12 C 8.8647 34.1257 60.8304 C 13 C 9.7825 33.2149 61.5251 C 14 O 9.4703 32.0425 61.6795 O 15 N 10.9820 33.6792 61.8625 N 16 C 12.0839 33.0685 62.4072 C 17 C 13.3730 31.2040 63.3611 C 18 C 12.1589 31.7345 62.8837 C 19 C 13.2523 33.8636 62.4735 C 20 C 14.4643 33.3415 62.9668 C 21 C 14.5278 32.0035 63.3930 C 22 Cl 15.8469 34.3135 63.0504 Cl 23 H 6.7184 34.5026 60.6839 H 24 H 7.1209 32.9849 61.4863 H 25 H 10.3206 34.0804 59.1587 H 26 H 9.0850 35.3516 59.0342 H 27 H 5.3142 33.0309 59.1011 H 28 H 6.3600 28.9760 60.0687 H 29 H 7.7116 30.0420 59.6603 H 30 H 7.1500 28.6063 57.7124 H 31 H 5.4610 29.1295 57.7747 H 32 H 7.8921 30.8612 57.1333 H 33 H 6.6286 30.3804 56.0052 H 34 H 4.9431 31.6864 57.2127 H 35 H 6.2655 32.7405 56.7741 H 36 H 5.8831 31.2585 60.8638 H 37 H 4.7410 30.7906 59.6348 H 38 H 8.8637 35.0849 61.3599 H 39 H 11.1181 34.6164 61.6467 H 40 H 13.4184 30.2335 63.6819 H 41 H 11.3419 31.1268 62.8858 H 42 H 13.2282 34.8352 62.1493 H 43 H 15.4128 31.6125 63.7261 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 21 1 22 19 20 1 23 20 21 2 24 20 22 1 25 1 23 1 26 1 24 1 27 3 25 1 28 3 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 12 38 1 41 15 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 21 43 1 @PROPERTY_DATA Total_Score | 4.6838 Crash | -1.2656 Polar | 1.7312 FragIndex | 1 FragRMSD | 0.998 @MOLECULE BindingDB_15654 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.0833 32.9791 60.9721 C 2 C 8.5274 33.0590 58.7505 C 3 C 9.2255 34.2211 59.2196 C 4 N 7.8479 32.3859 59.6841 N 5 C 7.1188 31.1184 59.5722 C 6 C 6.3676 30.7516 57.0910 C 7 C 4.8773 30.8137 57.5048 C 8 C 4.6953 31.7040 58.7629 C 9 C 5.5938 31.2144 59.9318 C 10 C 7.2676 30.2790 58.2617 C 11 O 8.6516 32.7336 57.5757 O 12 C 8.9628 34.2346 60.7394 C 13 C 10.1891 34.2992 61.5340 C 14 O 10.4211 35.3224 62.1763 O 15 N 11.0554 33.2890 61.5347 N 16 C 12.1985 33.2123 62.2686 C 17 C 14.4889 33.8928 62.7989 C 18 C 13.3239 34.0323 62.0198 C 19 C 12.2592 32.2508 63.2972 C 20 C 13.4122 32.1217 64.0821 C 21 C 14.5344 32.9482 63.8411 C 22 Cl 15.9046 32.8293 64.8298 Cl 23 H 7.1353 33.2683 61.4364 H 24 H 8.5749 32.2432 61.6191 H 25 H 10.2899 34.1459 58.9663 H 26 H 8.8124 35.1184 58.7434 H 27 H 7.5584 30.4782 60.3426 H 28 H 6.4860 30.0640 56.2476 H 29 H 6.6685 31.7515 56.7510 H 30 H 4.2862 31.2253 56.6829 H 31 H 4.5118 29.8016 57.7155 H 32 H 4.9439 32.7365 58.5211 H 33 H 3.6442 31.6713 59.0739 H 34 H 5.2461 30.2198 60.2274 H 35 H 5.4280 31.8632 60.7966 H 36 H 8.3080 30.2608 57.9483 H 37 H 6.9914 29.2374 58.4895 H 38 H 8.3477 35.1126 60.9673 H 39 H 10.7785 32.4743 61.0781 H 40 H 15.2974 34.4893 62.6121 H 41 H 13.3051 34.7268 61.2693 H 42 H 11.4528 31.6590 63.4897 H 43 H 13.4357 31.4351 64.8374 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 21 1 22 19 20 1 23 20 21 2 24 21 22 1 25 1 23 1 26 1 24 1 27 3 25 1 28 3 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 12 38 1 41 15 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 20 43 1 @PROPERTY_DATA Total_Score | 4.5551 Crash | -1.3602 Polar | 1.0458 FragIndex | 1 FragRMSD | 1.267 @MOLECULE BindingDB_15660 50 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.2675 33.8224 60.4638 C 2 C 8.2574 33.4620 58.4741 C 3 C 9.1194 34.4220 59.1155 C 4 N 7.2395 33.0666 59.2415 N 5 C 6.0910 32.2225 58.8907 C 6 C 6.8377 29.8063 59.5290 C 7 C 6.6644 29.3319 58.0650 C 8 C 6.8770 30.5116 57.0839 C 9 C 5.9539 31.7170 57.4160 C 10 C 5.8895 30.9921 59.8428 C 11 O 8.4224 33.1981 57.2911 O 12 C 8.7423 34.2995 60.6106 C 13 C 9.6385 33.4056 61.3628 C 14 O 9.2095 32.3390 61.7863 O 15 N 10.9035 33.7541 61.5817 N 16 C 11.9101 33.0647 62.2226 C 17 C 14.2521 33.0605 63.0227 C 18 C 13.1801 33.6788 62.3364 C 19 C 11.7518 31.7641 62.7678 C 20 C 12.8144 31.1235 63.4294 C 21 C 14.0537 31.7648 63.5511 C 22 N 15.4604 33.6993 63.1516 N 23 C 16.1734 33.8377 64.2644 C 24 C 17.5117 34.3723 64.1962 C 25 O 15.7340 33.5044 65.3603 O 26 H 6.6052 34.6842 60.3463 H 27 H 6.9287 33.2784 61.3472 H 28 H 10.1749 34.2079 58.9175 H 29 H 8.8865 35.4267 58.7399 H 30 H 5.2163 32.8679 59.0451 H 31 H 6.6205 28.9756 60.2053 H 32 H 7.8759 30.1049 59.7004 H 33 H 7.3853 28.5376 57.8472 H 34 H 5.6618 28.9194 57.9323 H 35 H 7.9257 30.8080 57.1397 H 36 H 6.6802 30.1727 56.0625 H 37 H 4.9175 31.3926 57.2485 H 38 H 6.1464 32.5349 56.7226 H 39 H 6.0077 31.2732 60.8873 H 40 H 4.8604 30.6340 59.7437 H 41 H 8.7570 35.2846 61.0919 H 42 H 11.1562 34.6307 61.2458 H 43 H 13.3282 34.6046 61.9234 H 44 H 10.8638 31.2645 62.6816 H 45 H 12.6781 30.1849 63.8232 H 46 H 14.8128 31.2765 64.0256 H 47 H 15.8254 34.0994 62.3452 H 48 H 18.1295 33.7160 63.5826 H 49 H 17.9699 34.4414 65.1863 H 50 H 17.5030 35.3681 63.7531 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 21 1 22 17 22 1 23 19 20 1 24 20 21 2 25 22 23 am 26 23 24 1 27 23 25 2 28 1 26 1 29 1 27 1 30 3 28 1 31 3 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 7 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 10 40 1 43 12 41 1 44 15 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 24 48 1 51 24 49 1 52 24 50 1 @PROPERTY_DATA Total_Score | 6.1170 Crash | -1.4619 Polar | 1.3844 FragIndex | 1 FragRMSD | 1.056 @MOLECULE BindingDB_15667 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.5872 32.4538 59.9984 C 2 C 7.3313 34.0789 59.0638 C 3 C 8.2655 34.8232 59.8560 C 4 N 7.4607 32.7656 59.1706 N 5 C 6.5761 31.7790 58.5547 C 6 C 4.1134 30.9804 58.3537 C 7 C 4.5493 29.5174 58.6165 C 8 C 6.0082 29.2791 58.1487 C 9 C 6.9892 30.2872 58.7917 C 10 C 5.0931 31.9893 59.0096 C 11 O 6.4419 34.6585 58.4512 O 12 C 9.3743 33.7790 60.1006 C 13 C 10.2255 33.9156 61.2783 C 14 O 10.1971 34.9407 61.9486 O 15 N 11.1054 32.9549 61.5354 N 16 C 12.1775 32.9993 62.3783 C 17 C 14.4266 33.8311 62.8955 C 18 C 13.2632 33.8677 62.1085 C 19 C 12.2946 32.0626 63.4308 C 20 C 13.4698 32.0194 64.2071 C 21 C 14.5336 32.9026 63.9454 C 22 Cl 15.9170 32.8896 64.9190 Cl 23 Cl 11.0159 31.0229 63.8398 Cl 24 H 8.2423 32.0958 60.9815 H 25 H 9.2332 31.6991 59.5381 H 26 H 8.6552 35.6901 59.3204 H 27 H 7.7855 35.1453 60.7860 H 28 H 6.6241 31.9444 57.4722 H 29 H 4.0695 31.1598 57.2719 H 30 H 3.1087 31.1350 58.7646 H 31 H 4.4702 29.3000 59.6877 H 32 H 3.8795 28.8357 58.0857 H 33 H 6.3120 28.2631 58.4247 H 34 H 6.0678 29.3651 57.0565 H 35 H 7.9822 30.1148 58.3671 H 36 H 7.0422 30.0844 59.8645 H 37 H 5.0361 31.8956 60.0971 H 38 H 4.7508 32.9910 58.7379 H 39 H 10.0540 33.8334 59.2380 H 40 H 10.9645 32.1105 61.0758 H 41 H 15.1946 34.4724 62.6917 H 42 H 13.2259 34.5137 61.3175 H 43 H 13.5473 31.3529 64.9753 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 21 1 22 19 20 1 23 19 23 1 24 20 21 2 25 21 22 1 26 1 24 1 27 1 25 1 28 3 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 12 39 1 42 15 40 1 43 17 41 1 44 18 42 1 45 20 43 1 @PROPERTY_DATA Total_Score | 2.4887 Crash | -1.5303 Polar | 0.0661 FragIndex | 1 FragRMSD | 1.216 @MOLECULE BindingDB_15669 46 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.5253 32.6578 60.2307 C 2 C 7.4855 34.3710 59.1873 C 3 C 8.4761 35.0413 59.9855 C 4 N 7.5086 33.0501 59.3086 N 5 C 6.5329 32.1514 58.7233 C 6 C 4.3963 30.7744 59.1844 C 7 C 5.0330 29.5466 58.4740 C 8 C 6.0659 29.9956 57.4041 C 9 C 7.1511 30.8894 58.0486 C 10 C 5.4632 31.7278 59.7759 C 11 O 6.6767 35.0089 58.5261 O 12 C 9.4530 33.8901 60.2947 C 13 C 10.3015 33.9665 61.4739 C 14 O 10.3986 35.0168 62.0964 O 15 N 11.0502 32.9111 61.7698 N 16 C 12.1244 32.8307 62.6073 C 17 C 14.4660 33.4112 63.0712 C 18 C 13.2691 33.6283 62.3636 C 19 C 12.1791 31.8091 63.5933 C 20 C 13.3987 31.5826 64.2772 C 21 C 14.5338 32.3717 64.0158 C 22 Cl 15.8410 34.3388 62.7305 Cl 23 C 10.9699 31.0117 63.9417 C 24 H 8.0820 32.4374 61.2039 H 25 H 9.0988 31.7978 59.8833 H 26 H 8.9709 35.8446 59.4247 H 27 H 8.0042 35.4402 60.8936 H 28 H 6.0185 32.6904 57.9200 H 29 H 3.7716 31.3179 58.4686 H 30 H 3.7432 30.4220 59.9904 H 31 H 5.5355 28.9096 59.2135 H 32 H 4.2486 28.9548 58.0007 H 33 H 6.5472 29.1104 56.9613 H 34 H 5.5644 30.5541 56.6003 H 35 H 7.8636 31.1899 57.2800 H 36 H 7.6906 30.2892 58.7855 H 37 H 5.9518 31.2339 60.6138 H 38 H 4.9579 32.6144 60.1682 H 39 H 10.1446 33.8398 59.4436 H 40 H 10.8272 32.0869 61.3052 H 41 H 13.2468 34.3370 61.6246 H 42 H 13.4717 30.8379 64.9802 H 43 H 15.4047 32.1930 64.5223 H 44 H 10.1910 31.6702 64.3359 H 45 H 11.1834 30.2559 64.6979 H 46 H 10.5829 30.4974 63.0617 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 18 1 19 16 19 2 20 17 18 2 21 17 21 1 22 17 22 1 23 19 20 1 24 19 23 1 25 20 21 2 26 1 24 1 27 1 25 1 28 3 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 12 39 1 42 15 40 1 43 18 41 1 44 20 42 1 45 21 43 1 46 23 44 1 47 23 45 1 48 23 46 1 @PROPERTY_DATA Total_Score | 2.4836 Crash | -1.9953 Polar | 0.0796 FragIndex | 1 FragRMSD | 1.242 @MOLECULE BindingDB_15677 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.4172 32.6030 59.2897 C 2 C 7.1295 34.4380 59.5402 C 3 C 8.3115 34.8534 60.2389 C 4 N 7.1638 33.2152 59.0293 N 5 C 6.0321 32.5352 58.4216 C 6 C 5.9424 30.0948 59.3801 C 7 C 5.9897 29.5324 57.9451 C 8 C 6.8034 30.4611 57.0076 C 9 C 6.2686 31.9112 57.0073 C 10 C 5.3572 31.5294 59.4024 C 11 O 6.1592 35.1866 59.4888 O 12 C 9.2853 33.6742 60.0168 C 13 C 10.0044 33.2531 61.2324 C 14 O 9.4351 32.5405 62.0712 O 15 N 11.3141 33.4719 61.3302 N 16 C 12.2498 33.0047 62.2297 C 17 C 14.4075 32.1716 63.8908 C 18 C 13.2223 31.4093 63.8362 C 19 C 12.1515 31.8228 63.0143 C 20 C 13.4406 33.7600 62.3111 C 21 C 14.5138 33.3520 63.1314 C 22 Cl 15.9401 34.2665 63.2120 Cl 23 Cl 13.0911 29.9814 64.7366 Cl 24 H 8.2721 31.7090 59.8943 H 25 H 8.9104 32.3070 58.3565 H 26 H 8.6963 35.7851 59.7979 H 27 H 8.0880 35.0239 61.2979 H 28 H 5.2803 33.3152 58.2330 H 29 H 5.3162 29.4519 59.9990 H 30 H 6.9382 30.0797 59.8141 H 31 H 6.4475 28.5402 57.9595 H 32 H 4.9754 29.4252 57.5643 H 33 H 7.8453 30.4471 57.3160 H 34 H 6.7661 30.0682 55.9930 H 35 H 5.3128 31.9099 56.4738 H 36 H 6.9452 32.5494 56.4366 H 37 H 5.4048 31.9199 60.4198 H 38 H 4.2978 31.4592 59.1431 H 39 H 10.0304 34.0209 59.2839 H 40 H 11.6677 34.0471 60.6284 H 41 H 15.1931 31.8828 64.4895 H 42 H 11.3080 31.2488 62.9865 H 43 H 13.5233 34.6250 61.7684 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 19 2 19 16 20 1 20 17 18 2 21 17 21 1 22 18 19 1 23 18 23 1 24 20 21 2 25 21 22 1 26 1 24 1 27 1 25 1 28 3 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 12 39 1 42 15 40 1 43 17 41 1 44 19 42 1 45 20 43 1 @PROPERTY_DATA Total_Score | 2.8173 Crash | -1.7417 Polar | 0.0453 FragIndex | 1 FragRMSD | 1.400 @MOLECULE BindingDB_15682 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.5741 33.5764 60.6783 C 2 C 8.4831 33.2137 58.6381 C 3 C 9.0480 34.4850 58.9846 C 4 N 7.6789 32.6923 59.5623 N 5 C 7.0943 31.3527 59.6120 C 6 C 6.3976 30.7085 57.1797 C 7 C 4.8996 30.8180 57.5683 C 8 C 4.6884 31.7840 58.7624 C 9 C 5.5694 31.3631 59.9685 C 10 C 7.3121 30.3973 58.3996 C 11 O 8.8400 32.6542 57.6085 O 12 C 8.6962 34.6314 60.4831 C 13 C 9.8697 34.4481 61.3466 C 14 O 10.2554 35.3880 62.0332 O 15 N 10.4879 33.2741 61.3975 N 16 C 11.6461 32.9574 62.0456 C 17 C 14.0587 32.1338 63.2825 C 18 C 14.0107 33.3436 62.5651 C 19 C 12.8119 33.7552 61.9527 C 20 C 11.7123 31.7358 62.7603 C 21 C 12.9054 31.3237 63.3745 C 22 Cl 12.9393 29.8517 64.2192 Cl 23 F 15.1831 31.7793 63.8363 F 24 H 6.5978 34.0723 60.6671 H 25 H 7.6929 33.0492 61.6298 H 26 H 10.1277 34.4989 58.7973 H 27 H 8.5746 35.2764 58.3891 H 28 H 7.5936 30.8642 60.4590 H 29 H 6.5127 29.9145 56.4388 H 30 H 6.7011 31.6447 56.7096 H 31 H 4.3232 31.1835 56.7134 H 32 H 4.5131 29.8275 57.8372 H 33 H 4.9469 32.8067 58.4620 H 34 H 3.6334 31.7742 59.0597 H 35 H 5.2677 30.3559 60.2774 H 36 H 5.3574 32.0204 60.8176 H 37 H 8.3547 30.4388 58.0856 H 38 H 7.1051 29.3667 58.7238 H 39 H 8.2817 35.6334 60.6572 H 40 H 10.0295 32.5232 60.9699 H 41 H 14.8475 33.9260 62.4803 H 42 H 12.8039 34.6226 61.4051 H 43 H 10.8759 31.1506 62.8257 H @BOND 1 1 4 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 11 2 6 3 12 1 7 4 5 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 12 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 19 2 19 16 20 1 20 17 18 2 21 17 21 1 22 17 23 1 23 18 19 1 24 20 21 2 25 21 22 1 26 1 24 1 27 1 25 1 28 3 26 1 29 3 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 12 39 1 42 15 40 1 43 18 41 1 44 19 42 1 45 20 43 1 @PROPERTY_DATA Total_Score | 5.3553 Crash | -0.9710 Polar | 1.1571 FragIndex | 1 FragRMSD | 1.140 @MOLECULE BindingDB_15695 37 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C 4.5084 30.4241 59.4655 C 2 C 4.7115 29.7236 58.2614 C 3 C 5.8145 30.0402 57.4504 C 4 C 6.7192 31.0447 57.8446 C 5 C 6.5318 31.7505 59.0594 C 6 C 5.4087 31.4341 59.8539 C 7 C 8.7282 32.3733 59.9765 C 8 C 7.1875 33.9980 59.6096 C 9 C 8.2748 34.7276 60.1986 C 10 C 9.4502 33.7423 60.0412 C 11 N 7.4345 32.7053 59.4711 N 12 O 6.1446 34.5538 59.2947 O 13 C 10.5442 33.9305 60.9873 C 14 O 11.0416 35.0502 61.0118 O 15 N 11.0929 32.9024 61.6345 N 16 C 12.2777 32.7950 62.3278 C 17 C 13.2943 33.7785 62.4086 C 18 C 14.5383 33.4916 63.0132 C 19 C 14.7755 32.2229 63.5618 C 20 C 13.7573 31.2531 63.5510 C 21 C 12.5164 31.5480 62.9501 C 22 Cl 15.7638 34.6604 63.0602 Cl 23 H 3.7098 30.1940 60.0565 H 24 H 4.0627 28.9855 57.9812 H 25 H 5.9634 29.5384 56.5734 H 26 H 7.5089 31.2673 57.2355 H 27 H 5.2510 31.9229 60.7376 H 28 H 9.2719 31.6869 59.3152 H 29 H 8.6244 31.9186 60.9683 H 30 H 8.4640 35.6601 59.6615 H 31 H 8.0542 34.9348 61.2476 H 32 H 9.8740 33.9113 59.0418 H 33 H 10.6326 32.0576 61.5067 H 34 H 13.1574 34.7109 62.0161 H 35 H 15.6963 31.9928 63.9471 H 36 H 13.9314 30.3275 63.9552 H 37 H 11.7987 30.8221 62.9493 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 4 5 1 6 5 6 2 7 5 11 1 8 7 10 1 9 7 11 1 10 8 9 1 11 8 11 1 12 8 12 2 13 9 10 1 14 10 13 1 15 13 14 2 16 13 15 am 17 15 16 1 18 16 17 2 19 16 21 1 20 17 18 1 21 18 19 2 22 18 22 1 23 19 20 1 24 20 21 2 25 1 23 1 26 2 24 1 27 3 25 1 28 4 26 1 29 6 27 1 30 7 28 1 31 7 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 15 33 1 36 17 34 1 37 19 35 1 38 20 36 1 39 21 37 1 @PROPERTY_DATA Total_Score | 1.2561 Crash | -2.3088 Polar | 0.6705 FragIndex | 1 FragRMSD | 1.419 @MOLECULE BindingDB_15696 40 42 0 0 0 SMALL NO_CHARGES @ATOM 1 C 5.5765 29.5085 58.9379 C 2 C 4.2620 29.8573 58.5750 C 3 C 3.9629 31.2179 58.3480 C 4 C 4.9475 32.2097 58.5297 C 5 C 6.2576 31.8732 58.9469 C 6 C 6.5615 30.5009 59.1242 C 7 C 8.5490 32.8416 58.7917 C 8 C 6.9579 33.9393 59.9707 C 9 C 8.1122 34.7609 60.1909 C 10 C 9.2737 33.8525 59.7277 C 11 N 7.1907 32.8512 59.2415 N 12 O 5.8836 34.2446 60.4729 O 13 C 9.9711 33.2219 60.8483 C 14 O 9.4044 32.3141 61.4581 O 15 N 11.2136 33.6135 61.1446 N 16 C 12.1356 33.1359 62.0421 C 17 C 12.0299 31.9461 62.8081 C 18 C 13.0960 31.4994 63.6164 C 19 C 14.2816 32.2528 63.6877 C 20 C 14.3944 33.4522 62.9632 C 21 C 13.3333 33.8840 62.1452 C 22 Cl 12.9631 30.0403 64.4646 Cl 23 C 3.2175 28.8078 58.4700 C 24 H 5.8202 28.5315 59.1056 H 25 H 3.0224 31.5037 58.0715 H 26 H 4.6994 33.1839 58.3657 H 27 H 7.4877 30.2156 59.4379 H 28 H 8.5776 33.1848 57.7555 H 29 H 9.0136 31.8522 58.8389 H 30 H 8.0442 35.6610 59.5776 H 31 H 8.2067 35.0525 61.2419 H 32 H 9.9785 34.4474 59.1384 H 33 H 11.5251 34.3657 60.6086 H 34 H 11.1947 31.3674 62.7616 H 35 H 15.0695 31.9280 64.2508 H 36 H 15.2577 34.0007 63.0190 H 37 H 13.4560 34.7497 61.6079 H 38 H 3.5036 28.0628 57.7279 H 39 H 2.2466 29.2178 58.1809 H 40 H 3.1004 28.3064 59.4334 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 23 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 11 1 9 7 10 1 10 7 11 1 11 8 9 1 12 8 11 1 13 8 12 2 14 9 10 1 15 10 13 1 16 13 14 2 17 13 15 am 18 15 16 1 19 16 17 2 20 16 21 1 21 17 18 1 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 1 24 1 27 3 25 1 28 4 26 1 29 6 27 1 30 7 28 1 31 7 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 15 33 1 36 17 34 1 37 19 35 1 38 20 36 1 39 21 37 1 40 23 38 1 41 23 39 1 42 23 40 1 @PROPERTY_DATA Total_Score | 1.8256 Crash | -1.0872 Polar | 0.0776 FragIndex | 1 FragRMSD | 1.284