@MOLECULE BindingDB_15653 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 41.3077 50.6642 60.0857 C 2 C 40.2705 50.9084 58.0927 C 3 C 39.4026 50.0117 58.8034 C 4 N 41.3741 51.2381 58.7647 N 5 C 42.6453 51.7199 58.1873 C 6 C 42.6946 54.0625 59.2543 C 7 C 42.5638 54.7464 57.8687 C 8 C 41.9047 53.8015 56.8247 C 9 C 42.6009 52.4092 56.7742 C 10 C 43.4366 52.7017 59.1180 C 11 O 40.0200 51.1735 56.9195 O 12 C 39.8563 50.1437 60.2670 C 13 C 38.9525 50.9896 61.0471 C 14 O 39.1596 52.1954 61.0841 O 15 N 37.7998 50.4660 61.4704 N 16 C 36.7160 51.0926 62.0428 C 17 C 34.2898 51.0518 62.4310 C 18 C 35.4602 50.4505 61.9287 C 19 C 36.7718 52.3275 62.7366 C 20 C 35.6018 52.9358 63.2349 C 21 C 34.3571 52.3026 63.0690 C 22 Cl 35.7113 54.4395 64.0071 Cl 23 H 42.0258 49.8311 60.1531 H 24 H 41.5559 51.3952 60.8651 H 25 H 38.3471 50.2469 58.6528 H 26 H 39.5944 49.0022 58.4286 H 27 H 43.2743 50.8321 58.0678 H 28 H 43.2538 54.7159 59.9354 H 29 H 41.6944 53.9026 59.6762 H 30 H 41.9621 55.6502 57.9701 H 31 H 43.5657 55.0312 57.5171 H 32 H 40.8487 53.6609 57.0765 H 33 H 41.9619 54.2669 55.8334 H 34 H 43.6331 52.5508 56.4046 H 35 H 42.1044 51.7621 56.0386 H 36 H 43.6007 52.2622 60.1083 H 37 H 44.4396 52.8809 58.7017 H 38 H 39.9013 49.1483 60.7341 H 39 H 37.6603 49.5298 61.2591 H 40 H 33.3843 50.5852 62.3139 H 41 H 35.3845 49.5468 61.4514 H 42 H 37.6715 52.7910 62.8898 H 43 H 33.4936 52.7391 63.4029 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 | 5.5215 Crash | -1.0178 Polar | 1.6324 FragIndex | 1 FragRMSD | 0.939 @MOLECULE BindingDB_15654 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 40.9185 51.1742 60.4975 C 2 C 40.1055 51.3533 58.3883 C 3 C 39.5929 50.0748 58.7869 C 4 N 40.8736 51.9556 59.2962 N 5 C 41.4800 53.2866 59.2554 C 6 C 42.2554 53.6738 56.8017 C 7 C 43.7421 53.5816 57.2388 C 8 C 43.9038 52.7446 58.5300 C 9 C 42.9961 53.3028 59.6559 C 10 C 41.3321 54.1440 57.9577 C 11 O 39.7452 51.8196 57.3156 O 12 C 39.9368 49.9946 60.2913 C 13 C 38.7417 50.0335 61.1359 C 14 O 38.5108 49.0672 61.8573 O 15 N 37.9388 51.0870 61.1374 N 16 C 36.7520 51.1956 61.7999 C 17 C 35.3978 52.2731 63.5276 C 18 C 36.5982 52.1764 62.7992 C 19 C 35.6566 50.3529 61.4876 C 20 C 34.4410 50.4693 62.1928 C 21 C 34.3223 51.4145 63.2317 C 22 Cl 32.9004 51.4783 64.1490 Cl 23 H 41.9309 50.7936 60.6643 H 24 H 40.6275 51.7912 61.3553 H 25 H 38.5147 50.0124 58.5972 H 26 H 40.0922 49.2853 58.2138 H 27 H 40.9514 53.8560 60.0376 H 28 H 42.1655 54.3735 55.9668 H 29 H 41.9357 52.6920 56.4399 H 30 H 44.3286 53.1243 56.4391 H 31 H 44.1307 54.5883 57.4151 H 32 H 43.6446 51.6995 58.3325 H 33 H 44.9465 52.7812 58.8555 H 34 H 43.2961 54.3342 59.8578 H 35 H 43.1697 52.7477 60.5782 H 36 H 40.2975 54.1523 57.6284 H 37 H 41.5908 55.1911 58.1895 H 38 H 40.4803 49.0576 60.4683 H 39 H 38.2564 51.8897 60.6821 H 40 H 35.3247 52.9490 64.2894 H 41 H 37.3787 52.7959 63.0320 H 42 H 35.7317 49.6552 60.7423 H 43 H 33.6556 49.8532 61.9602 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 | 4.5077 Crash | -1.9376 Polar | 1.4085 FragIndex | 1 FragRMSD | 1.218 @MOLECULE BindingDB_15671 49 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C 40.6373 51.4551 60.6704 C 2 C 40.0878 51.4152 58.4680 C 3 C 39.3913 50.2587 58.9611 C 4 N 40.8285 52.0545 59.3742 N 5 C 41.6178 53.2844 59.2539 C 6 C 42.2839 53.5256 56.7432 C 7 C 43.7819 53.3637 57.0988 C 8 C 43.9435 52.4923 58.3693 C 9 C 43.1488 53.0932 59.5582 C 10 C 41.4924 54.1253 57.9382 C 11 O 39.9563 51.7078 57.2748 O 12 C 39.7145 50.2204 60.4753 C 13 C 38.5480 50.1956 61.3603 C 14 O 38.3425 49.1892 62.0317 O 15 N 37.7493 51.2540 61.4565 N 16 C 36.6214 51.3835 62.2210 C 17 C 34.1868 51.9659 63.5508 C 18 C 35.3394 52.7093 63.8396 C 19 C 36.5684 52.4215 63.1920 C 20 C 35.4466 50.6296 61.9303 C 21 C 34.2421 50.9220 62.6183 C 22 C 35.4382 49.5633 60.8985 C 23 C 37.7885 53.1735 63.5843 C 24 H 41.5825 51.1236 61.1124 H 25 H 40.1916 52.1964 61.3474 H 26 H 38.3140 50.3481 58.7712 H 27 H 39.7581 49.3479 58.4653 H 28 H 41.2378 53.9475 60.0444 H 29 H 42.1742 54.1801 55.8694 H 30 H 41.8823 52.5288 56.4962 H 31 H 44.3075 52.8849 56.2649 H 32 H 44.2344 54.3436 57.2714 H 33 H 43.5920 51.4700 58.1735 H 34 H 45.0046 52.4307 58.6375 H 35 H 43.5802 54.0732 59.7939 H 36 H 43.3007 52.4731 60.4379 H 37 H 40.4430 54.2460 57.6677 H 38 H 41.8792 55.1356 58.1290 H 39 H 40.3095 49.3123 60.6668 H 40 H 38.0283 52.0545 60.9820 H 41 H 33.3114 52.1631 64.0422 H 42 H 35.2777 53.4562 64.5364 H 43 H 33.3869 50.3860 62.4357 H 44 H 35.8003 49.9605 59.9466 H 45 H 34.4396 49.1553 60.7352 H 46 H 36.0777 48.7352 61.2094 H 47 H 38.4672 52.5036 64.1201 H 48 H 37.5639 54.0241 64.2338 H 49 H 38.2983 53.5559 62.6978 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 19 23 1 24 20 21 2 25 20 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 21 43 1 46 22 44 1 47 22 45 1 48 22 46 1 49 23 47 1 50 23 48 1 51 23 49 1 @PROPERTY_DATA Total_Score | 6.0785 Crash | -1.9583 Polar | 0.9504 FragIndex | 1 FragRMSD | 1.197 @MOLECULE BindingDB_15672 49 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C 40.0801 52.0039 58.6319 C 2 C 41.7992 50.5853 58.9942 C 3 C 40.7747 49.9836 59.7826 C 4 N 41.4559 51.7035 58.3586 N 5 C 42.2242 52.4904 57.3667 C 6 C 44.3560 53.2193 58.6581 C 7 C 43.8681 54.6933 58.7060 C 8 C 42.3230 54.7899 58.5608 C 9 C 41.8232 54.0077 57.3147 C 10 C 43.7898 52.4507 57.4205 C 11 O 42.8933 50.0241 58.9532 O 12 C 39.5372 50.8716 59.5404 C 13 C 38.8600 51.3738 60.7383 C 14 O 39.4645 52.1681 61.4597 O 15 N 37.6030 50.9928 60.9801 N 16 C 36.6494 51.4129 61.8790 C 17 C 34.5403 52.3116 63.5495 C 18 C 35.7170 53.0729 63.4689 C 19 C 36.7579 52.6171 62.6246 C 20 C 35.4392 50.6612 61.9699 C 21 C 34.3972 51.1246 62.8117 C 22 C 35.2159 49.4189 61.1793 C 23 C 35.8262 54.3483 64.2210 C 24 H 39.9927 52.9865 59.1297 H 25 H 39.5124 52.0315 57.6855 H 26 H 40.5904 48.9550 59.4393 H 27 H 41.0960 49.9625 60.8277 H 28 H 41.9442 52.0738 56.3898 H 29 H 45.4514 53.2102 58.6096 H 30 H 44.0582 52.7206 59.5954 H 31 H 44.1731 55.1499 59.6527 H 32 H 44.3386 55.2490 57.8885 H 33 H 41.8487 54.3938 59.4641 H 34 H 42.0403 55.8457 58.4574 H 35 H 42.2516 54.4665 56.4122 H 36 H 40.7416 54.1363 57.2229 H 37 H 44.1602 51.4258 57.4139 H 38 H 44.1933 52.9340 56.5074 H 39 H 38.8267 50.2813 58.9408 H 40 H 37.2971 50.2946 60.3775 H 41 H 33.7719 52.6150 64.1501 H 42 H 37.5765 53.2094 62.5396 H 43 H 33.5208 50.6080 62.8970 H 44 H 35.2406 49.6542 60.1107 H 45 H 34.2564 48.9409 61.3979 H 46 H 36.0029 48.6954 61.4066 H 47 H 35.1120 55.0739 63.8231 H 48 H 36.8239 54.7852 64.1634 H 49 H 35.5913 54.1803 65.2748 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 20 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 21 43 1 46 22 44 1 47 22 45 1 48 22 46 1 49 23 47 1 50 23 48 1 51 23 49 1 @PROPERTY_DATA Total_Score | 4.4509 Crash | -1.8706 Polar | 0.0000 FragIndex | 1 FragRMSD | 1.232 @MOLECULE BindingDB_15677 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 39.8889 51.7551 58.6593 C 2 C 41.8417 50.7107 59.0553 C 3 C 40.9132 49.9256 59.8287 C 4 N 41.3086 51.7694 58.4583 N 5 C 41.9307 52.8101 57.6225 C 6 C 44.3191 53.3196 58.5958 C 7 C 43.8444 54.7203 59.0613 C 8 C 42.3112 54.7470 59.3059 C 9 C 41.5368 54.2748 58.0456 C 10 C 43.4794 52.7757 57.4032 C 11 O 43.0195 50.3776 59.0335 O 12 C 39.5611 50.3608 59.2454 C 13 C 38.4127 50.3193 60.1463 C 14 O 37.4917 49.5769 59.8387 O 15 N 38.2946 51.1974 61.1397 N 16 C 37.1854 51.4987 61.8944 C 17 C 34.9344 52.3804 63.3702 C 18 C 34.8846 51.1531 62.6838 C 19 C 36.0140 50.7060 61.9697 C 20 C 37.2230 52.7089 62.6220 C 21 C 36.1035 53.1631 63.3430 C 22 Cl 36.1719 54.6330 64.1803 Cl 23 Cl 33.4700 50.2179 62.7129 Cl 24 H 39.6059 52.5618 59.3436 H 25 H 39.3638 51.8899 57.7107 H 26 H 41.0740 48.8519 59.6910 H 27 H 41.0229 50.1759 60.8891 H 28 H 41.5016 52.6701 56.6209 H 29 H 45.3708 53.3709 58.3002 H 30 H 44.2496 52.6447 59.4504 H 31 H 44.3627 54.9874 59.9908 H 32 H 44.1083 55.4631 58.3018 H 33 H 42.0665 54.0858 60.1472 H 34 H 42.0061 55.7669 59.5707 H 35 H 41.7601 54.9651 57.2171 H 36 H 40.4634 54.3582 58.2360 H 37 H 43.7995 51.7618 57.1558 H 38 H 43.7208 53.3971 56.5357 H 39 H 39.3709 49.6938 58.3909 H 40 H 39.0440 51.8103 61.2382 H 41 H 34.1153 52.6984 63.8943 H 42 H 35.9715 49.7981 61.5047 H 43 H 38.0711 53.2822 62.6051 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 | 3.1759 Crash | -1.1567 Polar | 0.0296 FragIndex | 1 FragRMSD | 1.495 @MOLECULE BindingDB_15682 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 41.0980 50.8709 60.3671 C 2 C 40.1364 51.2376 58.3441 C 3 C 39.6156 49.9470 58.6962 C 4 N 40.9712 51.7529 59.2484 N 5 C 41.6081 53.0724 59.2770 C 6 C 42.2596 53.6267 56.8205 C 7 C 43.7643 53.5009 57.1764 C 8 C 43.9871 52.5585 58.3850 C 9 C 43.1399 53.0163 59.6016 C 10 C 41.4066 54.0288 58.0563 C 11 O 39.7612 51.7622 57.3036 O 12 C 39.9905 49.8005 60.1900 C 13 C 38.8503 49.9734 61.0903 C 14 O 38.5600 49.0449 61.8438 O 15 N 38.1839 51.1215 61.1470 N 16 C 37.0366 51.3949 61.8381 C 17 C 34.6391 52.1358 63.1599 C 18 C 34.6923 50.9455 62.4087 C 19 C 35.8815 50.5777 61.7534 C 20 C 36.9681 52.5876 62.5906 C 21 C 35.7796 52.9637 63.2508 C 22 Cl 35.7556 54.4075 64.1320 Cl 23 F 33.5199 52.4587 63.7515 F 24 H 42.0818 50.3879 60.3513 H 25 H 40.9913 51.4091 61.3124 H 26 H 38.5413 49.8878 58.5219 H 27 H 40.1139 49.1802 58.0908 H 28 H 41.1349 53.5906 60.1197 H 29 H 42.1317 54.3758 56.0338 H 30 H 41.9253 52.6681 56.4205 H 31 H 44.3114 53.1081 56.3154 H 32 H 44.1656 54.4921 57.4141 H 33 H 43.7130 51.5352 58.1129 H 34 H 45.0458 52.5606 58.6609 H 35 H 43.4776 54.0158 59.9079 H 36 H 43.3449 52.3600 60.4494 H 37 H 40.3500 54.0762 57.7837 H 38 H 41.6986 55.0455 58.3537 H 39 H 40.4366 48.8057 60.3416 H 40 H 38.5712 51.8667 60.6539 H 41 H 33.8696 50.3479 62.3333 H 42 H 35.8873 49.7261 61.1913 H 43 H 37.7936 53.1827 62.6607 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 | 4.9681 Crash | -1.3654 Polar | 1.1507 FragIndex | 1 FragRMSD | 1.133 @MOLECULE BindingDB_15695 37 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C 42.5140 54.9764 58.2442 C 2 C 43.8901 54.7469 58.0576 C 3 C 44.3995 53.4312 58.1225 C 4 C 43.5290 52.3493 58.3721 C 5 C 42.1493 52.5644 58.6241 C 6 C 41.6549 53.8944 58.5359 C 7 C 40.0095 51.3407 58.4209 C 8 C 41.6235 50.5232 59.7721 C 9 C 40.5594 49.5801 59.9541 C 10 C 39.3369 50.3747 59.4323 C 11 N 41.3181 51.5152 58.9493 N 12 O 42.6955 50.3878 60.3439 O 13 C 38.6103 51.0292 60.5310 C 14 O 39.0915 52.0318 61.0556 O 15 N 37.4114 50.5648 60.8715 N 16 C 36.4741 51.1093 61.7131 C 17 C 36.6193 52.3128 62.4516 C 18 C 35.5561 52.8251 63.2259 C 19 C 34.3372 52.1212 63.2833 C 20 C 34.1887 50.9083 62.5926 C 21 C 35.2486 50.4048 61.8180 C 22 Cl 35.7449 54.2829 64.0648 Cl 23 H 42.1454 55.9314 58.1968 H 24 H 44.5209 55.5240 57.8800 H 25 H 45.3928 53.2570 57.9598 H 26 H 43.9105 51.4059 58.3911 H 27 H 40.6720 54.0914 58.7277 H 28 H 40.0983 50.8730 57.4384 H 29 H 39.4406 52.2691 58.3022 H 30 H 40.7482 48.6900 59.3434 H 31 H 40.4560 49.2819 61.0007 H 32 H 38.6634 49.7064 58.8825 H 33 H 37.1062 49.7900 60.3642 H 34 H 37.5046 52.8162 62.4430 H 35 H 33.5478 52.4994 63.8082 H 36 H 33.2989 50.3989 62.6551 H 37 H 35.0991 49.5316 61.3049 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 | 2.5846 Crash | -1.2382 Polar | 0.2928 FragIndex | 1 FragRMSD | 1.277 @MOLECULE BindingDB_15698 40 42 0 0 0 SMALL NO_CHARGES @ATOM 1 C 43.1200 55.0839 58.8122 C 2 C 44.2514 54.7411 58.0604 C 3 C 44.4361 53.4131 57.6523 C 4 C 43.5004 52.4264 58.0174 C 5 C 42.3736 52.7288 58.8281 C 6 C 42.1997 54.0900 59.1929 C 7 C 40.2004 52.0564 59.8275 C 8 C 41.6532 50.4306 59.2623 C 9 C 40.5741 49.6894 59.8532 C 10 C 39.4276 50.7194 59.8846 C 11 N 41.4681 51.7486 59.2400 N 12 O 42.6850 49.8442 58.9663 O 13 C 38.4562 50.6048 60.9668 C 14 O 38.2134 49.5059 61.4532 O 15 N 37.6629 51.6386 61.2207 N 16 C 36.5413 51.6550 61.9944 C 17 C 35.4279 50.7869 61.7952 C 18 C 34.3124 50.9062 62.6706 C 19 C 34.2775 51.9128 63.6545 C 20 C 35.3520 52.8006 63.7988 C 21 C 36.4794 52.6706 62.9733 C 22 Cl 32.9617 49.8851 62.5823 Cl 23 C 35.3760 49.8087 60.6685 C 24 H 42.9732 56.0532 59.0964 H 25 H 44.9302 55.4604 57.8020 H 26 H 45.2453 53.1634 57.0797 H 27 H 43.6511 51.4824 57.6644 H 28 H 41.4044 54.3823 59.7621 H 29 H 39.6470 52.7820 59.2220 H 30 H 40.3525 52.4605 60.8346 H 31 H 40.3058 48.8180 59.2471 H 32 H 40.8653 49.3667 60.8581 H 33 H 38.8693 50.6171 58.9456 H 34 H 37.9343 52.4941 60.8529 H 35 H 33.4630 52.0094 64.2665 H 36 H 35.3154 53.5351 64.5098 H 37 H 37.2615 53.3188 63.1008 H 38 H 34.4692 49.9664 60.0832 H 39 H 35.3747 48.7986 61.0712 H 40 H 36.2132 49.8913 59.9746 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 17 23 1 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 1 24 1 27 2 25 1 28 3 26 1 29 4 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 15 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 | 3.2066 Crash | -1.9973 Polar | 0.0391 FragIndex | 1 FragRMSD | 1.346 @MOLECULE BindingDB_15701 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 43.0382 55.0205 58.5298 C 2 C 44.4083 54.6767 58.4923 C 3 C 44.7641 53.3111 58.5379 C 4 C 43.7781 52.3183 58.6707 C 5 C 42.4071 52.6585 58.7328 C 6 C 42.0544 54.0236 58.6317 C 7 C 40.3593 51.9666 59.8872 C 8 C 41.4924 50.4180 58.6852 C 9 C 40.4665 49.6365 59.3234 C 10 C 39.4555 50.7323 59.7236 C 11 N 41.4534 51.7030 59.0100 N 12 O 42.3117 49.8937 57.9442 O 13 C 38.5575 50.5273 60.8546 C 14 O 38.5367 49.4679 61.4643 O 15 N 37.6934 51.4990 61.1122 N 16 C 36.6510 51.5383 61.9930 C 17 C 35.4828 50.7169 61.9005 C 18 C 34.3827 51.0126 62.7666 C 19 C 34.4450 52.0809 63.6725 C 20 C 35.5847 52.8941 63.7294 C 21 C 36.6818 52.6241 62.8909 C 22 Cl 32.9134 50.1463 62.7384 Cl 23 C 35.3152 49.6640 60.8623 C 24 C 45.4315 55.7497 58.4507 C 25 H 42.7429 55.9978 58.5176 H 26 H 45.7423 53.0277 58.5162 H 27 H 44.0694 51.3448 58.7507 H 28 H 41.0723 54.3090 58.6478 H 29 H 39.7930 52.8585 59.6080 H 30 H 40.7281 52.0732 60.9157 H 31 H 40.0184 48.9048 58.6395 H 32 H 40.8861 49.1246 60.1951 H 33 H 38.8242 50.8853 58.8391 H 34 H 37.8778 52.3451 60.6695 H 35 H 33.6473 52.2884 64.2900 H 36 H 35.6120 53.6904 64.3713 H 37 H 37.4963 53.2453 62.9343 H 38 H 34.6486 50.0417 60.0685 H 39 H 34.8684 48.7586 61.2940 H 40 H 36.2545 49.3577 60.3976 H 41 H 45.3162 56.3499 57.5435 H 42 H 46.4472 55.3486 58.4608 H 43 H 45.3221 56.4034 59.3216 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 24 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 17 23 1 23 18 19 2 24 18 22 1 25 19 20 1 26 20 21 2 27 1 25 1 28 3 26 1 29 4 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 15 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 43 24 41 1 44 24 42 1 45 24 43 1 @PROPERTY_DATA Total_Score | 2.7319 Crash | -1.9661 Polar | 0.0381 FragIndex | 1 FragRMSD | 1.153