@MOLECULE BindingDB_19746 57 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C 59.9611 12.1295 -5.7130 C 2 C 61.6887 13.6341 -6.3985 C 3 N 60.5024 13.3815 -5.7786 N 4 N 62.3750 12.6228 -7.0028 N 5 C 62.1662 14.8412 -6.4008 C 6 N 62.6080 15.8964 -6.4092 N 7 C 60.6915 11.0841 -6.2976 C 8 C 61.4703 9.2325 -7.0649 C 9 C 61.8882 11.3534 -6.9589 C 10 N 60.4479 9.7651 -6.3661 N 11 N 62.3477 10.1849 -7.4573 N 12 C 63.5067 9.9830 -8.2911 C 13 C 63.1355 9.6296 -9.7716 C 14 C 63.2375 5.7333 -10.0333 C 15 C 62.8764 7.1302 -9.4588 C 16 C 63.1167 8.1018 -11.7259 C 17 C 63.4440 6.6912 -12.2894 C 18 N 63.4624 8.2457 -10.2724 N 19 N 62.8677 5.5812 -11.4727 N 20 C 61.4124 5.3456 -11.7101 C 21 N 58.7674 11.8531 -5.1283 N 22 C 57.8718 12.7807 -4.4968 C 23 C 57.1366 13.7103 -5.5161 C 24 C 56.1075 12.9428 -6.3876 C 25 C 55.0727 12.1905 -5.5089 C 26 C 55.7642 11.2535 -4.4860 C 27 C 56.8243 12.0049 -3.6366 C 28 H 61.5590 8.2370 -7.2693 H 29 H 64.1095 10.9023 -8.2908 H 30 H 64.1404 9.2045 -7.8561 H 31 H 62.0681 9.8251 -9.9385 H 32 H 63.6756 10.3471 -10.4040 H 33 H 64.3183 5.5879 -9.9396 H 34 H 62.7633 4.9521 -9.4291 H 35 H 61.7871 7.2318 -9.4056 H 36 H 63.2693 7.1709 -8.4415 H 37 H 63.6925 8.8263 -12.3116 H 38 H 62.0533 8.3095 -11.8910 H 39 H 63.0998 6.6220 -13.3251 H 40 H 64.5308 6.5689 -12.3084 H 41 H 64.4790 8.1454 -10.2087 H 42 H 63.3297 4.7261 -11.7940 H 43 H 61.0686 4.4839 -11.1347 H 44 H 61.2383 5.1240 -12.7648 H 45 H 60.8086 6.2099 -11.4343 H 46 H 58.5076 10.9196 -5.1075 H 47 H 58.4510 13.4121 -3.8165 H 48 H 56.6065 14.4953 -4.9670 H 49 H 57.8571 14.2048 -6.1702 H 50 H 55.5759 13.6454 -7.0386 H 51 H 56.6293 12.2247 -7.0272 H 52 H 54.4563 12.9112 -4.9678 H 53 H 54.4109 11.5976 -6.1483 H 54 H 55.0099 10.8241 -3.8195 H 55 H 56.2449 10.4271 -5.0176 H 56 H 57.3380 11.2825 -2.9958 H 57 H 56.3102 12.7129 -2.9784 H @BOND 1 1 3 2 2 1 7 1 3 1 21 1 4 2 3 1 5 2 4 2 6 2 5 1 7 4 9 1 8 5 6 3 9 7 9 2 10 7 10 1 11 8 10 2 12 8 11 1 13 9 11 1 14 11 12 1 15 12 13 1 16 13 18 1 17 14 15 1 18 14 19 1 19 15 18 1 20 16 17 1 21 16 18 1 22 17 19 1 23 19 20 1 24 21 22 1 25 22 23 1 26 22 27 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 8 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 15 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 21 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 26 55 1 59 27 56 1 60 27 57 1 @PROPERTY_DATA Total_Score | 2.1284 Crash | -0.4282 Polar | 0.0002 FragIndex | 1 FragRMSD | 0.760 @MOLECULE BindingDB_50156085 54 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C 60.6849 11.0372 -6.5157 C 2 C 61.9383 11.3069 -7.0633 C 3 C 59.9714 12.0709 -5.8828 C 4 N 60.4281 9.7350 -6.6949 N 5 N 62.4263 10.1633 -7.5767 N 6 N 62.4668 12.5546 -7.0091 N 7 N 60.5636 13.2991 -5.8456 N 8 C 61.4920 9.2153 -7.3396 C 9 C 61.7806 13.5565 -6.4025 C 10 N 58.7693 11.8257 -5.3033 N 11 N 62.7632 15.7888 -6.2900 N 12 C 62.3040 14.7400 -6.3386 C 13 C 63.7170 9.9823 -8.1810 C 14 N 63.1209 8.3787 -10.1308 N 15 C 63.6539 9.7227 -9.7104 C 16 C 58.0054 12.7661 -4.5227 C 17 O 61.0026 6.7715 -11.2582 O 18 C 62.8761 8.3141 -11.6121 C 19 C 63.9643 7.2453 -9.6376 C 20 C 62.1282 7.0535 -12.1215 C 21 C 60.1902 5.6547 -11.6736 C 22 C 57.2686 13.8350 -5.3906 C 23 C 57.0012 12.0205 -3.5974 C 24 C 56.0419 13.2555 -6.1479 C 25 C 55.7745 11.4549 -4.3529 C 26 C 55.0602 12.5534 -5.1832 C 27 H 61.5821 8.2274 -7.5827 H 28 H 58.4342 10.9185 -5.3556 H 29 H 64.3174 10.8842 -8.0377 H 30 H 64.2530 9.1841 -7.6688 H 31 H 62.2065 8.2788 -9.6963 H 32 H 63.0373 10.5238 -10.1195 H 33 H 64.6587 9.8601 -10.1262 H 34 H 58.7052 13.2922 -3.8624 H 35 H 62.2479 9.1615 -11.9048 H 36 H 63.8250 8.4048 -12.1536 H 37 H 64.9633 7.2806 -10.0633 H 38 H 63.5139 6.2820 -9.8903 H 39 H 64.0510 7.2598 -8.5548 H 40 H 62.8063 6.1895 -12.1245 H 41 H 61.8111 7.2330 -13.1573 H 42 H 59.6448 5.9135 -12.5976 H 43 H 59.4661 5.4511 -10.8850 H 44 H 60.7949 4.7478 -11.8494 H 45 H 56.9246 14.6397 -4.7351 H 46 H 57.9575 14.2802 -6.1136 H 47 H 57.5032 11.1987 -3.0773 H 48 H 56.6412 12.7165 -2.8320 H 49 H 55.5300 14.0739 -6.6683 H 50 H 56.3878 12.5473 -6.9063 H 51 H 56.0961 10.6502 -5.0200 H 52 H 55.0666 11.0310 -3.6359 H 53 H 54.6141 13.2901 -4.5080 H 54 H 54.2474 12.0997 -5.7651 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 3 7 2 7 3 10 1 8 4 8 2 9 5 8 1 10 5 13 1 11 6 9 2 12 7 9 1 13 9 12 1 14 10 16 1 15 11 12 3 16 13 15 1 17 14 15 1 18 14 18 1 19 14 19 1 20 16 22 1 21 16 23 1 22 17 20 1 23 17 21 1 24 18 20 1 25 22 24 1 26 23 25 1 27 24 26 1 28 25 26 1 29 8 27 1 30 10 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 15 32 1 35 15 33 1 36 16 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 22 46 1 49 23 47 1 50 23 48 1 51 24 49 1 52 24 50 1 53 25 51 1 54 25 52 1 55 26 53 1 56 26 54 1 @PROPERTY_DATA Total_Score | 1.4964 Crash | -0.5694 Polar | 0.0003 FragIndex | 1 FragRMSD | 0.636