@MOLECULE BindingDB_11444 38 41 0 0 0 SMALL NO_CHARGES @ATOM 1 C 11.2236 -9.9480 11.8182 C 2 C 11.7058 -9.2001 10.7916 C 3 C 12.9440 -8.5931 10.8930 C 4 C 13.2603 -9.5712 12.9691 C 5 C 13.8528 -9.9601 14.1538 C 6 C 12.9088 -10.7775 14.7525 C 7 N 12.0368 -10.1459 12.8906 N 8 N 11.8292 -10.8632 13.9568 N 9 N 13.7007 -8.7849 11.9682 N 10 N 10.0633 -10.5446 11.8041 N 11 C 8.9344 -10.3599 10.9896 C 12 C 8.6159 -11.5179 10.1013 C 13 C 7.3663 -12.4030 8.1967 C 14 C 7.6808 -11.3317 9.0526 C 15 C 9.1718 -12.8115 10.2746 C 16 C 8.8183 -13.8508 9.3974 C 17 N 7.9401 -13.6150 8.3908 N 18 C 13.4432 -7.7693 9.9020 C 19 C 13.7478 -8.2924 8.6233 C 20 C 14.2216 -7.4489 7.6065 C 21 C 14.3888 -6.0737 7.8601 C 22 C 14.0815 -5.5415 9.1213 C 23 C 13.6230 -6.3831 10.1479 C 24 Br 14.6446 -8.1419 5.9338 Br 25 H 11.1702 -9.0786 9.9639 H 26 H 14.7791 -9.7153 14.5129 H 27 H 13.0082 -11.2430 15.6514 H 28 H 9.9428 -11.1964 12.4610 H 29 H 8.0738 -10.2226 11.6494 H 30 H 9.0134 -9.4449 10.4052 H 31 H 6.7113 -12.2725 7.4256 H 32 H 7.2437 -10.4234 8.8948 H 33 H 9.8332 -13.0068 11.0263 H 34 H 9.2205 -14.7830 9.5056 H 35 H 13.6137 -9.2894 8.4243 H 36 H 14.7395 -5.4656 7.1221 H 37 H 14.1879 -4.5390 9.2968 H 38 H 13.3731 -5.9707 11.0551 H @BOND 1 1 2 2 2 1 7 1 3 1 10 1 4 2 3 1 5 3 9 2 6 3 18 1 7 4 5 2 8 4 7 1 9 4 9 1 10 5 6 1 11 6 8 2 12 7 8 1 13 10 11 1 14 11 12 1 15 12 14 1 16 12 15 2 17 13 14 2 18 13 17 1 19 15 16 1 20 16 17 2 21 18 19 2 22 18 23 1 23 19 20 1 24 20 21 2 25 20 24 1 26 21 22 1 27 22 23 2 28 2 25 1 29 5 26 1 30 6 27 1 31 10 28 1 32 11 29 1 33 11 30 1 34 13 31 1 35 14 32 1 36 15 33 1 37 16 34 1 38 19 35 1 39 21 36 1 40 22 37 1 41 23 38 1 @PROPERTY_DATA Total_Score | 9.2655 Crash | -0.7165 Polar | 3.0057 FragIndex | 1 FragRMSD | 0.176 @MOLECULE BindingDB_11457 38 41 0 0 0 SMALL NO_CHARGES @ATOM 1 C 11.5212 -8.9576 10.5037 C 2 C 10.9548 -9.8144 11.4770 C 3 C 12.8372 -8.4657 10.6980 C 4 N 13.5439 -8.8266 11.8026 N 5 N 9.7033 -10.3478 11.4116 N 6 C 8.6868 -10.2240 10.4145 C 7 C 8.4571 -11.4675 9.6234 C 8 C 8.7923 -13.8389 9.1264 C 9 C 9.0641 -12.7144 9.9259 C 10 C 7.5878 -11.4060 8.5091 C 11 C 7.3513 -12.5529 7.7375 C 12 N 7.9593 -13.7217 8.0663 N 13 C 13.4447 -7.6043 9.7602 C 14 C 14.2838 -7.1703 7.5041 C 15 C 13.6760 -8.0335 8.4330 C 16 C 13.8169 -6.2960 10.1396 C 17 C 14.4112 -5.4312 9.2048 C 18 C 14.6503 -5.8701 7.8913 C 19 Br 14.6262 -7.7605 5.7750 Br 20 C 12.9922 -9.6646 12.7101 C 21 C 12.5676 -10.9424 14.3515 C 22 N 11.7380 -10.1460 12.5404 N 23 N 11.4929 -10.9261 13.5439 N 24 N 13.5238 -10.1527 13.8369 N 25 H 10.9973 -8.6812 9.6706 H 26 H 9.4733 -10.9506 12.1358 H 27 H 7.7546 -9.9817 10.9296 H 28 H 8.8957 -9.3930 9.7385 H 29 H 9.2206 -14.7357 9.3357 H 30 H 9.7010 -12.8127 10.7231 H 31 H 7.1383 -10.5272 8.2456 H 32 H 6.7355 -12.5146 6.9296 H 33 H 13.4117 -8.9810 8.1398 H 34 H 13.6335 -5.9564 11.0913 H 35 H 14.6725 -4.4840 9.4852 H 36 H 15.0983 -5.2443 7.2209 H 37 H 12.6470 -11.4710 15.2186 H 38 H 10.6693 -11.4247 13.6674 H @BOND 1 1 2 2 2 1 3 1 3 2 5 1 4 2 22 1 5 3 4 2 6 3 13 1 7 4 20 1 8 5 6 1 9 6 7 1 10 7 9 1 11 7 10 2 12 8 9 2 13 8 12 1 14 10 11 1 15 11 12 2 16 13 15 2 17 13 16 1 18 14 15 1 19 14 18 2 20 14 19 1 21 16 17 2 22 17 18 1 23 20 22 2 24 20 24 1 25 21 23 1 26 21 24 2 27 22 23 1 28 1 25 1 29 5 26 1 30 6 27 1 31 6 28 1 32 8 29 1 33 9 30 1 34 10 31 1 35 11 32 1 36 15 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 21 37 1 41 23 38 1 @PROPERTY_DATA Total_Score | 8.2097 Crash | -1.0056 Polar | 3.1364 FragIndex | 1 FragRMSD | 0.467