@MOLECULE BindingDB_8061 35 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C 14.2569 -5.3076 11.9264 C 2 C 14.6365 -6.5555 13.8253 C 3 C 13.6141 -7.3741 13.2904 C 4 N 14.9521 -5.4744 13.0628 N 5 C 15.3984 -6.7596 15.0719 C 6 S 13.1414 -6.6017 11.8229 S 7 C 13.0082 -8.5846 13.7188 C 8 C 13.3206 -9.2804 14.9053 C 9 C 12.6090 -10.4496 15.2101 C 10 C 11.3568 -10.2599 13.2107 C 11 N 12.0381 -9.1253 12.9257 N 12 N 11.6477 -10.8999 14.3678 N 13 N 10.3989 -10.8181 12.4387 N 14 C 9.9102 -10.4817 11.2069 C 15 C 8.2001 -11.0061 9.5445 C 16 C 8.7967 -11.2378 10.7900 C 17 C 10.4234 -9.4934 10.3281 C 18 C 9.8312 -9.2328 9.0649 C 19 C 8.7028 -10.0063 8.6929 C 20 N 10.3321 -8.2789 8.2266 N 21 O 9.8280 -8.0542 7.0438 O 22 O 11.2510 -7.5590 8.5248 O 23 N 14.4525 -4.3466 11.0116 N 24 H 14.7261 -6.7625 15.9282 H 25 H 16.1248 -5.9592 15.2261 H 26 H 15.9413 -7.7021 15.0340 H 27 H 14.0290 -8.9831 15.5668 H 28 H 12.8184 -10.9613 16.0655 H 29 H 9.9483 -11.5754 12.8545 H 30 H 7.4038 -11.5811 9.2552 H 31 H 8.3966 -11.9650 11.3913 H 32 H 11.2442 -8.9603 10.5931 H 33 H 8.2420 -9.8602 7.7919 H 34 H 13.9124 -4.3206 10.2040 H 35 H 15.1959 -3.7309 11.1228 H @BOND 1 1 4 2 2 1 6 1 3 1 23 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 20 am 24 20 21 1 25 20 22 2 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 19 33 1 36 23 34 1 37 23 35 1 @PROPERTY_DATA Total_Score | 2.4804 Crash | -4.1601 Polar | 2.4460 FragIndex | 1 FragRMSD | 0.637 @MOLECULE BindingDB_8069 41 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C 14.2398 -5.3307 11.9454 C 2 C 14.6017 -6.5969 13.8327 C 3 C 13.5719 -7.3959 13.2811 C 4 N 14.9318 -5.5065 13.0863 N 5 C 15.3716 -6.8364 15.0818 C 6 S 13.1130 -6.6038 11.8160 S 7 C 12.9236 -8.5858 13.7039 C 8 C 13.1098 -9.1839 14.9696 C 9 C 12.3339 -10.3066 15.3083 C 10 C 11.2571 -10.2447 13.1958 C 11 N 12.0100 -9.1657 12.8685 N 12 N 11.4360 -10.7952 14.4211 N 13 N 10.3354 -10.8286 12.4011 N 14 C 10.0200 -10.5929 11.1019 C 15 C 9.7619 -9.2241 9.0788 C 16 C 10.0989 -9.3465 10.4340 C 17 C 9.5026 -11.6867 10.3670 C 18 C 9.1502 -11.5528 9.0200 C 19 C 9.2798 -10.3319 8.3086 C 20 N 8.9757 -10.2357 6.9637 N 21 C 8.9668 -11.4014 6.0833 C 22 C 8.6361 -8.9580 6.3551 C 23 N 14.4618 -4.3676 11.0392 N 24 H 14.7192 -6.7654 15.9483 H 25 H 16.1641 -6.0972 15.2003 H 26 H 15.8304 -7.8253 15.0495 H 27 H 13.7543 -8.8127 15.6757 H 28 H 12.4383 -10.7299 16.2329 H 29 H 9.8620 -11.5644 12.8098 H 30 H 9.8626 -8.3009 8.6544 H 31 H 10.4338 -8.5170 10.9331 H 32 H 9.3920 -12.5977 10.8158 H 33 H 8.7812 -12.3911 8.5520 H 34 H 9.9345 -11.9093 6.1587 H 35 H 8.8054 -11.1636 5.0265 H 36 H 8.1737 -12.1052 6.3776 H 37 H 7.8227 -8.5020 6.9339 H 38 H 8.2835 -9.0335 5.3191 H 39 H 9.5088 -8.2807 6.3570 H 40 H 13.9248 -4.3225 10.2348 H 41 H 15.2215 -3.7790 11.1505 H @BOND 1 1 4 2 2 1 6 1 3 1 23 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 20 1 24 20 21 1 25 20 22 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 21 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 @PROPERTY_DATA Total_Score | 3.4887 Crash | -4.2254 Polar | 2.6165 FragIndex | 1 FragRMSD | 0.331