@MOLECULE BindingDB_21960 42 41 0 0 0 SMALL NO_CHARGES @ATOM 1 O 13.8461 1.6610 19.8228 O 2 O 15.1005 0.5442 21.0241 O 3 N 11.7792 0.0604 23.4994 N 4 N 13.0751 0.9236 21.7179 N 5 N 13.9514 -0.6205 23.2901 N 6 N 14.0497 1.0519 20.9097 N 7 C 8.0831 1.0369 23.7970 C 8 C 9.3799 0.1979 23.9991 C 9 C 10.5689 0.7501 23.1696 C 10 C 12.9477 0.1364 22.8215 C 11 C 6.9479 0.7193 24.8154 C 12 C 5.6240 1.4754 24.5187 C 13 N 5.6703 2.9031 24.9197 N 14 C 4.6623 3.7731 24.2753 C 15 C 5.2621 5.1684 23.9962 C 16 N 5.9737 5.2248 22.7138 N 17 N 6.6682 -0.7269 24.8443 N 18 H 11.7556 -0.5331 24.2655 H 19 H 12.2959 1.4584 21.5004 H 20 H 14.8175 -0.6205 22.8470 H 21 H 8.3507 2.0941 23.8960 H 22 H 7.7097 0.8801 22.7775 H 23 H 9.6563 0.2087 25.0622 H 24 H 9.1839 -0.8396 23.7048 H 25 H 10.6973 1.8175 23.3841 H 26 H 10.3452 0.6242 22.1041 H 27 H 7.2842 1.0101 25.8177 H 28 H 5.4056 1.4166 23.4469 H 29 H 4.8139 0.9861 25.0694 H 30 H 5.5520 2.9694 25.9391 H 31 H 6.5981 3.2615 24.6775 H 32 H 4.3263 3.3430 23.3269 H 33 H 3.7995 3.8827 24.9433 H 34 H 4.4749 5.9237 23.9840 H 35 H 5.9710 5.4269 24.7846 H 36 H 6.6640 4.4752 22.6561 H 37 H 6.4605 6.1163 22.6291 H 38 H 5.3170 5.1439 21.9380 H 39 H 6.4706 -1.0630 23.8958 H 40 H 5.8659 -0.9141 25.4479 H 41 H 7.4789 -1.2257 25.2110 H 42 H 13.8168 -1.1387 24.1036 H @BOND 1 1 6 1 2 2 6 2 3 3 9 1 4 3 10 1 5 4 6 1 6 4 10 1 7 5 10 2 8 7 8 1 9 11 7 1 10 8 9 1 11 11 12 1 12 11 17 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 3 18 1 18 4 19 1 19 5 20 1 20 7 21 1 21 7 22 1 22 8 23 1 23 8 24 1 24 9 25 1 25 9 26 1 26 11 27 1 27 12 28 1 28 12 29 1 29 13 30 1 30 13 31 1 31 14 32 1 32 14 33 1 33 15 34 1 34 15 35 1 35 16 36 1 36 16 37 1 37 16 38 1 38 17 39 1 39 17 40 1 40 17 41 1 41 5 42 1 @PROPERTY_DATA Total_Score | 7.7917 Crash | -1.0703 Polar | 8.6348 FragIndex | 1 FragRMSD | 1.036 @MOLECULE BindingDB_21961 48 48 0 0 0 SMALL NO_CHARGES @ATOM 1 O 13.9588 1.8020 19.8964 O 2 O 15.1585 0.5496 21.0178 O 3 N 11.8182 0.0214 23.4539 N 4 N 13.1141 0.8942 21.6793 N 5 N 13.9978 -0.6125 23.2925 N 6 N 14.1132 1.0522 20.9009 N 7 C 8.1348 1.0162 23.8190 C 8 C 9.4624 0.2525 24.0780 C 9 C 10.5939 0.6689 23.1055 C 10 C 12.9908 0.1207 22.7882 C 11 C 7.0472 0.7757 24.9144 C 12 C 5.9469 1.7347 24.8158 C 13 N 6.5885 -0.6282 24.8663 N 14 N 6.2289 3.0221 24.9859 N 15 C 5.4050 4.1945 24.9317 C 16 C 3.8821 4.1253 24.7082 C 17 C 5.8472 5.1171 23.7757 C 18 C 3.5244 5.5608 24.2464 C 19 C 3.2528 6.5448 25.2907 C 20 O 3.5115 6.3443 26.4696 O 21 N 2.6844 7.6923 24.9907 N 22 N 4.6935 5.9671 23.4317 N 23 O 4.8044 1.3436 24.6130 O 24 H 11.8092 -0.5553 24.2334 H 25 H 12.3172 1.3843 21.4256 H 26 H 14.8703 -0.6176 22.8728 H 27 H 8.3730 2.0828 23.7692 H 28 H 7.7345 0.7230 22.8431 H 29 H 9.7931 0.4465 25.1018 H 30 H 9.2890 -0.8212 23.9733 H 31 H 10.7394 1.7511 23.1517 H 32 H 10.3124 0.3936 22.0860 H 33 H 7.5030 0.9150 25.8986 H 34 H 6.2702 -0.8617 23.9228 H 35 H 5.8201 -0.7645 25.5270 H 36 H 7.3592 -1.2483 25.1223 H 37 H 7.1627 3.2116 25.1728 H 38 H 5.5761 4.7211 25.8762 H 39 H 3.6444 3.4302 23.8980 H 40 H 3.3462 3.8142 25.6090 H 41 H 6.6983 5.7379 24.0677 H 42 H 6.1222 4.5348 22.8908 H 43 H 2.6387 5.5126 23.6076 H 44 H 2.4917 8.3379 25.6905 H 45 H 2.4563 7.8997 24.0697 H 46 H 4.9279 6.9494 23.6022 H 47 H 4.4817 5.8466 22.4361 H 48 H 13.8460 -1.1334 24.0984 H @BOND 1 1 6 1 2 2 6 2 3 3 9 1 4 3 10 1 5 4 6 1 6 4 10 1 7 5 10 2 8 7 8 1 9 11 7 1 10 8 9 1 11 11 12 1 12 11 13 1 13 12 14 am 14 12 23 2 15 15 14 1 16 15 16 1 17 15 17 1 18 16 18 1 19 17 22 1 20 18 19 1 21 18 22 1 22 19 20 2 23 19 21 am 24 3 24 1 25 4 25 1 26 5 26 1 27 7 27 1 28 7 28 1 29 8 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 11 33 1 34 13 34 1 35 13 35 1 36 13 36 1 37 14 37 1 38 15 38 1 39 16 39 1 40 16 40 1 41 17 41 1 42 17 42 1 43 18 43 1 44 21 44 1 45 21 45 1 46 22 46 1 47 22 47 1 48 5 48 1 @PROPERTY_DATA Total_Score | 7.6010 Crash | -1.2007 Polar | 8.6689 FragIndex | 1 FragRMSD | 1.170 @MOLECULE BindingDB_22030 47 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.5922 0.9690 24.3137 C 2 N 6.3993 -0.4626 24.6127 N 3 C 7.9041 1.2352 23.5090 C 4 C 9.1532 0.3855 23.8877 C 5 C 10.3975 0.7692 23.0358 C 6 N 11.5838 0.0912 23.4537 N 7 C 12.7723 0.1222 22.8048 C 8 N 13.7304 -0.6613 23.3267 N 9 N 12.9539 0.8798 21.6892 N 10 N 13.9730 0.9817 20.9240 N 11 O 13.8221 1.4104 19.8519 O 12 O 15.1558 0.6450 21.2318 O 13 C 6.4998 1.7532 25.5425 C 14 O 7.1470 1.3442 26.5012 O 15 N 5.8007 2.8489 25.8339 N 16 C 4.8788 3.7083 25.1311 C 17 C 4.9414 3.7267 23.6708 C 18 O 3.9030 3.7181 23.0113 O 19 N 6.0791 3.7457 23.0059 N 20 C 4.9824 5.1826 25.6625 C 21 C 4.2807 5.4950 27.0226 C 22 N 5.1930 5.4029 28.1807 N 23 H 5.7808 1.2131 23.6438 H 24 H 5.5038 -0.6025 25.0933 H 25 H 6.4046 -0.9934 23.7412 H 26 H 7.1533 -0.7996 25.2168 H 27 H 8.1548 2.2914 23.6061 H 28 H 7.6924 1.0524 22.4540 H 29 H 8.9298 -0.6757 23.7192 H 30 H 9.3912 0.5230 24.9425 H 31 H 10.1993 0.5081 21.9888 H 32 H 10.5525 1.8497 23.1151 H 33 H 11.5284 -0.4730 24.2467 H 34 H 14.5977 -0.7324 22.9085 H 35 H 12.1842 1.4110 21.4249 H 36 H 5.8494 3.0667 26.7770 H 37 H 3.8823 3.3506 25.4322 H 38 H 6.9276 3.7703 23.4799 H 39 H 6.0619 3.7481 22.0309 H 40 H 6.0422 5.4679 25.7325 H 41 H 4.5097 5.8379 24.9244 H 42 H 3.8951 6.5190 27.0060 H 43 H 3.4360 4.8128 27.1878 H 44 H 5.4771 4.4351 28.3264 H 45 H 4.7057 5.7330 29.0227 H 46 H 6.0241 5.9804 28.0108 H 47 H 13.5483 -1.1560 24.1411 H @BOND 1 1 2 1 2 1 3 1 3 1 13 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 13 14 2 14 13 15 am 15 15 16 1 16 16 17 1 17 16 20 1 18 17 18 2 19 17 19 am 20 20 21 1 21 21 22 1 22 1 23 1 23 2 24 1 24 2 25 1 25 2 26 1 26 3 27 1 27 3 28 1 28 4 29 1 29 4 30 1 30 5 31 1 31 5 32 1 32 6 33 1 33 8 34 1 34 9 35 1 35 15 36 1 36 16 37 1 37 19 38 1 38 19 39 1 39 20 40 1 40 20 41 1 41 21 42 1 42 21 43 1 43 22 44 1 44 22 45 1 45 22 46 1 46 8 47 1 @PROPERTY_DATA Total_Score | 7.0945 Crash | -1.3737 Polar | 8.4119 FragIndex | 1 FragRMSD | 1.230