@MOLECULE BindingDB_30178 37 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 29.7106 64.8057 191.5217 C 2 C 30.4042 64.7420 192.7552 C 3 N 31.2360 65.7790 193.0447 N 4 C 31.4214 66.8687 192.2598 C 5 C 30.7234 66.9679 191.0497 C 6 C 29.8522 65.9262 190.6615 C 7 C 29.1311 65.9796 189.4355 C 8 C 27.7227 65.3601 187.8508 C 9 N 28.1903 65.0813 189.0745 N 10 C 29.2408 66.8972 188.3844 C 11 C 26.4823 65.2198 185.6689 C 12 C 26.7171 64.6086 187.0874 C 13 C 28.3716 66.4920 187.3795 C 14 C 28.1366 66.9760 186.1148 C 15 N 27.2612 66.3793 185.3194 N 16 O 28.7673 67.9296 185.6756 O 17 C 30.2685 63.6455 193.6780 C 18 C 31.2353 62.2342 195.4613 C 19 C 30.0726 61.4514 195.4943 C 20 C 28.9985 61.7632 194.6456 C 21 C 29.0935 62.8484 193.7533 C 22 C 31.3314 63.3213 194.5689 C 23 H 29.1290 64.0183 191.2435 H 24 H 32.0691 67.6012 192.5459 H 25 H 30.8632 67.7963 190.4691 H 26 H 27.9101 64.3244 189.6089 H 27 H 29.8700 67.6967 188.3170 H 28 H 26.7147 64.4455 184.9341 H 29 H 25.4275 65.4839 185.5564 H 30 H 27.0634 63.5702 186.9926 H 31 H 25.7816 64.6026 187.6486 H 32 H 27.1617 66.7215 184.4173 H 33 H 32.0070 62.0246 196.0940 H 34 H 29.9946 60.6689 196.1500 H 35 H 28.1452 61.2035 194.6740 H 36 H 28.2821 63.0500 193.1574 H 37 H 32.1995 63.8620 194.5601 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 1 23 1 27 4 24 1 28 5 25 1 29 9 26 1 30 10 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 18 33 1 37 19 34 1 38 20 35 1 39 21 36 1 40 22 37 1 @PROPERTY_DATA Total_Score | 7.9142 Crash | -1.8051 Polar | 2.0261 FragIndex | 1 FragRMSD | 0.510 @MOLECULE BindingDB_30181 35 38 0 0 0 SMALL NO_CHARGES @ATOM 1 C 29.6778 64.9230 191.5490 C 2 C 30.4319 64.8671 192.7487 C 3 N 31.2777 65.9061 193.0055 N 4 C 31.4238 66.9847 192.1956 C 5 C 30.6867 67.0675 191.0058 C 6 C 29.8040 66.0217 190.6587 C 7 C 29.0781 66.0456 189.4408 C 8 C 27.6645 65.3895 187.8789 C 9 N 28.1334 65.1458 189.1085 N 10 C 29.1971 66.9302 188.3586 C 11 C 26.4372 65.1803 185.6942 C 12 C 26.6660 64.6118 187.1336 C 13 C 28.3142 66.5065 187.3733 C 14 C 28.0802 66.9635 186.1013 C 15 N 27.2061 66.3408 185.3209 N 16 O 28.7193 67.8980 185.6416 O 17 C 30.3525 63.7806 193.6729 C 18 N 29.1996 61.9144 194.6981 N 19 C 30.2564 61.6617 195.5024 C 20 N 31.3605 62.4416 195.4156 N 21 C 31.4307 63.4749 194.5402 C 22 C 29.2178 62.9354 193.8006 C 23 H 29.0647 64.1406 191.3081 H 24 H 32.0772 67.7346 192.4517 H 25 H 30.8147 67.8836 190.4043 H 26 H 27.8390 64.4122 189.6690 H 27 H 29.8347 67.7240 188.2661 H 28 H 26.6977 64.3960 184.9830 H 29 H 25.3749 65.4191 185.5595 H 30 H 27.0110 63.5743 187.0804 H 31 H 25.7276 64.6314 187.6918 H 32 H 27.1204 66.6569 184.4058 H 33 H 30.2232 60.8905 196.1711 H 34 H 32.3000 64.0120 194.5058 H 35 H 28.3814 63.0728 193.2334 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 1 23 1 27 4 24 1 28 5 25 1 29 9 26 1 30 10 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 19 33 1 37 21 34 1 38 22 35 1 @PROPERTY_DATA Total_Score | 7.5001 Crash | -1.6262 Polar | 2.0883 FragIndex | 1 FragRMSD | 0.093 @MOLECULE BindingDB_30190 37 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 29.3336 62.5330 193.5958 C 2 C 29.6410 61.7254 194.7159 C 3 N 30.7466 62.0497 195.4358 N 4 C 31.5770 63.0681 195.1209 C 5 C 31.3321 63.8489 193.9811 C 6 C 30.1789 63.5991 193.2004 C 7 C 29.8965 64.4095 192.0666 C 8 C 30.1305 65.9188 190.4748 C 9 N 30.7114 65.3378 191.5358 N 10 C 28.7367 64.3860 191.2812 C 11 C 29.6879 67.3224 188.4165 C 12 C 30.6670 66.9559 189.5840 C 13 C 28.8854 65.3401 190.2885 C 14 C 28.0500 65.7072 189.2599 C 15 N 28.4262 66.6330 188.3891 N 16 O 26.9590 65.1753 189.1189 O 17 C 28.8559 60.6137 195.1424 C 18 C 28.1269 59.0978 196.9373 C 19 C 27.2732 58.4307 196.0457 C 20 C 27.2269 58.8160 194.6957 C 21 C 28.0188 59.8909 194.2492 C 22 C 28.9062 60.1781 196.4928 C 23 Cl 26.2026 58.0098 193.6171 Cl 24 H 28.4765 62.3479 193.0743 H 25 H 32.3660 63.2729 195.7232 H 26 H 31.9898 64.5876 193.7337 H 27 H 31.6073 65.5536 191.8513 H 28 H 27.9189 63.7925 191.4016 H 29 H 29.4739 68.3957 188.4534 H 30 H 30.1805 67.1263 187.4596 H 31 H 30.8826 67.8460 190.1830 H 32 H 31.6091 66.5850 189.1736 H 33 H 27.8089 66.8544 187.6770 H 34 H 28.1750 58.8011 197.9118 H 35 H 26.7045 57.6521 196.3780 H 36 H 28.0039 60.1162 193.2525 H 37 H 29.4927 60.6603 197.1795 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 20 23 1 27 1 24 1 28 4 25 1 29 5 26 1 30 9 27 1 31 10 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 15 33 1 37 18 34 1 38 19 35 1 39 21 36 1 40 22 37 1 @PROPERTY_DATA Total_Score | 1.1597 Crash | -3.4573 Polar | 0.8999 FragIndex | 1 FragRMSD | 1.162 @MOLECULE BindingDB_30191 37 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 29.3427 62.7766 193.5785 C 2 C 29.8293 62.1633 194.7593 C 3 N 31.0370 62.5589 195.2387 N 4 C 31.7917 63.5133 194.6464 C 5 C 31.3476 64.1367 193.4728 C 6 C 30.0995 63.7748 192.9157 C 7 C 29.6054 64.3896 191.7281 C 8 C 28.2044 64.9365 190.1012 C 9 N 28.3747 64.1959 191.2083 N 10 C 30.2580 65.2880 190.8739 C 11 C 27.1897 66.0378 188.0576 C 12 C 27.0112 65.0184 189.2339 C 13 C 29.3780 65.6312 189.8551 C 14 C 29.4995 66.4628 188.7673 C 15 N 28.4865 66.6483 187.9313 N 16 O 30.5458 67.0509 188.5535 O 17 C 29.1056 61.1640 195.4649 C 18 C 26.9848 60.2732 196.3349 C 19 C 27.6610 59.1648 196.8768 C 20 C 29.0559 59.0572 196.7266 C 21 C 29.7733 60.0516 196.0363 C 22 C 27.7026 61.2601 195.6332 C 23 Cl 26.7974 57.9785 197.7226 Cl 24 H 28.4471 62.4718 193.1925 H 25 H 32.6795 63.7837 195.0535 H 26 H 31.9368 64.8551 193.0459 H 27 H 27.6947 63.6164 191.5878 H 28 H 31.2117 65.6422 190.9608 H 29 H 26.9713 65.5355 187.1121 H 30 H 26.4620 66.8456 188.1690 H 31 H 26.8062 64.0217 188.8302 H 32 H 26.1556 65.3134 189.8484 H 33 H 28.6220 67.2566 187.1866 H 34 H 25.9723 60.3668 196.4501 H 35 H 29.5531 58.2542 197.1198 H 36 H 30.7830 59.9399 195.9292 H 37 H 27.1843 62.0633 195.2627 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 19 23 1 26 20 21 2 27 1 24 1 28 4 25 1 29 5 26 1 30 9 27 1 31 10 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 15 33 1 37 18 34 1 38 20 35 1 39 21 36 1 40 22 37 1 @PROPERTY_DATA Total_Score | 0.6484 Crash | -2.5938 Polar | 0.0000 FragIndex | 1 FragRMSD | 1.248 @MOLECULE BindingDB_30192 37 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 29.2266 62.4842 193.6709 C 2 C 29.5134 61.6911 194.8057 C 3 N 30.6385 61.9535 195.5168 N 4 C 31.5127 62.9246 195.1806 C 5 C 31.2819 63.7211 194.0495 C 6 C 30.1169 63.5139 193.2748 C 7 C 29.8623 64.3324 192.1421 C 8 C 30.1562 65.8518 190.5698 C 9 N 30.7050 65.2561 191.6376 N 10 C 28.7190 64.3391 191.3359 C 11 C 29.8118 67.2883 188.5224 C 12 C 30.7527 66.8757 189.7045 C 13 C 28.9027 65.3051 190.3556 C 14 C 28.0976 65.7202 189.3169 C 15 N 28.5240 66.6487 188.4709 N 16 O 26.9854 65.2425 189.1581 O 17 C 28.6560 60.6595 195.2578 C 18 C 27.2981 58.6673 194.7982 C 19 C 27.0320 58.5285 196.1735 C 20 C 27.5550 59.4587 197.0893 C 21 C 28.3474 60.5272 196.6366 C 22 C 28.1061 59.7249 194.3456 C 23 F 28.7484 61.4000 197.5250 F 24 H 28.3617 62.3048 193.1514 H 25 H 32.3236 63.0750 195.7704 H 26 H 31.9722 64.4333 193.8020 H 27 H 31.6019 65.4476 191.9684 H 28 H 27.8936 63.7494 191.4315 H 29 H 29.6354 68.3630 188.5676 H 30 H 30.3170 67.0764 187.5769 H 31 H 30.9875 67.7491 190.3231 H 32 H 31.6887 66.4679 189.3120 H 33 H 27.9279 66.9005 187.7487 H 34 H 26.9004 57.9969 194.1325 H 35 H 26.4364 57.7655 196.5070 H 36 H 27.3394 59.3616 198.0866 H 37 H 28.3168 59.7826 193.3459 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 21 23 1 27 1 24 1 28 4 25 1 29 5 26 1 30 9 27 1 31 10 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 15 33 1 37 18 34 1 38 19 35 1 39 20 36 1 40 22 37 1 @PROPERTY_DATA Total_Score | 1.0222 Crash | -3.1474 Polar | 0.0001 FragIndex | 1 FragRMSD | 1.298 @MOLECULE BindingDB_30193 37 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 29.3119 62.7539 193.6037 C 2 C 29.8090 62.1142 194.7659 C 3 N 31.0298 62.4949 195.2337 N 4 C 31.7809 63.4521 194.6439 C 5 C 31.3225 64.0968 193.4874 C 6 C 30.0638 63.7580 192.9449 C 7 C 29.5707 64.4000 191.7695 C 8 C 28.1970 64.9509 190.1184 C 9 N 28.3571 64.1924 191.2143 N 10 C 30.2225 65.3353 190.9564 C 11 C 27.2505 66.0114 188.0130 C 12 C 27.0280 65.0325 189.2183 C 13 C 29.3593 65.6810 189.9231 C 14 C 29.4948 66.5388 188.8561 C 15 N 28.5169 66.6930 187.9743 N 16 O 30.5276 67.1687 188.6999 O 17 C 29.0922 61.1047 195.4634 C 18 C 26.9933 60.2090 196.3694 C 19 C 27.6782 59.0904 196.8692 C 20 C 29.0668 58.9771 196.6901 C 21 C 29.7691 59.9830 196.0003 C 22 C 27.6935 61.2087 195.6759 C 23 F 29.6970 57.9289 197.1521 F 24 H 28.4100 62.4648 193.2234 H 25 H 32.6827 63.7030 195.0359 H 26 H 31.9167 64.8097 193.0594 H 27 H 27.6865 63.5830 191.5564 H 28 H 31.1677 65.7051 191.0723 H 29 H 27.1577 65.4555 187.0764 H 30 H 26.4682 66.7746 188.0174 H 31 H 26.8098 64.0306 188.8379 H 32 H 26.1652 65.3636 189.8021 H 33 H 28.6662 67.3094 187.2386 H 34 H 25.9831 60.2952 196.5091 H 35 H 27.1610 58.3631 197.3720 H 36 H 30.7802 59.8707 195.8646 H 37 H 27.1699 62.0232 195.3422 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 20 23 1 27 1 24 1 28 4 25 1 29 5 26 1 30 9 27 1 31 10 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 15 33 1 37 18 34 1 38 19 35 1 39 21 36 1 40 22 37 1 @PROPERTY_DATA Total_Score | 0.6457 Crash | -2.5391 Polar | 0.0000 FragIndex | 1 FragRMSD | 1.230 @MOLECULE BindingDB_30194 37 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 29.2704 62.7468 193.6150 C 2 C 29.7469 62.1237 194.7935 C 3 N 30.9593 62.5033 195.2753 N 4 C 31.7217 63.4572 194.6949 C 5 C 31.2810 64.1031 193.5312 C 6 C 30.0339 63.7505 192.9664 C 7 C 29.5509 64.3731 191.7794 C 8 C 28.1882 64.8698 190.1054 C 9 N 28.3564 64.1183 191.2039 N 10 C 30.1833 65.3281 190.9713 C 11 C 27.1605 66.0096 188.1007 C 12 C 27.0476 64.8699 189.1670 C 13 C 29.3285 65.6368 189.9204 C 14 C 29.4506 66.4800 188.8401 C 15 N 28.4481 66.6417 187.9848 N 16 O 30.4826 67.1030 188.6581 O 17 C 29.0235 61.1170 195.4865 C 18 C 26.9159 60.2009 196.3614 C 19 C 27.6029 59.0859 196.8747 C 20 C 28.9970 58.9879 196.7109 C 21 C 29.7009 59.9975 196.0287 C 22 C 27.6210 61.2066 195.6734 C 23 F 26.9506 58.1517 197.5153 F 24 H 28.3778 62.4433 193.2189 H 25 H 32.6174 63.7072 195.0992 H 26 H 31.8768 64.8199 193.1130 H 27 H 27.6989 63.4869 191.5397 H 28 H 31.1088 65.7358 191.1039 H 29 H 26.8932 65.6107 187.1199 H 30 H 26.4402 66.7957 188.3367 H 31 H 27.0177 63.8973 188.6662 H 32 H 26.1191 64.9864 189.7327 H 33 H 28.5735 67.2737 187.2588 H 34 H 25.9028 60.2812 196.4906 H 35 H 29.4992 58.1788 197.0864 H 36 H 30.7103 59.8882 195.9062 H 37 H 27.0979 62.0156 195.3270 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 19 23 1 26 20 21 2 27 1 24 1 28 4 25 1 29 5 26 1 30 9 27 1 31 10 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 15 33 1 37 18 34 1 38 20 35 1 39 21 36 1 40 22 37 1 @PROPERTY_DATA Total_Score | 0.8629 Crash | -2.3770 Polar | 0.0001 FragIndex | 1 FragRMSD | 1.251 @MOLECULE BindingDB_30195 40 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C 29.7284 64.7883 191.5034 C 2 C 30.3944 64.7456 192.7516 C 3 N 31.2094 65.7891 193.0554 N 4 C 31.4169 66.8591 192.2536 C 5 C 30.7515 66.9331 191.0232 C 6 C 29.8947 65.8842 190.6212 C 7 C 29.2155 65.9216 189.3720 C 8 C 27.9191 65.2798 187.7032 C 9 N 28.4273 64.9357 188.8936 N 10 C 29.2258 66.9385 188.4066 C 11 C 26.5759 65.3005 185.5810 C 12 C 27.0496 64.4813 186.8242 C 13 C 28.4226 66.5254 187.3521 C 14 C 28.1499 67.0938 186.1261 C 15 N 27.2802 66.5217 185.3077 N 16 O 28.7321 68.1008 185.7526 O 17 C 30.2493 63.6672 193.6912 C 18 C 28.9449 61.8257 194.6898 C 19 C 29.9898 61.5136 195.5913 C 20 C 31.1762 62.2827 195.5144 C 21 C 31.2958 63.3438 194.5919 C 22 C 29.0730 62.8787 193.7654 C 23 C 29.7866 60.4284 196.5945 C 24 F 30.8590 60.2302 197.4300 F 25 F 28.7111 60.7242 197.3962 F 26 F 29.5424 59.2388 195.9605 F 27 H 29.1280 64.0067 191.2230 H 28 H 32.0470 67.6112 192.5471 H 29 H 30.9182 67.7473 190.4293 H 30 H 28.2577 64.0919 189.3401 H 31 H 29.7286 67.8254 188.4448 H 32 H 26.7033 64.6707 184.7104 H 33 H 25.5110 65.5406 185.6726 H 34 H 27.6094 63.5974 186.4978 H 35 H 26.1838 64.1441 187.3926 H 36 H 27.0939 66.9660 184.4663 H 37 H 28.0683 61.3033 194.7057 H 38 H 31.9516 62.0912 196.1452 H 39 H 32.1729 63.8729 194.5859 H 40 H 28.2778 63.0648 193.1509 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 19 23 1 26 20 21 2 27 23 24 1 28 23 25 1 29 23 26 1 30 1 27 1 31 4 28 1 32 5 29 1 33 9 30 1 34 10 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 18 37 1 41 20 38 1 42 21 39 1 43 22 40 1 @PROPERTY_DATA Total_Score | 7.5173 Crash | -2.3925 Polar | 1.8501 FragIndex | 1 FragRMSD | 0.261 @MOLECULE BindingDB_30196 38 41 0 0 0 SMALL NO_CHARGES @ATOM 1 C 29.6278 64.8189 191.5502 C 2 C 30.3445 64.7484 192.7706 C 3 N 31.2014 65.7658 193.0467 N 4 C 31.3989 66.8448 192.2491 C 5 C 30.6789 66.9566 191.0516 C 6 C 29.7794 65.9265 190.6777 C 7 C 29.0588 65.9851 189.4546 C 8 C 27.6340 65.4067 187.8816 C 9 N 28.0991 65.1078 189.1012 N 10 C 29.2047 66.8889 188.3998 C 11 C 26.4696 65.2291 185.6663 C 12 C 26.5764 64.7160 187.1362 C 13 C 28.3207 66.5131 187.4016 C 14 C 28.0914 67.0080 186.1358 C 15 N 27.2102 66.4179 185.3384 N 16 O 28.7457 67.9478 185.6970 O 17 C 30.2275 63.6622 193.6894 C 18 C 31.2259 62.2794 195.4694 C 19 C 30.0640 61.4847 195.5333 C 20 C 28.9795 61.7802 194.6854 C 21 C 29.0661 62.8520 193.7759 C 22 C 31.2962 63.3592 194.5660 C 23 C 30.0012 60.4937 196.3786 C 24 N 29.9484 59.6224 197.1276 N 25 H 29.0181 64.0429 191.2821 H 26 H 32.0660 67.5676 192.5216 H 27 H 30.8245 67.7794 190.4677 H 28 H 27.7978 64.3583 189.6327 H 29 H 29.8605 67.6718 188.3411 H 30 H 26.8368 64.4426 185.0051 H 31 H 25.4202 65.4105 185.4278 H 32 H 26.7902 63.6412 187.1372 H 33 H 25.6304 64.8768 187.6567 H 34 H 27.1069 66.7746 184.4405 H 35 H 32.0311 62.0828 196.0718 H 36 H 28.1207 61.2254 194.7214 H 37 H 28.2538 63.0406 193.1844 H 38 H 32.1629 63.9056 194.5398 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 19 23 1 26 20 21 2 27 23 24 3 28 1 25 1 29 4 26 1 30 5 27 1 31 9 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 15 34 1 38 18 35 1 39 20 36 1 40 21 37 1 41 22 38 1 @PROPERTY_DATA Total_Score | 8.0526 Crash | -1.6253 Polar | 2.0137 FragIndex | 1 FragRMSD | 0.508 @MOLECULE BindingDB_30197 42 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 29.6011 64.8719 191.5753 C 2 C 30.3430 64.7536 192.7809 C 3 N 31.2775 65.7109 193.0237 N 4 C 31.5337 66.7515 192.2067 C 5 C 30.8113 66.8872 191.0120 C 6 C 29.8310 65.9298 190.6633 C 7 C 29.1175 66.0034 189.4268 C 8 C 27.7433 65.3850 187.8062 C 9 N 28.2058 65.0814 189.0277 N 10 C 29.2235 66.9367 188.3932 C 11 C 26.6004 65.2191 185.5695 C 12 C 26.7465 64.6432 187.0156 C 13 C 28.3686 66.5440 187.3675 C 14 C 28.1083 67.0728 186.1226 C 15 N 27.2693 66.4641 185.2983 N 16 O 28.6798 68.0814 185.7241 O 17 C 30.1690 63.6731 193.6982 C 18 C 28.8659 61.7595 194.5310 C 19 C 29.9129 61.3570 195.3988 C 20 C 31.0699 62.1845 195.4288 C 21 C 31.1932 63.3141 194.6074 C 22 C 28.9999 62.8812 193.6994 C 23 C 29.8116 60.2013 196.1836 C 24 C 28.7014 59.8893 197.0818 C 25 O 30.7115 59.3601 196.1359 O 26 H 28.9135 64.1510 191.3526 H 27 H 32.2484 67.4410 192.4698 H 28 H 31.0082 67.6908 190.4105 H 29 H 27.9339 64.3091 189.5440 H 30 H 29.8339 67.7576 188.3672 H 31 H 27.0041 64.4838 184.8620 H 32 H 25.5443 65.3587 185.3408 H 33 H 27.0468 63.5960 186.9649 H 34 H 25.7872 64.6888 187.5334 H 35 H 27.1497 66.8456 184.4066 H 36 H 27.9995 61.2167 194.4713 H 37 H 31.8567 61.9506 196.0433 H 38 H 32.0661 63.8543 194.6363 H 39 H 28.2205 63.1098 193.0767 H 40 H 28.5748 60.7132 197.7910 H 41 H 28.8724 58.9786 197.6530 H 42 H 27.7714 59.7746 196.5136 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 19 23 1 26 20 21 2 27 23 24 1 28 23 25 2 29 1 26 1 30 4 27 1 31 5 28 1 32 9 29 1 33 10 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 15 35 1 39 18 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 24 40 1 44 24 41 1 45 24 42 1 @PROPERTY_DATA Total_Score | 7.8168 Crash | -1.9785 Polar | 1.9299 FragIndex | 1 FragRMSD | 0.703 @MOLECULE BindingDB_30199 39 42 0 0 0 SMALL NO_CHARGES @ATOM 1 C 29.2015 62.1939 194.0494 C 2 C 29.5098 61.3904 195.1715 C 3 N 30.6702 61.6165 195.8378 N 4 C 31.5412 62.5867 195.4899 C 5 C 31.2794 63.4007 194.3812 C 6 C 30.0983 63.2073 193.6264 C 7 C 29.8637 64.0028 192.4684 C 8 C 30.1888 65.4284 190.8057 C 9 N 30.7512 64.8217 191.8662 N 10 C 28.6770 64.0834 191.7264 C 11 C 29.7854 66.8745 188.7571 C 12 C 30.7900 66.3896 189.8638 C 13 C 28.8786 64.9901 190.6972 C 14 C 28.0339 65.4445 189.7076 C 15 N 28.4598 66.3206 188.8101 N 16 O 26.8791 65.0535 189.6440 O 17 C 28.6640 60.3598 195.6278 C 18 C 26.4375 59.5517 196.2667 C 19 C 26.9667 58.2714 196.5206 C 20 C 28.3425 58.0366 196.3355 C 21 C 29.1900 59.0793 195.9087 C 22 C 27.2803 60.5848 195.8148 C 23 N 26.1659 57.2756 196.9391 N 24 H 28.3472 62.0022 193.5295 H 25 H 32.3826 62.7110 196.0516 H 26 H 31.9665 64.1206 194.1226 H 27 H 31.6711 64.9430 192.1437 H 28 H 27.8040 63.5814 191.9057 H 29 H 29.6873 67.9600 188.8186 H 30 H 30.2008 66.6399 187.7746 H 31 H 31.1489 67.2512 190.4350 H 32 H 31.6565 65.9147 189.3925 H 33 H 27.8298 66.6139 188.1350 H 34 H 25.4418 59.7385 196.4083 H 35 H 28.7366 57.1102 196.5094 H 36 H 30.1855 58.8801 195.7801 H 37 H 26.8732 61.5109 195.6388 H 38 H 26.5361 56.3956 197.1070 H 39 H 25.2200 57.4359 197.0704 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 19 23 1 26 20 21 2 27 1 24 1 28 4 25 1 29 5 26 1 30 9 27 1 31 10 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 15 33 1 37 18 34 1 38 20 35 1 39 21 36 1 40 22 37 1 41 23 38 1 42 23 39 1 @PROPERTY_DATA Total_Score | 1.8580 Crash | -2.2634 Polar | 0.0001 FragIndex | 1 FragRMSD | 1.326