@MOLECULE BindingDB_91943 57 61 0 0 0 SMALL NO_CHARGES @ATOM 1 O -10.7963 11.1010 -14.9622 O 2 N -9.7683 11.0272 -15.7637 N 3 C -9.2961 9.8905 -16.2543 C 4 C -8.1290 9.8691 -17.0106 C 5 C -7.0245 9.0681 -16.6223 C 6 C -5.8189 9.1005 -17.3394 C 7 C -5.6553 9.9204 -18.4832 C 8 C -4.4253 10.0181 -19.1794 C 9 C -3.1824 9.4860 -18.8453 C 10 C -2.5173 8.6927 -17.8013 C 11 C -1.1317 8.7237 -18.3061 C 12 C -1.0355 9.4480 -19.5034 C 13 C 0.1862 9.5544 -20.1844 C 14 C 1.3194 8.9137 -19.6393 C 15 C 1.2448 8.1805 -18.4219 C 16 C 2.4295 7.4376 -17.9029 C 17 N 3.6196 8.2984 -17.6539 N 18 C 4.7823 8.2868 -18.5863 C 19 C 5.9543 9.1164 -17.9530 C 20 C 7.2041 8.2841 -17.5608 C 21 C 7.7545 7.4613 -18.7611 C 22 C 6.6287 6.8303 -19.6454 C 23 C 5.2291 6.8430 -18.9875 C 24 O 8.6463 6.4499 -18.2884 O 25 C -0.0001 8.1011 -17.7480 C 26 C -2.3050 9.9254 -19.7967 C 27 N -2.9638 10.7107 -20.6693 N 28 N -4.2091 10.7500 -20.2974 N 29 C -6.7806 10.6701 -18.9092 C 30 C -7.9840 10.6551 -18.1812 C 31 O -9.9049 8.8460 -16.0176 O 32 H -11.5819 11.1385 -15.5634 H 33 H -9.2589 11.8386 -15.9097 H 34 H -7.0750 8.4779 -15.7848 H 35 H -5.0595 8.5042 -17.0157 H 36 H -2.5997 9.1722 -16.8248 H 37 H -2.8967 7.6659 -17.7715 H 38 H 0.2468 10.0585 -21.0744 H 39 H 2.1983 8.9625 -20.1577 H 40 H 2.6437 6.6168 -18.5948 H 41 H 2.1957 6.9655 -16.9432 H 42 H 3.2734 9.2645 -17.6295 H 43 H 3.9825 8.0755 -16.7186 H 44 H 4.4720 8.8040 -19.5032 H 45 H 6.2783 9.8686 -18.6788 H 46 H 5.6145 9.6628 -17.0677 H 47 H 6.9369 7.6085 -16.7438 H 48 H 7.9865 8.9483 -17.1891 H 49 H 8.3458 8.1363 -19.3913 H 50 H 6.5561 7.4073 -20.5769 H 51 H 6.8871 5.8024 -19.9225 H 52 H 4.5284 6.4082 -19.6997 H 53 H 5.2450 6.2096 -18.0992 H 54 H 8.1041 5.8411 -17.7480 H 55 H -0.0988 7.5813 -16.8776 H 56 H -6.7201 11.2597 -19.7477 H 57 H -8.7581 11.2228 -18.5227 H @BOND 1 1 2 1 2 2 3 am 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 7 8 1 8 8 9 ar 9 9 10 1 10 10 11 1 11 11 12 ar 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 18 23 1 24 21 24 1 25 15 25 ar 26 11 25 ar 27 9 26 ar 28 12 26 1 29 26 27 ar 30 27 28 ar 31 8 28 ar 32 7 29 ar 33 29 30 ar 34 4 30 ar 35 3 31 2 36 1 32 1 37 2 33 1 38 5 34 1 39 6 35 1 40 10 36 1 41 10 37 1 42 13 38 1 43 14 39 1 44 16 40 1 45 16 41 1 46 17 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 20 47 1 52 20 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 25 55 1 60 29 56 1 61 30 57 1 @PROPERTY_DATA Total_Score | 5.0650 Crash | -0.8311 Polar | 2.3716 FragIndex | 1 FragRMSD | 0.477