@MOLECULE BindingDB_13166 71 73 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.0887 -10.0287 -2.3299 C 2 N -7.2701 -10.9716 -1.5220 N 3 C -6.1229 -10.4646 -0.7178 C 4 C -6.4848 -10.3956 0.6933 C 5 C -5.4838 -9.1468 -1.2408 C 6 O -7.0685 -9.4174 1.1355 O 7 N -6.2625 -11.4501 1.4531 N 8 C -6.7228 -11.7335 2.7928 C 9 C -6.3215 -14.3538 2.6649 C 10 C -7.3777 -13.1962 2.8471 C 11 C -8.1180 -13.5187 4.1864 C 12 C -8.4239 -13.3371 1.6802 C 13 C -5.6067 -11.4764 3.7199 C 14 O -4.4922 -11.8340 3.3537 O 15 C -4.5987 -10.8790 5.8886 C 16 C -6.9213 -10.4254 5.5332 C 17 C -6.6729 -10.3761 7.0443 C 18 C -5.1581 -10.1638 7.1448 C 19 N -5.7227 -10.9756 4.9669 N 20 C -3.9137 -12.1353 6.1924 C 21 O -4.5917 -13.1271 6.4000 O 22 N -2.5898 -12.1924 6.1977 N 23 C -1.7425 -13.3525 6.0567 C 24 C 0.5206 -13.4107 8.0426 C 25 C -0.9394 -13.7299 8.4480 C 26 C -1.6834 -14.3639 7.2516 C 27 C 0.7001 -12.8897 6.6584 C 28 C -0.3645 -12.8714 5.7029 C 29 C 1.9952 -12.4271 6.2815 C 30 C -0.0967 -12.3503 4.4035 C 31 C 1.1917 -11.8890 4.0490 C 32 C 2.2418 -11.9372 4.9851 C 33 H -8.4188 -9.1719 -1.7400 H 34 H -8.9736 -10.5472 -2.6990 H 35 H -7.5121 -9.6777 -3.1885 H 36 H -7.9114 -11.4525 -0.8798 H 37 H -6.9112 -11.6794 -2.1749 H 38 H -5.3478 -11.2343 -0.8510 H 39 H -5.3577 -9.1966 -2.3273 H 40 H -4.5032 -8.9866 -0.7866 H 41 H -6.1225 -8.2941 -0.9996 H 42 H -5.7640 -12.1688 1.0389 H 43 H -7.4898 -10.9931 3.0418 H 44 H -5.8645 -14.3209 1.6724 H 45 H -6.7741 -15.3411 2.7783 H 46 H -5.5282 -14.2602 3.4111 H 47 H -7.3965 -13.6237 4.9937 H 48 H -8.6669 -14.4659 4.1227 H 49 H -8.8380 -12.7533 4.4643 H 50 H -9.2505 -12.6464 1.8327 H 51 H -8.8232 -14.3492 1.6309 H 52 H -7.9542 -13.1086 0.7176 H 53 H -3.8643 -10.2093 5.4397 H 54 H -7.8340 -11.0058 5.3465 H 55 H -7.0698 -9.4119 5.1345 H 56 H -7.2518 -9.5781 7.5226 H 57 H -6.9380 -11.3365 7.5025 H 58 H -4.7717 -10.5530 8.0937 H 59 H -4.9575 -9.0877 7.1042 H 60 H -2.1465 -11.3369 6.1499 H 61 H -2.1161 -13.9149 5.2057 H 62 H 0.9155 -12.6696 8.7472 H 63 H 1.1218 -14.3137 8.1357 H 64 H -0.9353 -14.4210 9.2967 H 65 H -1.4323 -12.8180 8.7527 H 66 H -2.6776 -14.6920 7.5549 H 67 H -1.1425 -15.2566 6.9327 H 68 H 2.7677 -12.4300 6.9564 H 69 H -0.8413 -12.3006 3.7021 H 70 H 1.3691 -11.5225 3.1094 H 71 H 3.1752 -11.6047 4.7308 H @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 2 6 4 7 am 7 7 8 1 8 8 10 1 9 8 13 1 10 9 10 1 11 10 11 1 12 10 12 1 13 13 14 2 14 13 19 am 15 15 18 1 16 15 19 1 17 15 20 1 18 16 17 1 19 16 19 1 20 17 18 1 21 20 21 2 22 20 22 am 23 23 22 1 24 23 26 1 25 23 28 1 26 24 25 1 27 24 27 1 28 25 26 1 29 27 28 2 30 27 29 1 31 28 30 1 32 29 32 2 33 30 31 2 34 31 32 1 35 1 33 1 36 1 34 1 37 1 35 1 38 2 36 1 39 2 37 1 40 3 38 1 41 5 39 1 42 5 40 1 43 5 41 1 44 7 42 1 45 8 43 1 46 9 44 1 47 9 45 1 48 9 46 1 49 11 47 1 50 11 48 1 51 11 49 1 52 12 50 1 53 12 51 1 54 12 52 1 55 15 53 1 56 16 54 1 57 16 55 1 58 17 56 1 59 17 57 1 60 18 58 1 61 18 59 1 62 22 60 1 63 23 61 1 64 24 62 1 65 24 63 1 66 25 64 1 67 25 65 1 68 26 66 1 69 26 67 1 70 29 68 1 71 30 69 1 72 31 70 1 73 32 71 1 @PROPERTY_DATA Total_Score | 7.8649 Crash | -2.2852 Polar | 4.8204 FragIndex | 1 FragRMSD | 0.443 @MOLECULE BindingDB_13167 71 73 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.6795 -10.5921 -1.3853 C 2 N -7.2779 -10.7315 -1.8363 N 3 C -6.1445 -10.4466 -0.8998 C 4 C -6.5107 -10.4782 0.5200 C 5 C -5.3711 -9.1638 -1.3003 C 6 O -7.1343 -9.5328 0.9885 O 7 N -6.2627 -11.5545 1.2597 N 8 C -6.7770 -11.8625 2.5728 C 9 C -8.1996 -13.5132 3.9822 C 10 C -7.3596 -13.3426 2.6624 C 11 C -8.3397 -13.6192 1.4644 C 12 C -6.2680 -14.4679 2.6548 C 13 C -5.7379 -11.5655 3.5696 C 14 O -4.5914 -11.8748 3.2442 O 15 C -4.8607 -10.7907 5.7238 C 16 C -7.1654 -10.4579 5.2391 C 17 C -6.9514 -10.0336 6.7018 C 18 C -5.4364 -9.8331 6.7974 C 19 N -5.9239 -10.9975 4.7749 N 20 C -4.3643 -12.0430 6.2883 C 21 O -5.1590 -12.8726 6.7036 O 22 N -3.0601 -12.2554 6.3551 N 23 C -2.3806 -13.3591 6.9724 C 24 C -0.3191 -15.3371 6.0178 C 25 C -1.7136 -15.7963 6.5052 C 26 C -2.7582 -14.6892 6.2509 C 27 C 0.0600 -13.9886 6.5104 C 28 C -0.9115 -13.0661 6.9969 C 29 C 1.4258 -13.6188 6.5100 C 30 C -0.4732 -11.8476 7.5664 C 31 C 0.8904 -11.5210 7.6072 C 32 C 1.8408 -12.3894 7.0473 C 33 H -8.9143 -11.3208 -0.6038 H 34 H -9.3356 -10.7735 -2.2355 H 35 H -8.8696 -9.5822 -1.0074 H 36 H -7.1525 -11.6832 -2.1808 H 37 H -7.1673 -10.1143 -2.6431 H 38 H -5.4420 -11.2675 -1.0813 H 39 H -5.1469 -9.1636 -2.3722 H 40 H -4.4195 -9.1050 -0.7622 H 41 H -5.9583 -8.2731 -1.0712 H 42 H -5.7274 -12.2509 0.8463 H 43 H -7.6289 -11.1990 2.7378 H 44 H -7.5660 -13.3756 4.8580 H 45 H -8.6525 -14.5050 4.0507 H 46 H -9.0105 -12.7723 4.0181 H 47 H -9.0711 -12.8072 1.3710 H 48 H -8.8765 -14.5593 1.5931 H 49 H -7.7747 -13.6817 0.5246 H 50 H -5.6222 -14.3557 1.7791 H 51 H -6.7118 -15.4612 2.6272 H 52 H -5.6426 -14.4062 3.5504 H 53 H -4.0496 -10.2508 5.2240 H 54 H -7.9795 -11.1795 5.1925 H 55 H -7.4236 -9.5909 4.6300 H 56 H -7.5037 -9.1213 6.9423 H 57 H -7.2716 -10.8312 7.3763 H 58 H -5.0665 -10.0267 7.8081 H 59 H -5.1983 -8.7973 6.5420 H 60 H -2.5027 -11.5383 6.0225 H 61 H -2.6987 -13.4391 8.0196 H 62 H 0.4120 -16.0745 6.3572 H 63 H -0.2998 -15.3237 4.9266 H 64 H -2.0044 -16.7045 5.9738 H 65 H -1.6746 -16.0263 7.5736 H 66 H -3.7375 -15.0383 6.5920 H 67 H -2.8276 -14.5232 5.1739 H 68 H 2.1345 -14.2581 6.1498 H 69 H -1.1480 -11.1847 7.9627 H 70 H 1.1814 -10.6443 8.0489 H 71 H 2.8334 -12.1356 7.0621 H @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 2 6 4 7 am 7 7 8 1 8 8 10 1 9 8 13 1 10 9 10 1 11 10 11 1 12 10 12 1 13 13 14 2 14 13 19 am 15 15 18 1 16 15 19 1 17 15 20 1 18 16 17 1 19 16 19 1 20 17 18 1 21 20 21 2 22 20 22 am 23 23 22 1 24 23 26 1 25 23 28 1 26 24 25 1 27 24 27 1 28 25 26 1 29 27 28 2 30 27 29 1 31 28 30 1 32 29 32 2 33 30 31 2 34 31 32 1 35 1 33 1 36 1 34 1 37 1 35 1 38 2 36 1 39 2 37 1 40 3 38 1 41 5 39 1 42 5 40 1 43 5 41 1 44 7 42 1 45 8 43 1 46 9 44 1 47 9 45 1 48 9 46 1 49 11 47 1 50 11 48 1 51 11 49 1 52 12 50 1 53 12 51 1 54 12 52 1 55 15 53 1 56 16 54 1 57 16 55 1 58 17 56 1 59 17 57 1 60 18 58 1 61 18 59 1 62 22 60 1 63 23 61 1 64 24 62 1 65 24 63 1 66 25 64 1 67 25 65 1 68 26 66 1 69 26 67 1 70 29 68 1 71 30 69 1 72 31 70 1 73 32 71 1 @PROPERTY_DATA Total_Score | 5.0865 Crash | -2.7311 Polar | 5.2602 FragIndex | 1 FragRMSD | 1.302 @MOLECULE BindingDB_13175 75 78 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.6552 -10.5985 -1.4543 C 2 N -7.2379 -10.6774 -1.8650 N 3 C -6.1554 -10.3896 -0.8877 C 4 C -6.5712 -10.4291 0.5128 C 5 C -5.4212 -9.0766 -1.2670 C 6 O -7.1815 -9.4818 0.9856 O 7 N -6.3131 -11.5048 1.2531 N 8 C -6.7464 -11.7746 2.6046 C 9 C -5.6698 -11.5101 3.5752 C 10 O -4.5223 -11.6522 3.1596 O 11 C -4.7459 -11.0617 5.8173 C 12 C -7.1091 -10.9242 5.4869 C 13 C -6.8572 -10.8686 7.0057 C 14 C -5.3768 -10.4944 7.1150 C 15 N -5.8398 -11.2150 4.8783 N 16 C -4.0074 -12.3043 6.0466 C 17 O -4.6292 -13.3373 6.2728 O 18 N -2.6801 -12.2995 5.9810 N 19 C -1.7655 -13.4090 6.0961 C 20 C 0.7020 -14.0995 7.7054 C 21 C -0.6057 -14.9152 7.8328 C 22 C -1.8276 -14.0212 7.5313 C 23 C 0.7754 -13.2810 6.4642 C 24 C -0.3825 -12.9755 5.6895 C 25 C 2.0429 -12.7959 6.0631 C 26 C -0.2048 -12.2630 4.4746 C 27 C 1.0595 -11.7972 4.0782 C 28 C 2.1850 -12.0550 4.8782 C 29 C -7.2933 -13.2453 2.7066 C 30 C -8.3725 -13.5566 1.6152 C 31 C -8.9830 -14.9743 1.7829 C 32 C -7.8935 -16.0784 1.8195 C 33 C -6.7800 -15.7702 2.8548 C 34 C -6.1854 -14.3506 2.6654 C 35 H -8.8751 -11.3654 -0.7043 H 36 H -9.2829 -10.7813 -2.3278 H 37 H -8.8905 -9.6118 -1.0443 H 38 H -7.0831 -11.6214 -2.2183 H 39 H -7.1327 -10.0444 -2.6607 H 40 H -5.4206 -11.1817 -1.0531 H 41 H -5.2219 -9.0527 -2.3395 H 42 H -4.4586 -9.0265 -0.7444 H 43 H -6.0156 -8.1969 -1.0047 H 44 H -5.7839 -12.2016 0.8288 H 45 H -7.5845 -11.1126 2.8394 H 46 H -4.0703 -10.2929 5.4255 H 47 H -7.8624 -11.6895 5.2693 H 48 H -7.4615 -9.9482 5.1311 H 49 H -7.5001 -10.1386 7.5011 H 50 H -7.0238 -11.8559 7.4505 H 51 H -4.9319 -10.8969 8.0327 H 52 H -5.2819 -9.4030 7.1340 H 53 H -2.2795 -11.4372 5.7879 H 54 H -2.0748 -14.1772 5.3813 H 55 H 0.8008 -13.4305 8.5659 H 56 H 1.5363 -14.8075 7.7354 H 57 H -0.5850 -15.7532 7.1298 H 58 H -0.6843 -15.3244 8.8439 H 59 H -1.8684 -13.2217 8.2779 H 60 H -2.7312 -14.6254 7.6411 H 61 H 2.8779 -12.9899 6.6218 H 62 H -1.0071 -12.0554 3.8750 H 63 H 1.1629 -11.2645 3.2100 H 64 H 3.1058 -11.7133 4.5925 H 65 H -7.7943 -13.3276 3.6797 H 66 H -9.1833 -12.8216 1.6692 H 67 H -7.9220 -13.4905 0.6218 H 68 H -9.5664 -15.0107 2.7085 H 69 H -9.6655 -15.1758 0.9507 H 70 H -8.3581 -17.0362 2.0676 H 71 H -7.4427 -16.1725 0.8276 H 72 H -7.1921 -15.8567 3.8643 H 73 H -5.9811 -16.5122 2.7551 H 74 H -5.6627 -14.3145 1.7094 H 75 H -5.4561 -14.1880 3.4622 H @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 2 6 4 7 am 7 7 8 1 8 8 9 1 9 8 29 1 10 9 10 2 11 9 15 am 12 11 14 1 13 11 15 1 14 11 16 1 15 12 13 1 16 12 15 1 17 13 14 1 18 16 17 2 19 16 18 am 20 19 18 1 21 19 22 1 22 19 24 1 23 20 21 1 24 20 23 1 25 21 22 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 28 2 30 26 27 2 31 27 28 1 32 29 30 1 33 29 34 1 34 30 31 1 35 31 32 1 36 32 33 1 37 33 34 1 38 1 35 1 39 1 36 1 40 1 37 1 41 2 38 1 42 2 39 1 43 3 40 1 44 5 41 1 45 5 42 1 46 5 43 1 47 7 44 1 48 8 45 1 49 11 46 1 50 12 47 1 51 12 48 1 52 13 49 1 53 13 50 1 54 14 51 1 55 14 52 1 56 18 53 1 57 19 54 1 58 20 55 1 59 20 56 1 60 21 57 1 61 21 58 1 62 22 59 1 63 22 60 1 64 25 61 1 65 26 62 1 66 27 63 1 67 28 64 1 68 29 65 1 69 30 66 1 70 30 67 1 71 31 68 1 72 31 69 1 73 32 70 1 74 32 71 1 75 33 72 1 76 33 73 1 77 34 74 1 78 34 75 1 @PROPERTY_DATA Total_Score | 8.4892 Crash | -1.5168 Polar | 5.2547 FragIndex | 1 FragRMSD | 0.329 @MOLECULE BindingDB_13177 74 76 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.2101 -11.6099 -2.2802 C 2 N -7.8874 -10.3256 -1.5870 N 3 C -6.6037 -10.3627 -0.7954 C 4 C -6.7898 -10.5141 0.6593 C 5 C -5.7277 -9.1276 -1.1336 C 6 O -7.2983 -9.5958 1.2940 O 7 N -6.4814 -11.6513 1.2803 N 8 C -6.7891 -12.0168 2.6470 C 9 C -5.6758 -11.6509 3.5536 C 10 O -4.5469 -11.9099 3.1390 O 11 C -4.7243 -11.0298 5.7569 C 12 C -7.0114 -10.5242 5.2780 C 13 C -6.6407 -9.7899 6.5747 C 14 C -5.3951 -10.5386 7.0636 C 15 N -5.8002 -11.1242 4.7933 N 16 C -3.9771 -12.2719 5.9652 C 17 O -4.5879 -13.3281 6.0332 O 18 N -2.6523 -12.2554 5.9853 N 19 C -1.7461 -13.3694 6.0680 C 20 C 0.7182 -14.1223 7.6546 C 21 C -0.6094 -14.9053 7.7916 C 22 C -1.8062 -13.9715 7.5045 C 23 C 0.7984 -13.2826 6.4298 C 24 C -0.3589 -12.9513 5.6622 C 25 C 2.0715 -12.8082 6.0343 C 26 C -0.1728 -12.2263 4.4572 C 27 C 1.0996 -11.7705 4.0639 C 28 C 2.2209 -12.0556 4.8583 C 29 C -7.2480 -13.5282 2.7907 C 30 C -6.0750 -14.5531 2.6308 C 31 C -7.9197 -13.7662 4.1930 C 32 C -8.3321 -13.8695 1.7070 C 33 C -9.1034 -9.8225 -0.8657 C 34 H -7.4218 -11.8658 -2.9858 H 35 H -9.1334 -11.5476 -2.8477 H 36 H -8.3057 -12.4297 -1.5574 H 37 H -7.7356 -9.6503 -2.3434 H 38 H -6.0158 -11.2150 -1.1452 H 39 H -5.6117 -9.0227 -2.2149 H 40 H -4.7381 -9.2398 -0.7018 H 41 H -6.1712 -8.2080 -0.7569 H 42 H -6.0545 -12.3355 0.7386 H 43 H -7.6780 -11.4360 2.9176 H 44 H -4.0490 -10.2460 5.3999 H 45 H -7.7645 -11.2832 5.4749 H 46 H -7.4004 -9.7993 4.5586 H 47 H -6.3919 -8.7479 6.3593 H 48 H -7.4508 -9.8187 7.3033 H 49 H -5.7066 -11.3683 7.7027 H 50 H -4.7391 -9.8812 7.6345 H 51 H -2.2371 -11.3832 5.8995 H 52 H -2.0513 -14.1361 5.3512 H 53 H 0.8498 -13.4793 8.5303 H 54 H 1.5280 -14.8604 7.6573 H 55 H -0.6267 -15.7423 7.0826 H 56 H -0.6978 -15.3193 8.8027 H 57 H -1.8098 -13.1721 8.2481 H 58 H -2.7343 -14.5419 7.6303 H 59 H 2.9074 -13.0218 6.5861 H 60 H -0.9730 -11.9957 3.8636 H 61 H 1.2057 -11.2284 3.1981 H 62 H 3.1445 -11.7154 4.5751 H 63 H -5.5552 -14.3890 1.6819 H 64 H -6.4447 -15.5800 2.6515 H 65 H -5.3469 -14.4487 3.4366 H 66 H -7.2108 -13.5928 5.0035 H 67 H -8.2870 -14.7926 4.2841 H 68 H -8.7736 -13.0911 4.3225 H 69 H -9.1335 -13.1194 1.6972 H 70 H -8.7877 -14.8493 1.8908 H 71 H -7.8763 -13.8976 0.7109 H 72 H -9.8765 -9.5524 -1.5858 H 73 H -8.8605 -8.9209 -0.3048 H 74 H -9.5002 -10.5772 -0.1783 H @BOND 1 1 2 1 2 2 3 1 3 2 33 1 4 3 4 1 5 3 5 1 6 4 6 2 7 4 7 am 8 7 8 1 9 8 9 1 10 8 29 1 11 9 10 2 12 9 15 am 13 11 14 1 14 11 15 1 15 11 16 1 16 12 13 1 17 12 15 1 18 13 14 1 19 16 17 2 20 16 18 am 21 19 18 1 22 19 22 1 23 19 24 1 24 20 21 1 25 20 23 1 26 21 22 1 27 23 24 2 28 23 25 1 29 24 26 1 30 25 28 2 31 26 27 2 32 27 28 1 33 29 30 1 34 29 31 1 35 29 32 1 36 1 34 1 37 1 35 1 38 1 36 1 39 2 37 1 40 3 38 1 41 5 39 1 42 5 40 1 43 5 41 1 44 7 42 1 45 8 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 13 47 1 50 13 48 1 51 14 49 1 52 14 50 1 53 18 51 1 54 19 52 1 55 20 53 1 56 20 54 1 57 21 55 1 58 21 56 1 59 22 57 1 60 22 58 1 61 25 59 1 62 26 60 1 63 27 61 1 64 28 62 1 65 30 63 1 66 30 64 1 67 30 65 1 68 31 66 1 69 31 67 1 70 31 68 1 71 32 69 1 72 32 70 1 73 32 71 1 74 33 72 1 75 33 73 1 76 33 74 1 @PROPERTY_DATA Total_Score | 7.1527 Crash | -1.9550 Polar | 3.8562 FragIndex | 1 FragRMSD | 0.215 @MOLECULE BindingDB_13179 78 81 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.3409 -11.9341 -0.8858 C 2 N -7.3409 -11.0377 -1.5638 N 3 C -6.2102 -10.5551 -0.6814 C 4 C -6.5406 -10.4443 0.7450 C 5 C -5.4819 -9.2590 -1.1734 C 6 O -7.0784 -9.4277 1.1706 O 7 N -6.3013 -11.4752 1.5527 N 8 C -6.7087 -11.6814 2.9327 C 9 C -5.5725 -11.4813 3.8492 C 10 O -4.4451 -11.6854 3.3948 O 11 C -4.5864 -11.1425 6.0976 C 12 C -6.9178 -10.7601 5.7852 C 13 C -6.5302 -10.1462 7.1386 C 14 C -5.2177 -10.8537 7.4811 C 15 N -5.6904 -11.1716 5.1597 N 16 C -3.7807 -12.3604 6.1440 C 17 O -4.3554 -13.4414 6.1736 O 18 N -2.4569 -12.2802 6.1223 N 19 C -1.5258 -13.3754 6.0683 C 20 C 0.8032 -13.3554 7.9910 C 21 C -0.6583 -13.5214 8.4782 C 22 C -1.5119 -14.2050 7.3882 C 23 C 0.9301 -12.8552 6.5949 C 24 C -0.1772 -12.8441 5.6912 C 25 C 2.1979 -12.4159 6.1494 C 26 C 0.0163 -12.3209 4.3887 C 27 C 1.2768 -11.8726 3.9640 C 28 C 2.3754 -11.9336 4.8418 C 29 C -8.0371 -9.9928 -2.3866 C 30 C -7.3959 -13.0997 3.1399 C 31 C -8.8714 -13.1219 2.6108 C 32 C -9.5663 -14.4889 2.8626 C 33 C -8.7811 -15.6504 2.1899 C 34 C -7.3071 -15.6813 2.6845 C 35 C -6.6141 -14.3023 2.4953 C 36 H -7.8219 -12.7371 -0.3390 H 37 H -8.9951 -12.3946 -1.6421 H 38 H -8.9594 -11.3556 -0.1831 H 39 H -6.8818 -11.6532 -2.2414 H 40 H -5.4470 -11.3332 -0.7880 H 41 H -5.2391 -9.3462 -2.2336 H 42 H -4.5473 -9.1156 -0.6221 H 43 H -6.1060 -8.3720 -1.0383 H 44 H -5.7994 -12.2075 1.1550 H 45 H -7.4329 -10.9014 3.1653 H 46 H -3.9671 -10.2824 5.8251 H 47 H -7.5731 -11.6228 5.9369 H 48 H -7.4440 -9.9968 5.2094 H 49 H -6.3564 -9.0688 7.0357 H 50 H -7.2971 -10.3109 7.9000 H 51 H -5.4464 -11.7717 8.0313 H 52 H -4.5686 -10.2273 8.0975 H 53 H -2.0849 -11.3871 6.0626 H 54 H -1.8395 -14.0543 5.2704 H 55 H 1.3046 -12.6645 8.6758 H 56 H 1.3142 -14.3200 8.0553 H 57 H -0.6749 -14.1205 9.3921 H 58 H -1.0834 -12.5398 8.7091 H 59 H -2.5234 -14.3558 7.7721 H 60 H -1.0923 -15.1960 7.1867 H 61 H 3.0064 -12.4409 6.7782 H 62 H -0.7651 -12.2743 3.7290 H 63 H 1.4054 -11.5120 3.0155 H 64 H 3.2980 -11.6267 4.5304 H 65 H -8.8434 -10.4277 -2.9855 H 66 H -7.3344 -9.5341 -3.0894 H 67 H -8.4709 -9.2200 -1.7464 H 68 H -7.4649 -13.3119 4.2195 H 69 H -9.4564 -12.3481 3.1234 H 70 H -8.8841 -12.8843 1.5352 H 71 H -9.6241 -14.6785 3.9433 H 72 H -10.5906 -14.4561 2.4697 H 73 H -9.2714 -16.6040 2.4239 H 74 H -8.8066 -15.5106 1.0990 H 75 H -7.2845 -15.9776 3.7446 H 76 H -6.7625 -16.4375 2.1042 H 77 H -6.5263 -14.1264 1.4115 H 78 H -5.6078 -14.3673 2.9367 H @BOND 1 1 2 1 2 2 3 1 3 2 29 1 4 3 4 1 5 3 5 1 6 4 6 2 7 4 7 am 8 7 8 1 9 8 9 1 10 8 30 1 11 9 10 2 12 9 15 am 13 11 14 1 14 11 15 1 15 11 16 1 16 12 13 1 17 12 15 1 18 13 14 1 19 16 17 2 20 16 18 am 21 19 18 1 22 19 22 1 23 19 24 1 24 20 21 1 25 20 23 1 26 21 22 1 27 23 24 2 28 23 25 1 29 24 26 1 30 25 28 2 31 26 27 2 32 27 28 1 33 30 31 1 34 30 35 1 35 31 32 1 36 32 33 1 37 33 34 1 38 34 35 1 39 1 36 1 40 1 37 1 41 1 38 1 42 2 39 1 43 3 40 1 44 5 41 1 45 5 42 1 46 5 43 1 47 7 44 1 48 8 45 1 49 11 46 1 50 12 47 1 51 12 48 1 52 13 49 1 53 13 50 1 54 14 51 1 55 14 52 1 56 18 53 1 57 19 54 1 58 20 55 1 59 20 56 1 60 21 57 1 61 21 58 1 62 22 59 1 63 22 60 1 64 25 61 1 65 26 62 1 66 27 63 1 67 28 64 1 68 29 65 1 69 29 66 1 70 29 67 1 71 30 68 1 72 31 69 1 73 31 70 1 74 32 71 1 75 32 72 1 76 33 73 1 77 33 74 1 78 34 75 1 79 34 76 1 80 35 77 1 81 35 78 1 @PROPERTY_DATA Total_Score | 7.3348 Crash | -2.4292 Polar | 4.9648 FragIndex | 1 FragRMSD | 0.586 @MOLECULE BindingDB_13180 71 73 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.0094 -9.9584 -1.0360 C 2 N -5.4052 -9.5197 -1.2107 N 3 C -6.4389 -10.5240 -0.8793 C 4 C -6.7803 -10.4956 0.5320 C 5 C -7.6775 -10.2801 -1.7897 C 6 O -7.4822 -9.5797 0.9632 O 7 N -6.3914 -11.4700 1.3474 N 8 C -6.8497 -11.7483 2.6910 C 9 C -5.7260 -11.6394 3.6521 C 10 O -4.6384 -12.0275 3.2375 O 11 C -4.6307 -11.1014 5.8114 C 12 C -6.9082 -10.4543 5.4570 C 13 C -6.4158 -9.7691 6.7494 C 14 C -5.2036 -10.6105 7.1652 C 15 N -5.7703 -11.1411 4.9057 N 16 C -3.8471 -12.3184 6.0044 C 17 O -4.4241 -13.4112 5.9986 O 18 N -2.5188 -12.2249 6.0641 N 19 C -1.5591 -13.2932 6.0464 C 20 C 0.7598 -13.0987 7.9671 C 21 C -0.7003 -13.2881 8.4594 C 22 C -1.5388 -14.0477 7.4114 C 23 C 0.8926 -12.7046 6.5378 C 24 C -0.2185 -12.7450 5.6397 C 25 C 2.1641 -12.2961 6.0557 C 26 C -0.0358 -12.2759 4.3176 C 27 C 1.2260 -11.8458 3.8648 C 28 C 2.3307 -11.8747 4.7323 C 29 C -7.6384 -13.1205 2.7178 C 30 C -6.6907 -14.3627 2.5714 C 31 C -8.4362 -13.2669 4.0675 C 32 C -8.6950 -13.1770 1.5547 C 33 H -3.8534 -10.3512 -0.0315 H 34 H -3.3593 -9.1011 -1.1880 H 35 H -3.7553 -10.7307 -1.7652 H 36 H -5.5708 -8.6944 -0.6314 H 37 H -5.5180 -9.2367 -2.1862 H 38 H -6.0623 -11.5129 -1.1452 H 39 H -8.0361 -9.2540 -1.6786 H 40 H -8.4870 -10.9647 -1.5310 H 41 H -7.4090 -10.4462 -2.8348 H 42 H -5.7576 -12.1099 0.9826 H 43 H -7.5924 -10.9958 2.9435 H 44 H -3.9841 -10.3097 5.4075 H 45 H -7.7273 -11.1510 5.6756 H 46 H -7.2630 -9.6685 4.7799 H 47 H -6.0852 -8.7428 6.5302 H 48 H -7.1907 -9.7458 7.5277 H 49 H -5.5472 -11.4475 7.7899 H 50 H -4.4689 -10.0140 7.7183 H 51 H -2.1714 -11.3177 6.0115 H 52 H -1.8572 -14.0195 5.2763 H 53 H 1.2197 -12.3261 8.5923 H 54 H 1.3179 -14.0272 8.1183 H 55 H -0.7030 -13.8384 9.3985 H 56 H -1.1526 -12.3116 8.6356 H 57 H -2.5555 -14.1833 7.7854 H 58 H -1.1066 -15.0408 7.2606 H 59 H 2.9731 -12.2917 6.6838 H 60 H -0.8206 -12.2614 3.6625 H 61 H 1.3435 -11.5241 2.9013 H 62 H 3.2498 -11.5801 4.4003 H 63 H -6.0851 -14.2812 1.6639 H 64 H -7.2627 -15.2890 2.5125 H 65 H -6.0165 -14.4412 3.4302 H 66 H -7.7494 -13.2768 4.9183 H 67 H -9.0141 -14.1984 4.0754 H 68 H -9.1370 -12.4269 4.1805 H 69 H -9.3281 -12.2890 1.5658 H 70 H -9.3363 -14.0479 1.6369 H 71 H -8.1943 -13.2273 0.5810 H @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 2 6 4 7 am 7 7 8 1 8 8 9 1 9 8 29 1 10 9 10 2 11 9 15 am 12 11 14 1 13 11 15 1 14 11 16 1 15 12 13 1 16 12 15 1 17 13 14 1 18 16 17 2 19 16 18 am 20 19 18 1 21 19 22 1 22 19 24 1 23 20 21 1 24 20 23 1 25 21 22 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 28 2 30 26 27 2 31 27 28 1 32 29 30 1 33 29 31 1 34 29 32 1 35 1 33 1 36 1 34 1 37 1 35 1 38 2 36 1 39 2 37 1 40 3 38 1 41 5 39 1 42 5 40 1 43 5 41 1 44 7 42 1 45 8 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 13 47 1 50 13 48 1 51 14 49 1 52 14 50 1 53 18 51 1 54 19 52 1 55 20 53 1 56 20 54 1 57 21 55 1 58 21 56 1 59 22 57 1 60 22 58 1 61 25 59 1 62 26 60 1 63 27 61 1 64 28 62 1 65 30 63 1 66 30 64 1 67 30 65 1 68 31 66 1 69 31 67 1 70 31 68 1 71 32 69 1 72 32 70 1 73 32 71 1 @PROPERTY_DATA Total_Score | 8.0654 Crash | -2.1085 Polar | 3.6916 FragIndex | 1 FragRMSD | 1.142