@MOLECULE BindingDB_15246 49 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.5335 10.8259 -20.1789 C 2 O -3.0301 11.5900 -20.9893 O 3 N -2.8237 9.8573 -19.6036 N 4 N -4.8275 11.0388 -19.9606 N 5 C -1.4902 9.5162 -19.6954 C 6 C -0.4704 10.3359 -20.2477 C 7 C -1.1098 8.2606 -19.1385 C 8 C 0.8708 9.9091 -20.2877 C 9 C 0.2440 7.8471 -19.1621 C 10 C 1.2279 8.6548 -19.7616 C 11 Cl 2.0710 10.9158 -20.9289 Cl 12 N -5.4250 9.1572 -18.5826 N 13 N -7.9038 10.1806 -18.2236 N 14 C -5.7123 10.3439 -19.1832 C 15 C -7.5981 9.0004 -17.6283 C 16 C -7.0127 10.8659 -18.9877 C 17 C -6.3025 8.4681 -17.7971 C 18 O -5.9440 7.2591 -17.2533 O 19 C -5.4021 5.8936 -15.3297 C 20 C -5.2451 7.3082 -15.9768 C 21 C -3.7533 7.7000 -16.2066 C 22 N -5.2698 5.8171 -13.8347 N 23 C -5.4811 4.4219 -13.3414 C 24 C -4.0439 6.4175 -13.2357 C 25 O -2.0012 7.4752 -18.4663 O 26 C -2.6992 6.5288 -19.3025 C 27 H -3.3422 9.2738 -19.0345 H 28 H -5.2065 11.8139 -20.4133 H 29 H -0.6850 11.2681 -20.5929 H 30 H 0.5142 6.9510 -18.7406 H 31 H 2.2001 8.3332 -19.7827 H 32 H -8.3014 8.5078 -17.0703 H 33 H -7.3040 11.7472 -19.4065 H 34 H -6.4216 5.5716 -15.5662 H 35 H -4.7259 5.1793 -15.8092 H 36 H -5.7179 8.0383 -15.3066 H 37 H -3.2535 6.9320 -16.7933 H 38 H -3.2018 7.8312 -15.2739 H 39 H -3.6955 8.6560 -16.7357 H 40 H -6.0420 6.3704 -13.4632 H 41 H -6.4267 4.0228 -13.7079 H 42 H -5.5296 4.4039 -12.2511 H 43 H -4.6730 3.7617 -13.6659 H 44 H -3.1403 6.1227 -13.7808 H 45 H -3.9143 6.1359 -12.1857 H 46 H -4.1416 7.5042 -13.2396 H 47 H -3.2703 7.0318 -20.0948 H 48 H -3.4014 5.9803 -18.6734 H 49 H -2.0042 5.8052 -19.7439 H @BOND 1 1 2 2 2 1 3 am 3 1 4 am 4 3 5 1 5 4 14 1 6 5 6 2 7 5 7 1 8 6 8 1 9 7 9 2 10 7 25 1 11 8 10 2 12 8 11 1 13 9 10 1 14 12 14 1 15 12 17 2 16 13 15 2 17 13 16 1 18 14 16 2 19 15 17 1 20 17 18 1 21 18 20 1 22 19 20 1 23 19 22 1 24 20 21 1 25 22 23 1 26 22 24 1 27 25 26 1 28 3 27 1 29 4 28 1 30 6 29 1 31 9 30 1 32 10 31 1 33 15 32 1 34 16 33 1 35 19 34 1 36 19 35 1 37 20 36 1 38 21 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 23 41 1 43 23 42 1 44 23 43 1 45 24 44 1 46 24 45 1 47 24 46 1 48 26 47 1 49 26 48 1 50 26 49 1 @PROPERTY_DATA Total_Score | 10.0200 Crash | -1.1113 Polar | 4.7164 FragIndex | 1 FragRMSD | 1.095 @MOLECULE BindingDB_15249 39 41 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.6542 10.7467 -20.0550 C 2 O -3.1692 11.4297 -20.9462 O 3 N -2.9385 9.8038 -19.4367 N 4 N -4.9434 10.9725 -19.8453 N 5 C -1.6029 9.4853 -19.5829 C 6 C -0.6162 10.4192 -19.9957 C 7 C -1.1875 8.1624 -19.2715 C 8 C 0.7222 10.0335 -20.1940 C 9 C 0.1572 7.7787 -19.4878 C 10 C 1.0996 8.7024 -19.9513 C 11 Cl 1.8699 11.1575 -20.7319 Cl 12 N -5.4116 9.5273 -17.9698 N 13 N -7.9644 10.3724 -17.9461 N 14 C -5.7878 10.4229 -18.9214 C 15 C -7.5731 9.4877 -16.9992 C 16 C -7.1305 10.8476 -18.9024 C 17 C -6.2390 9.0279 -17.0070 C 18 O -5.8152 8.1696 -16.0159 O 19 O -2.1243 7.2300 -18.8780 O 20 C -1.8698 6.5911 -17.6064 C 21 C -4.4926 7.5977 -16.0726 C 22 C -8.4354 9.1319 -16.0932 C 23 N -9.1963 8.8163 -15.2980 N 24 C -3.0674 5.7113 -17.1714 C 25 C -4.4348 6.4305 -17.0856 C 26 H -3.4357 9.2136 -18.8438 H 27 H -5.3411 11.6701 -20.3918 H 28 H -0.8624 11.4018 -20.1471 H 29 H 0.4478 6.8143 -19.3362 H 30 H 2.0682 8.4067 -20.1089 H 31 H -7.4861 11.5169 -19.5937 H 32 H -0.9999 5.9396 -17.6841 H 33 H -1.6641 7.3337 -16.8313 H 34 H -3.7493 8.3656 -16.2995 H 35 H -4.2694 7.2040 -15.0777 H 36 H -3.1660 4.8925 -17.8855 H 37 H -2.8397 5.2704 -16.1969 H 38 H -5.1854 5.6968 -16.7814 H 39 H -4.7095 6.7963 -18.0791 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 12 14 1 15 12 17 2 16 13 15 2 17 13 16 1 18 14 16 2 19 15 17 1 20 15 22 1 21 17 18 1 22 18 21 1 23 19 20 1 24 20 24 1 25 21 25 1 26 22 23 3 27 24 25 1 28 3 26 1 29 4 27 1 30 6 28 1 31 9 29 1 32 10 30 1 33 16 31 1 34 20 32 1 35 20 33 1 36 21 34 1 37 21 35 1 38 24 36 1 39 24 37 1 40 25 38 1 41 25 39 1 @PROPERTY_DATA Total_Score | 5.7581 Crash | -1.0825 Polar | 1.9474 FragIndex | 1 FragRMSD | 0.850 @MOLECULE BindingDB_15250 45 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.6028 10.7319 -20.0751 C 2 O -3.1348 11.3964 -20.9970 O 3 N -2.8730 9.8337 -19.4138 N 4 N -4.8870 10.9563 -19.8731 N 5 C -1.5221 9.5606 -19.4813 C 6 C -0.5626 10.4472 -20.0375 C 7 C -1.0560 8.3460 -18.9045 C 8 C 0.8012 10.1189 -20.0876 C 9 C 0.3329 8.0633 -18.8891 C 10 C 1.2515 8.9170 -19.5179 C 11 Cl 1.9079 11.1802 -20.8066 Cl 12 N -5.3180 9.8335 -17.7856 N 13 N -7.9619 10.3412 -18.0793 N 14 C -5.7324 10.4563 -18.9245 C 15 C -7.5490 9.6991 -16.9579 C 16 C -7.1057 10.7275 -19.0571 C 17 C -6.1680 9.4418 -16.7938 C 18 O -5.7391 8.9582 -15.5838 O 19 O -1.9608 7.4606 -18.3548 O 20 C -1.8838 6.1129 -18.8810 C 21 C -4.5429 8.1773 -15.4794 C 22 C -8.4247 9.4261 -16.0319 C 23 N -9.1810 9.1990 -15.1987 N 24 C -4.6475 6.8298 -16.2205 C 25 C -3.1068 5.2444 -18.5197 C 26 C -3.2504 4.7886 -17.0409 C 27 C -3.4041 5.9230 -15.9966 C 28 H -3.3781 9.2557 -18.8216 H 29 H -5.3028 11.5930 -20.4876 H 30 H -0.8417 11.3648 -20.3917 H 31 H 0.6887 7.2181 -18.4332 H 32 H 2.2422 8.6700 -19.5357 H 33 H -7.4692 11.2455 -19.8567 H 34 H -1.8436 6.1492 -19.9705 H 35 H -0.9821 5.6155 -18.5181 H 36 H -3.6872 8.7509 -15.8400 H 37 H -4.3931 7.9873 -14.4167 H 38 H -5.5406 6.2891 -15.8934 H 39 H -4.7739 7.0625 -17.2727 H 40 H -4.0033 5.7746 -18.8405 H 41 H -3.0536 4.3329 -19.1239 H 42 H -4.1342 4.1383 -16.9792 H 43 H -2.3796 4.1790 -16.7705 H 44 H -2.4891 6.5194 -15.9986 H 45 H -3.4853 5.4575 -15.0090 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 12 14 1 15 12 17 2 16 13 15 2 17 13 16 1 18 14 16 2 19 15 17 1 20 15 22 1 21 17 18 1 22 18 21 1 23 19 20 1 24 20 25 1 25 21 24 1 26 22 23 3 27 24 27 1 28 25 26 1 29 26 27 1 30 3 28 1 31 4 29 1 32 6 30 1 33 9 31 1 34 10 32 1 35 16 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 21 37 1 40 24 38 1 41 24 39 1 42 25 40 1 43 25 41 1 44 26 42 1 45 26 43 1 46 27 44 1 47 27 45 1 @PROPERTY_DATA Total_Score | 3.6889 Crash | -4.5312 Polar | 2.3514 FragIndex | 1 FragRMSD | 0.930 @MOLECULE BindingDB_15258 58 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.6569 10.7743 -20.0493 C 2 O -3.1707 11.3812 -20.9918 O 3 N -2.9469 9.8677 -19.3782 N 4 N -4.9352 11.0469 -19.8567 N 5 C -1.6085 9.5548 -19.5093 C 6 C -0.6321 10.4790 -19.9745 C 7 C -1.1763 8.2455 -19.1597 C 8 C 0.7080 10.1141 -20.1815 C 9 C 0.1878 7.8892 -19.3669 C 10 C 1.1321 8.8130 -19.8741 C 11 Cl 1.7961 11.2685 -20.7845 Cl 12 N -5.4913 9.7826 -17.8799 N 13 N -8.0572 10.6022 -18.1093 N 14 C -5.8197 10.5682 -18.9402 C 15 C -7.7240 9.8180 -17.0569 C 16 C -7.1612 10.9837 -19.0497 C 17 C -6.3898 9.3809 -16.9311 C 18 O -6.0522 8.6527 -15.8185 O 19 O -2.1330 7.3732 -18.6461 O 20 C -1.8057 5.9895 -18.3768 C 21 C -4.7797 6.7257 -16.7270 C 22 C -4.8182 7.9268 -15.7534 C 23 C -2.9606 5.1717 -17.7482 C 24 C -3.5629 5.7916 -16.4557 C 25 C -8.6287 9.5705 -16.1619 C 26 N -9.4122 9.3776 -15.3454 N 27 O 2.4425 8.5008 -20.1373 O 28 C 3.2462 7.8230 -19.1366 C 29 C 3.3697 8.5672 -17.7471 C 30 N 4.7256 8.8733 -17.1477 N 31 C 5.8605 8.0232 -17.6243 C 32 C 5.0702 10.3298 -17.1244 C 33 H -3.4441 9.3245 -18.7513 H 34 H -5.3107 11.7123 -20.4574 H 35 H -0.8937 11.4459 -20.1395 H 36 H 0.5124 6.9464 -19.1535 H 37 H -7.4754 11.5862 -19.8132 H 38 H -1.5309 5.5101 -19.3162 H 39 H -0.9604 5.9310 -17.6825 H 40 H -5.7059 6.1501 -16.6250 H 41 H -4.7434 7.1101 -17.7507 H 42 H -3.9679 8.5901 -15.9377 H 43 H -4.7330 7.5556 -14.7306 H 44 H -3.7424 5.0213 -18.4945 H 45 H -2.5808 4.1778 -17.4948 H 46 H -2.7694 6.3274 -15.9258 H 47 H -3.8977 4.9862 -15.7915 H 48 H 2.8348 6.8146 -18.9482 H 49 H 4.2485 7.6853 -19.5839 H 50 H 2.7740 9.4856 -17.7849 H 51 H 2.8557 7.9469 -16.9956 H 52 H 4.6474 8.6141 -16.1589 H 53 H 5.5551 6.9830 -17.6966 H 54 H 6.6983 8.0739 -16.9035 H 55 H 6.2366 8.3620 -18.5903 H 56 H 5.0161 10.7630 -18.1309 H 57 H 6.0722 10.4995 -16.7210 H 58 H 4.3659 10.8510 -16.4738 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 29 30 1 33 30 31 1 34 30 32 1 35 3 33 1 36 4 34 1 37 6 35 1 38 9 36 1 39 16 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 28 48 1 51 28 49 1 52 29 50 1 53 29 51 1 54 30 52 1 55 31 53 1 56 31 54 1 57 31 55 1 58 32 56 1 59 32 57 1 60 32 58 1 @PROPERTY_DATA Total_Score | 7.1716 Crash | -3.2619 Polar | 3.9709 FragIndex | 1 FragRMSD | 1.020 @MOLECULE BindingDB_15261 49 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.6294 10.8219 -20.0791 C 2 O -3.2582 11.5868 -20.9542 O 3 N -2.7902 9.9703 -19.4848 N 4 N -4.9125 10.9879 -19.7829 N 5 C -1.4476 9.7134 -19.7093 C 6 C -0.7312 10.1406 -20.8589 C 7 C -0.7407 8.9637 -18.7290 C 8 C 0.6412 9.8756 -21.0224 C 9 C 0.6427 8.7111 -18.8965 C 10 C 1.3410 9.1606 -20.0322 C 11 Cl 1.4353 10.4530 -22.4034 Cl 12 N -5.2577 9.4621 -17.9564 N 13 N -7.8338 10.2527 -17.7887 N 14 C -5.6980 10.3905 -18.8472 C 15 C -7.3842 9.3255 -16.9027 C 16 C -7.0481 10.7894 -18.7550 C 17 C -6.0412 8.9008 -16.9989 C 18 O -5.4663 8.0378 -16.1093 O 19 O -1.3875 8.6190 -17.5628 O 20 C -1.2441 7.2985 -16.9940 C 21 C -4.2458 5.9684 -16.5190 C 22 C -5.6375 6.6343 -16.3882 C 23 C -1.9603 6.1733 -17.7858 C 24 C -3.5017 6.3386 -17.8396 C 25 C -8.1890 8.8987 -15.9791 C 26 N -8.8952 8.5294 -15.1549 N 27 O 2.6585 8.8168 -20.2130 O 28 C 3.6329 9.5482 -19.4377 C 29 C 3.8991 10.9821 -19.9439 C 30 H -3.1752 9.4717 -18.7495 H 31 H -5.3686 11.6704 -20.3071 H 32 H -1.1991 10.6406 -21.6118 H 33 H 1.1673 8.2131 -18.1777 H 34 H -7.4415 11.4909 -19.3878 H 35 H -0.1969 7.0270 -16.8546 H 36 H -1.6678 7.3604 -15.9932 H 37 H -3.6587 6.2681 -15.6474 H 38 H -4.3590 4.8805 -16.4683 H 39 H -6.1595 6.1936 -15.5350 H 40 H -6.2350 6.4251 -17.2819 H 41 H -1.5673 6.1649 -18.8069 H 42 H -1.7192 5.2075 -17.3337 H 43 H -3.8828 5.7016 -18.6385 H 44 H -3.7187 7.3671 -18.1228 H 45 H 3.3616 9.5695 -18.3775 H 46 H 4.5716 8.9939 -19.5154 H 47 H 4.3253 10.9530 -20.9470 H 48 H 4.6078 11.4709 -19.2751 H 49 H 2.9784 11.5670 -19.9610 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 3 30 1 33 4 31 1 34 6 32 1 35 9 33 1 36 16 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 28 45 1 48 28 46 1 49 29 47 1 50 29 48 1 51 29 49 1 @PROPERTY_DATA Total_Score | 7.1805 Crash | -1.6994 Polar | 1.8547 FragIndex | 1 FragRMSD | 1.000 @MOLECULE BindingDB_15262 52 54 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.3800 10.7784 -19.9463 C 2 O -2.9079 11.3921 -20.8928 O 3 N -2.6386 9.9280 -19.2293 N 4 N -4.6596 11.0595 -19.7372 N 5 C -1.3041 9.6095 -19.4101 C 6 C -0.3404 10.5206 -19.9251 C 7 C -0.8587 8.3046 -19.0729 C 8 C 0.9629 10.1027 -20.2709 C 9 C 0.4192 7.8732 -19.4914 C 10 C 1.3133 8.7469 -20.1331 C 11 Cl 2.1007 11.2132 -20.8624 Cl 12 N -5.6251 9.1961 -18.5768 N 13 N -7.4021 10.8636 -17.3968 N 14 C -5.5384 10.5273 -18.8492 C 15 C -7.4596 9.5435 -17.0939 C 16 C -6.4974 11.3799 -18.2650 C 17 C -6.5488 8.6679 -17.7236 C 18 O -6.6440 7.3110 -17.5675 O 19 O -1.6717 7.3947 -18.4418 O 20 C -1.2345 7.0241 -17.1083 C 21 C -4.3259 6.7126 -17.0088 C 22 C -5.7997 6.7443 -16.5512 C 23 C -1.9655 5.7424 -16.6291 C 24 C -3.3806 5.9690 -16.0370 C 25 C -8.3340 9.1462 -16.2202 C 26 N -9.0977 8.8061 -15.4331 N 27 O 2.4980 8.2581 -20.6256 O 28 C 2.3599 7.4076 -21.7943 C 29 C 2.8312 8.1653 -23.0562 C 30 C 3.1784 6.1214 -21.5669 C 31 H -3.1117 9.4182 -18.5533 H 32 H -5.0200 11.7930 -20.2668 H 33 H -0.5793 11.5061 -20.0492 H 34 H 0.6967 6.9013 -19.3459 H 35 H -6.5045 12.3840 -18.4596 H 36 H -0.1624 6.8064 -17.0819 H 37 H -1.4192 7.8469 -16.4125 H 38 H -4.2769 6.2461 -17.9959 H 39 H -3.9736 7.7409 -17.1009 H 40 H -5.8989 7.2782 -15.6004 H 41 H -6.1414 5.7191 -16.3942 H 42 H -2.0357 5.0419 -17.4654 H 43 H -1.3592 5.2580 -15.8586 H 44 H -3.2953 6.5417 -15.1086 H 45 H -3.8074 4.9925 -15.7906 H 46 H 1.3278 7.0885 -21.9750 H 47 H 2.2455 9.0740 -23.1910 H 48 H 2.6944 7.5391 -23.9402 H 49 H 3.8869 8.4333 -22.9745 H 50 H 4.2250 6.3667 -21.4111 H 51 H 3.0915 5.4518 -22.4246 H 52 H 2.8216 5.6002 -20.6799 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 28 30 1 33 3 31 1 34 4 32 1 35 6 33 1 36 9 34 1 37 16 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 28 46 1 49 29 47 1 50 29 48 1 51 29 49 1 52 30 50 1 53 30 51 1 54 30 52 1 @PROPERTY_DATA Total_Score | 7.4922 Crash | -1.2848 Polar | 1.7830 FragIndex | 1 FragRMSD | 1.026 @MOLECULE BindingDB_15267 44 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.6547 10.8052 -19.8711 C 2 O -3.1366 11.5542 -20.6855 O 3 N -3.0157 9.7424 -19.3787 N 4 N -4.9068 11.1280 -19.5656 N 5 C -1.7538 9.2314 -19.5761 C 6 C -0.7735 9.7812 -20.4506 C 7 C -1.4224 8.0516 -18.8650 C 8 C 0.4859 9.1766 -20.6104 C 9 C -0.1891 7.4020 -19.0913 C 10 C 0.7763 7.9598 -19.9546 C 11 Cl 1.6331 9.9356 -21.6029 Cl 12 N -5.4644 9.4779 -17.9145 N 13 N -8.0412 10.2758 -17.9361 N 14 C -5.7985 10.5065 -18.7373 C 15 C -7.6960 9.2349 -17.1375 C 16 C -7.1421 10.9297 -18.7183 C 17 C -6.3507 8.8179 -17.1238 C 18 O -5.9186 7.8207 -16.2962 O 19 O -2.2954 7.5586 -17.9081 O 20 C -1.7769 7.6121 -16.5550 C 21 C -4.5257 5.7791 -16.1379 C 22 C -5.4379 6.6667 -17.0214 C 23 C -2.8889 7.7892 -15.4951 C 24 C -3.6876 6.5258 -15.0652 C 25 C -8.6158 8.6246 -16.4595 C 26 N -9.4101 8.0533 -15.8539 N 27 N 1.9529 7.3335 -20.1105 N 28 H -3.5509 9.2047 -18.7789 H 29 H -5.2551 11.9136 -20.0261 H 30 H -0.9586 10.6372 -20.9650 H 31 H 0.0170 6.5278 -18.6029 H 32 H -7.4521 11.7101 -19.3008 H 33 H -1.2145 6.6927 -16.3564 H 34 H -1.0941 8.4630 -16.4350 H 35 H -5.1566 5.0547 -15.6135 H 36 H -3.8551 5.2091 -16.7846 H 37 H -6.3108 6.0707 -17.3287 H 38 H -4.8659 6.9407 -17.9214 H 39 H -2.4242 8.1732 -14.5901 H 40 H -3.5692 8.5651 -15.8386 H 41 H -4.3849 6.8347 -14.2721 H 42 H -3.0005 5.8020 -14.6155 H 43 H 2.1288 6.4979 -19.6482 H 44 H 2.6335 7.7101 -20.6889 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 3 28 1 31 4 29 1 32 6 30 1 33 9 31 1 34 16 32 1 35 20 33 1 36 20 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 27 43 1 46 27 44 1 @PROPERTY_DATA Total_Score | 4.8831 Crash | -2.7493 Polar | 1.9290 FragIndex | 1 FragRMSD | 1.072 @MOLECULE BindingDB_50224893 40 42 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.6991 9.7211 -20.8033 C 2 C 1.3949 9.1259 -19.7367 C 3 C 0.7042 8.7644 -18.5670 C 4 C -0.6891 8.9711 -18.4626 C 5 C -1.3947 9.6124 -19.5118 C 6 C -0.6832 9.9554 -20.6869 C 7 N -2.7372 9.8629 -19.3395 N 8 C -3.4513 10.8865 -19.8071 C 9 N -4.7515 11.0707 -19.6142 N 10 O -2.9109 11.7942 -20.4227 O 11 C -5.6520 10.2653 -18.9961 C 12 N -5.3566 9.0455 -18.4755 N 13 C -6.2564 8.2308 -17.8562 C 14 C -7.5881 8.6917 -17.7722 C 15 N -7.9000 9.9056 -18.2902 N 16 C -6.9872 10.7011 -18.8986 C 17 C -8.5207 7.9742 -17.2260 C 18 N -9.3645 7.3513 -16.7564 N 19 O -5.9376 6.9945 -17.3475 O 20 O -1.3533 8.6285 -17.3099 O 21 C -1.4106 7.2185 -17.0295 C 22 C -4.5613 6.6188 -17.2218 C 23 C -2.3962 6.9571 -15.8707 C 24 C -3.8545 7.3996 -16.0947 C 25 Cl 1.5117 10.2145 -22.2097 Cl 26 O 2.7301 8.9049 -19.8006 O 27 H 1.2269 8.3731 -17.7799 H 28 H -1.1747 10.3717 -21.4801 H 29 H -3.1989 9.2609 -18.7358 H 30 H -5.1218 11.8997 -19.9816 H 31 H -7.2941 11.6027 -19.2751 H 32 H -1.7031 6.6461 -17.9143 H 33 H -0.4252 6.8752 -16.7191 H 34 H -4.5347 5.5557 -16.9694 H 35 H -4.0544 6.7462 -18.1794 H 36 H -2.3842 5.8885 -15.6385 H 37 H -2.0439 7.4990 -14.9941 H 38 H -3.8723 8.4707 -16.3044 H 39 H -4.4120 7.2369 -15.1675 H 40 H 3.1239 9.7531 -19.4820 H @BOND 1 1 2 2 2 1 6 1 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 2 7 4 5 1 8 4 20 1 9 5 6 2 10 5 7 1 11 7 8 1 12 8 9 1 13 8 10 2 14 9 11 1 15 11 12 2 16 11 16 1 17 12 13 1 18 13 14 2 19 13 19 1 20 14 15 1 21 14 17 1 22 15 16 2 23 17 18 3 24 19 22 1 25 20 21 1 26 21 23 1 27 22 24 1 28 23 24 1 29 3 27 1 30 6 28 1 31 7 29 1 32 9 30 1 33 16 31 1 34 21 32 1 35 21 33 1 36 22 34 1 37 22 35 1 38 23 36 1 39 23 37 1 40 24 38 1 41 24 39 1 42 26 40 1 @PROPERTY_DATA Total_Score | 3.7980 Crash | -2.9037 Polar | 1.5321 FragIndex | 1 FragRMSD | 1.043 @MOLECULE BindingDB_50224901 41 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.5964 9.4817 -20.5662 C 2 C 0.9662 8.4155 -19.7247 C 3 C 0.0225 7.8860 -18.8249 C 4 C -1.2965 8.3938 -18.7436 C 5 C -1.6802 9.4488 -19.6158 C 6 C -0.7247 9.9675 -20.5315 C 7 N -2.9775 9.8991 -19.5039 N 8 C -3.6774 10.8630 -20.1106 C 9 N -4.9550 11.1346 -19.8459 N 10 O -3.1849 11.5666 -20.9835 O 11 C -5.7924 10.5551 -18.9457 C 12 N -5.3885 9.5896 -18.0835 N 13 C -6.1928 8.9649 -17.1866 C 14 C -7.5330 9.3772 -17.1012 C 15 N -7.9639 10.3485 -17.9536 N 16 C -7.1439 10.9539 -18.8556 C 17 C -8.3623 8.8427 -16.2653 C 18 N -9.0773 8.3493 -15.5091 N 19 O -5.6455 8.0423 -16.3450 O 20 O -2.2572 7.9280 -17.8532 O 21 C -1.9227 6.9718 -16.8164 C 22 C -5.2949 6.8126 -17.0214 C 23 C -3.0291 6.8079 -15.7389 C 24 C -4.3020 6.0189 -16.1471 C 25 Cl 1.7087 10.2131 -21.6175 Cl 26 N 2.2014 7.8803 -19.7600 N 27 H 0.3176 7.1222 -18.2188 H 28 H -0.9706 10.7169 -21.1799 H 29 H -3.4780 9.4168 -18.8389 H 30 H -5.3501 11.8424 -20.3800 H 31 H -7.5217 11.6841 -19.4702 H 32 H -1.7036 5.9942 -17.2678 H 33 H -1.0284 7.3272 -16.2878 H 34 H -6.2122 6.2144 -17.1533 H 35 H -4.8372 6.9664 -18.0063 H 36 H -2.5831 6.2632 -14.9012 H 37 H -3.2993 7.7987 -15.3587 H 38 H -4.8260 5.7160 -15.2362 H 39 H -4.0162 5.1037 -16.6709 H 40 H 2.4300 7.1433 -19.1706 H 41 H 2.8620 8.2087 -20.3895 H @BOND 1 1 2 2 2 1 6 1 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 2 7 4 5 1 8 4 20 1 9 5 6 2 10 5 7 1 11 7 8 1 12 8 9 1 13 8 10 2 14 9 11 1 15 11 12 2 16 11 16 1 17 12 13 1 18 13 14 2 19 13 19 1 20 14 15 1 21 14 17 1 22 15 16 2 23 17 18 3 24 19 22 1 25 20 21 1 26 21 23 1 27 22 24 1 28 23 24 1 29 3 27 1 30 6 28 1 31 7 29 1 32 9 30 1 33 16 31 1 34 21 32 1 35 21 33 1 36 22 34 1 37 22 35 1 38 23 36 1 39 23 37 1 40 24 38 1 41 24 39 1 42 26 40 1 43 26 41 1 @PROPERTY_DATA Total_Score | 6.1004 Crash | -1.3647 Polar | 1.8987 FragIndex | 1 FragRMSD | 0.826 @MOLECULE BindingDB_50414073 40 42 0 0 0 SMALL NO_CHARGES @ATOM 1 N -2.8813 9.7869 -19.4813 N 2 C -1.5351 9.5120 -19.6081 C 3 C -0.9709 8.6340 -18.6419 C 4 C 0.4171 8.3632 -18.6561 C 5 C 1.2446 8.9182 -19.6440 C 6 C 0.6954 9.7600 -20.6253 C 7 C -0.6827 10.0462 -20.6097 C 8 Cl 1.6982 10.4544 -21.7992 Cl 9 O -1.7905 8.1555 -17.6456 O 10 C -1.6964 6.7751 -17.2423 C 11 C -2.9524 6.4293 -16.4011 C 12 C -4.2222 6.2134 -17.2831 C 13 C -5.5453 6.4801 -16.5120 C 14 O -5.6728 7.8588 -16.1129 O 15 C -6.1496 8.7253 -17.0582 C 16 C -5.7482 10.2437 -18.8766 C 17 N -4.9545 10.8518 -19.7929 N 18 C -3.6681 10.6851 -20.0707 C 19 O -3.2501 11.4625 -20.9136 O 20 O -4.2038 4.8910 -17.8309 O 21 O -2.7235 5.2538 -15.6208 O 22 C -7.4899 9.1487 -17.0077 C 23 N -7.9151 10.0936 -17.8821 N 24 C -7.0976 10.6486 -18.8112 C 25 N -5.3328 9.3009 -17.9832 N 26 H -3.3273 9.2485 -18.8138 H 27 H 0.8391 7.7745 -17.9350 H 28 H 2.2472 8.7165 -19.6383 H 29 H -1.0473 10.6501 -21.3449 H 30 H -1.6241 6.1032 -18.1044 H 31 H -0.8053 6.6460 -16.6205 H 32 H -3.1219 7.2522 -15.6993 H 33 H -4.1950 6.8877 -18.1411 H 34 H -6.4115 6.1622 -17.0997 H 35 H -5.5422 5.8788 -15.6003 H 36 H -5.4039 11.5397 -20.3164 H 37 H -4.1595 4.2716 -17.0702 H 38 H -2.0339 5.4905 -14.9679 H 39 H -8.1368 8.7665 -16.3152 H 40 H -7.4715 11.3626 -19.4408 H @BOND 1 1 2 1 2 1 18 1 3 2 3 2 4 2 7 1 5 3 4 1 6 3 9 1 7 4 5 2 8 5 6 1 9 6 7 2 10 6 8 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 21 1 15 12 13 1 16 12 20 1 17 13 14 1 18 14 15 1 19 15 22 2 20 15 25 1 21 16 17 1 22 16 24 1 23 16 25 2 24 17 18 1 25 18 19 2 26 22 23 1 27 23 24 2 28 1 26 1 29 4 27 1 30 5 28 1 31 7 29 1 32 10 30 1 33 10 31 1 34 11 32 1 35 12 33 1 36 13 34 1 37 13 35 1 38 17 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 24 40 1 @PROPERTY_DATA Total_Score | 5.5643 Crash | -2.2217 Polar | 3.9263 FragIndex | 1 FragRMSD | 1.022 @MOLECULE BindingDB_50414095 41 43 0 0 0 SMALL NO_CHARGES @ATOM 1 O -6.6829 8.0057 -15.8575 O 2 C -6.4737 8.8319 -16.9301 C 3 N -3.8136 9.9543 -19.0577 N 4 C -3.2895 10.6342 -20.0737 C 5 O -3.9479 11.4096 -20.7523 O 6 N -2.0233 10.5900 -20.4510 N 7 C -0.9197 9.8844 -20.0614 C 8 C -0.8556 8.5518 -19.5637 C 9 C 0.4203 7.9516 -19.3926 C 10 C 1.6125 8.6528 -19.6582 C 11 C 1.5416 9.9747 -20.1358 C 12 C 0.2856 10.5701 -20.3401 C 13 Cl 2.9345 10.8755 -20.4943 Cl 14 N 2.7935 8.0375 -19.4506 N 15 O -2.0324 7.8563 -19.3682 O 16 C -2.0723 6.7044 -18.4976 C 17 C -3.4274 6.4652 -18.0420 C 18 C -3.7600 6.3376 -16.7453 C 19 C -5.1031 6.1085 -16.2442 C 20 C -5.5973 7.2443 -15.3029 C 21 C -7.5915 9.4994 -17.4481 C 22 N -7.4482 10.3151 -18.5190 N 23 C -6.2482 10.5211 -19.1160 C 24 C -5.0957 9.8717 -18.6098 C 25 N -5.2760 9.0550 -17.5417 N 26 H -3.1754 9.4456 -18.5397 H 27 H -1.8175 11.2108 -21.1718 H 28 H 0.4956 6.9782 -19.0896 H 29 H 0.2580 11.5322 -20.6960 H 30 H 3.6260 8.5072 -19.6219 H 31 H 2.8169 7.1260 -19.1192 H 32 H -1.7347 5.8310 -19.0619 H 33 H -1.4077 6.8488 -17.6419 H 34 H -4.1333 6.3889 -18.7348 H 35 H -3.0392 6.4006 -16.0625 H 36 H -5.8253 6.0006 -17.0577 H 37 H -5.0946 5.1582 -15.7039 H 38 H -4.7905 7.9160 -14.9938 H 39 H -5.9874 6.7833 -14.3923 H 40 H -8.5050 9.3781 -17.0156 H 41 H -6.2111 11.1480 -19.9147 H @BOND 1 1 2 1 2 1 20 1 3 2 21 2 4 2 25 1 5 3 4 1 6 3 24 1 7 4 5 2 8 4 6 1 9 6 7 1 10 7 8 2 11 7 12 1 12 8 9 1 13 8 15 1 14 9 10 2 15 10 11 1 16 10 14 1 17 11 12 2 18 11 13 1 19 15 16 1 20 16 17 1 21 17 18 2 22 18 19 1 23 19 20 1 24 21 22 1 25 22 23 2 26 23 24 1 27 24 25 2 28 3 26 1 29 6 27 1 30 9 28 1 31 12 29 1 32 14 30 1 33 14 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 23 41 1 @PROPERTY_DATA Total_Score | 3.6081 Crash | -1.1279 Polar | 0.9913 FragIndex | 1 FragRMSD | 1.070