@MOLECULE BindingDB_19805 55 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C -26.5184 -13.1616 52.7648 C 2 C -27.8706 -12.7987 52.8094 C 3 C -28.4061 -12.2403 53.9873 C 4 C -27.5857 -12.0577 55.1117 C 5 C -26.2255 -12.4175 55.0640 C 6 C -25.6748 -12.9805 53.8862 C 7 C -24.2159 -13.2615 53.7819 C 8 O -23.9049 -14.6497 53.6708 O 9 C -24.2651 -15.6933 54.4701 C 10 O -25.0480 -15.4723 55.5446 O 11 N -23.8845 -16.9687 54.2153 N 12 C -22.8793 -17.4223 53.2957 C 13 C -22.7414 -16.6476 51.9264 C 14 C -23.8596 -16.9138 50.8728 C 15 C -25.2673 -17.0554 51.5183 C 16 C -23.8786 -15.8068 49.7810 C 17 C -21.6549 -17.5548 54.0804 C 18 O -21.0731 -16.5424 54.4499 O 19 N -21.2691 -18.7727 54.4598 N 20 C -20.1369 -19.1064 55.2821 C 21 C -20.1726 -18.5142 56.5899 C 22 C -20.1052 -20.6201 55.6061 C 23 C -20.1574 -19.4543 57.6734 C 24 O -20.1388 -17.3058 56.7864 O 25 N -20.1688 -20.7334 57.0371 N 26 C -20.1907 -21.8997 57.7084 C 27 O -20.2206 -21.8994 58.9372 O 28 C -20.1708 -23.2067 57.0662 C 29 H -26.1362 -13.5297 51.8876 H 30 H -28.4654 -12.9455 51.9954 H 31 H -29.3904 -11.9701 54.0136 H 32 H -27.9738 -11.6639 55.9691 H 33 H -25.6354 -12.2572 55.8875 H 34 H -23.8508 -12.8040 52.8519 H 35 H -23.6401 -12.8313 54.6173 H 36 H -24.2039 -17.6244 54.8644 H 37 H -23.1775 -18.4369 53.0118 H 38 H -22.6782 -15.5693 52.0749 H 39 H -21.7945 -16.9523 51.4698 H 40 H -23.6316 -17.8627 50.3741 H 41 H -25.2979 -17.8985 52.2097 H 42 H -26.0238 -17.2227 50.7530 H 43 H -25.5240 -16.1471 52.0685 H 44 H -24.1452 -14.8426 50.2201 H 45 H -24.6089 -16.0524 49.0075 H 46 H -22.8977 -15.7204 49.3131 H 47 H -21.8064 -19.5224 54.1419 H 48 H -19.2111 -18.8197 54.7736 H 49 H -20.9528 -21.1463 55.1498 H 50 H -19.1745 -21.0686 55.2310 H 51 H -19.2523 -19.3357 58.2745 H 52 H -21.0411 -19.3130 58.3039 H 53 H -21.0474 -23.3063 56.4151 H 54 H -20.1972 -24.0216 57.7969 H 55 H -19.2600 -23.3140 56.4653 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 4 5 1 6 5 6 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 am 12 11 12 1 13 12 13 1 14 12 17 1 15 13 14 1 16 14 15 1 17 14 16 1 18 17 18 2 19 17 19 am 20 19 20 1 21 20 21 1 22 20 22 1 23 21 23 1 24 21 24 2 25 22 25 1 26 23 25 1 27 25 26 am 28 26 27 2 29 26 28 1 30 1 29 1 31 2 30 1 32 3 31 1 33 4 32 1 34 5 33 1 35 7 34 1 36 7 35 1 37 11 36 1 38 12 37 1 39 13 38 1 40 13 39 1 41 14 40 1 42 15 41 1 43 15 42 1 44 15 43 1 45 16 44 1 46 16 45 1 47 16 46 1 48 19 47 1 49 20 48 1 50 22 49 1 51 22 50 1 52 23 51 1 53 23 52 1 54 28 53 1 55 28 54 1 56 28 55 1 @PROPERTY_DATA Total_Score | 3.9378 Crash | -1.5473 Polar | 2.3866 FragIndex | 1 FragRMSD | 1.397 @MOLECULE BindingDB_19807 85 87 0 0 0 SMALL NO_CHARGES @ATOM 1 C -26.6785 -12.1427 54.8618 C 2 C -27.9802 -11.7196 55.1865 C 3 C -29.0272 -11.8749 54.2566 C 4 C -28.7693 -12.4812 53.0133 C 5 C -27.4717 -12.9108 52.6916 C 6 C -26.3991 -12.7177 53.5990 C 7 C -25.0053 -13.0816 53.2248 C 8 O -24.6350 -14.4143 53.6556 O 9 C -24.5382 -14.8617 54.9372 C 10 O -24.8237 -14.0155 55.9667 O 11 N -24.1711 -16.1259 55.2521 N 12 C -23.7906 -17.2238 54.3996 C 13 C -24.0005 -17.0398 52.8646 C 14 C -24.0340 -18.3619 52.0028 C 15 C -25.1270 -18.2771 50.9032 C 16 C -22.6633 -18.7066 51.3460 C 17 C -22.4248 -17.5754 54.7476 C 18 O -21.5832 -16.6764 54.8287 O 19 N -22.0936 -18.8293 55.0126 N 20 C -20.7959 -19.2987 55.4093 C 21 C -20.3427 -18.6777 56.6208 C 22 C -20.7856 -20.8004 55.7841 C 23 C -20.0796 -19.5886 57.6946 C 24 O -20.1295 -17.4761 56.7078 O 25 N -20.3693 -20.8822 57.1519 N 26 C -20.2639 -22.0199 57.8596 C 27 O -20.0239 -21.9396 59.0614 O 28 C -20.5261 -23.3761 57.3447 C 29 C -22.0099 -23.7956 57.5929 C 30 C -22.4909 -25.2821 55.5239 C 31 C -22.4773 -25.1981 57.0743 C 32 C -21.7142 -26.4151 57.6749 C 33 N -19.6760 -24.3362 57.9807 N 34 C -18.3905 -24.6142 57.6780 C 35 O -17.8582 -25.6777 58.3150 O 36 O -17.6556 -23.9175 56.7689 O 37 C -16.2859 -24.0918 56.3635 C 38 C -15.5181 -25.0056 57.2503 C 39 C -15.0857 -26.2739 56.7904 C 40 C -14.4613 -27.1827 57.6664 C 41 C -14.2451 -26.8295 59.0091 C 42 C -14.6455 -25.5621 59.4717 C 43 C -15.2699 -24.6568 58.5956 C 44 H -25.9342 -12.0128 55.5476 H 45 H -28.1683 -11.2907 56.0982 H 46 H -29.9725 -11.5655 54.4937 H 47 H -29.5364 -12.6136 52.3496 H 48 H -27.3067 -13.3554 51.7880 H 49 H -24.8964 -13.0691 52.1343 H 50 H -24.2903 -12.3501 53.6185 H 51 H -24.1468 -16.3130 56.2047 H 52 H -24.4646 -18.0324 54.7005 H 53 H -24.9481 -16.5101 52.7452 H 54 H -23.2243 -16.3845 52.4616 H 55 H -24.3037 -19.2039 52.6574 H 56 H -26.1124 -18.1861 51.3598 H 57 H -25.1278 -19.1703 50.2776 H 58 H -24.9521 -17.4059 50.2664 H 59 H -22.3386 -17.8893 50.7010 H 60 H -22.7428 -19.6123 50.7430 H 61 H -21.8972 -18.8823 52.0988 H 62 H -22.7778 -19.5038 54.8731 H 63 H -20.0659 -19.1209 54.6120 H 64 H -21.7780 -21.2469 55.6761 H 65 H -20.0824 -21.3397 55.1405 H 66 H -19.0289 -19.5206 57.9925 H 67 H -20.7226 -19.3558 58.5478 H 68 H -20.3429 -23.4155 56.2705 H 69 H -22.2011 -23.7537 58.6729 H 70 H -22.6594 -23.0466 57.1337 H 71 H -23.0588 -24.4483 55.1071 H 72 H -22.9680 -26.2087 55.2000 H 73 H -21.4783 -25.2550 55.1143 H 74 H -23.5163 -25.3058 57.3981 H 75 H -20.6918 -26.4658 57.2871 H 76 H -22.2277 -27.3492 57.4147 H 77 H -21.6709 -26.3437 58.7634 H 78 H -20.0597 -24.8436 58.7101 H 79 H -16.3028 -24.4479 55.3323 H 80 H -15.8084 -23.1139 56.3490 H 81 H -15.2709 -26.5692 55.8258 H 82 H -14.1793 -28.1070 57.3296 H 83 H -13.7837 -27.4853 59.6403 H 84 H -14.4870 -25.3066 60.4483 H 85 H -15.5624 -23.7433 58.9487 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 4 5 1 6 5 6 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 am 12 11 12 1 13 12 13 1 14 12 17 1 15 13 14 1 16 14 15 1 17 14 16 1 18 17 18 2 19 17 19 am 20 19 20 1 21 20 21 1 22 20 22 1 23 21 23 1 24 21 24 2 25 22 25 1 26 23 25 1 27 25 26 am 28 26 27 2 29 26 28 1 30 28 29 1 31 28 33 1 32 29 31 1 33 30 31 1 34 31 32 1 35 33 34 am 36 34 35 2 37 34 36 1 38 36 37 1 39 37 38 1 40 38 39 2 41 38 43 1 42 39 40 1 43 40 41 2 44 41 42 1 45 42 43 2 46 1 44 1 47 2 45 1 48 3 46 1 49 4 47 1 50 5 48 1 51 7 49 1 52 7 50 1 53 11 51 1 54 12 52 1 55 13 53 1 56 13 54 1 57 14 55 1 58 15 56 1 59 15 57 1 60 15 58 1 61 16 59 1 62 16 60 1 63 16 61 1 64 19 62 1 65 20 63 1 66 22 64 1 67 22 65 1 68 23 66 1 69 23 67 1 70 28 68 1 71 29 69 1 72 29 70 1 73 30 71 1 74 30 72 1 75 30 73 1 76 31 74 1 77 32 75 1 78 32 76 1 79 32 77 1 80 33 78 1 81 37 79 1 82 37 80 1 83 39 81 1 84 40 82 1 85 41 83 1 86 42 84 1 87 43 85 1 @PROPERTY_DATA Total_Score | 8.9477 Crash | -2.8931 Polar | 2.2240 FragIndex | 1 FragRMSD | 1.203 @MOLECULE BindingDB_19808 88 90 0 0 0 SMALL NO_CHARGES @ATOM 1 C -26.8013 -13.1061 53.4032 C 2 C -28.0112 -12.6704 52.8185 C 3 C -28.9267 -11.9142 53.5678 C 4 C -28.6362 -11.5824 54.9050 C 5 C -27.4266 -12.0058 55.4821 C 6 C -26.4977 -12.7864 54.7491 C 7 C -25.2276 -13.1930 55.4100 C 8 O -24.5865 -14.3819 54.9160 O 9 C -23.6312 -14.4409 53.9485 C 10 O -23.2545 -13.3242 53.2860 O 11 N -22.9734 -15.5735 53.6276 N 12 C -23.1185 -16.8832 54.2091 C 13 C -24.1828 -17.7190 53.4252 C 14 C -24.5177 -17.2723 51.9604 C 15 C -23.4082 -17.6700 50.9480 C 16 C -25.8947 -17.8461 51.5288 C 17 C -21.8165 -17.5358 54.3861 C 18 O -20.7930 -16.8589 54.3287 O 19 N -21.7284 -18.8156 54.7535 N 20 C -20.5419 -19.4780 55.2322 C 21 C -20.0917 -18.9120 56.4752 C 22 C -20.7375 -20.9695 55.6167 C 23 C -20.0269 -19.8313 57.5693 C 24 O -19.6740 -17.7609 56.5818 O 25 N -20.3624 -21.1043 56.9969 N 26 C -20.3197 -22.2550 57.6936 C 27 O -20.1105 -22.2057 58.9018 O 28 C -20.4403 -23.6264 57.1363 C 29 C -21.8525 -24.1945 57.5670 C 30 C -22.9308 -26.5579 57.7580 C 31 C -22.3418 -25.4810 56.8132 C 32 C -23.3405 -25.1628 55.6689 C 33 N -19.2326 -24.4282 57.4412 N 34 C -19.3102 -25.8177 57.8750 C 35 C -17.9786 -23.9255 57.2050 C 36 O -17.7925 -22.7785 56.5120 O 37 O -16.8814 -24.5034 57.7615 O 38 C -15.4969 -24.1523 57.7476 C 39 C -14.6677 -25.0757 58.5719 C 40 C -15.2160 -26.1533 59.3144 C 41 C -14.3930 -26.9876 60.1003 C 42 C -13.0094 -26.7631 60.1465 C 43 C -12.4472 -25.6992 59.4139 C 44 C -13.2681 -24.8637 58.6425 C 45 H -26.1466 -13.6534 52.8423 H 46 H -28.2235 -12.9048 51.8450 H 47 H -29.8090 -11.6089 53.1468 H 48 H -29.3028 -11.0330 55.4544 H 49 H -27.2276 -11.7465 56.4526 H 50 H -24.5375 -12.3434 55.3699 H 51 H -25.4249 -13.3923 56.4656 H 52 H -22.3443 -15.5022 52.8914 H 53 H -23.5000 -16.7611 55.2262 H 54 H -23.8944 -18.7771 53.4130 H 55 H -25.1159 -17.6559 54.0020 H 56 H -24.6186 -16.1824 51.9345 H 57 H -22.4903 -17.1232 51.1630 H 58 H -23.7098 -17.4246 49.9271 H 59 H -23.1948 -18.7396 50.9989 H 60 H -25.8964 -18.9357 51.5264 H 61 H -26.1498 -17.4993 50.5287 H 62 H -26.6811 -17.5093 52.2081 H 63 H -22.5229 -19.3633 54.6746 H 64 H -19.7449 -19.4012 54.4833 H 65 H -21.7785 -21.2778 55.4971 H 66 H -20.0986 -21.5870 54.9808 H 67 H -19.0114 -19.8454 57.9715 H 68 H -20.7354 -19.5345 58.3499 H 69 H -20.4822 -23.5763 56.0494 H 70 H -21.8394 -24.3692 58.6503 H 71 H -22.6222 -23.4256 57.4142 H 72 H -22.2028 -26.8339 58.5221 H 73 H -23.1667 -27.4597 57.1975 H 74 H -23.8496 -26.2025 58.2326 H 75 H -21.4849 -25.9629 56.3466 H 76 H -24.2738 -24.7725 56.0877 H 77 H -23.5610 -26.0636 55.0941 H 78 H -22.9121 -24.4220 54.9952 H 79 H -20.1228 -25.9894 58.5824 H 80 H -18.4166 -26.2059 58.3620 H 81 H -19.4825 -26.4387 56.9791 H 82 H -15.1354 -24.1545 56.7140 H 83 H -15.4008 -23.1423 58.1516 H 84 H -16.2214 -26.3427 59.2982 H 85 H -14.8022 -27.7604 60.6292 H 86 H -12.4100 -27.3683 60.7037 H 87 H -11.4389 -25.5366 59.4469 H 88 H -12.8432 -24.0898 58.1216 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 4 5 1 6 5 6 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 am 12 11 12 1 13 12 13 1 14 12 17 1 15 13 14 1 16 14 15 1 17 14 16 1 18 17 18 2 19 17 19 am 20 19 20 1 21 20 21 1 22 20 22 1 23 21 23 1 24 21 24 2 25 22 25 1 26 23 25 1 27 25 26 am 28 26 27 2 29 26 28 1 30 28 29 1 31 28 33 1 32 29 31 1 33 30 31 1 34 31 32 1 35 33 34 1 36 33 35 am 37 35 36 2 38 35 37 1 39 37 38 1 40 38 39 1 41 39 40 2 42 39 44 1 43 40 41 1 44 41 42 2 45 42 43 1 46 43 44 2 47 1 45 1 48 2 46 1 49 3 47 1 50 4 48 1 51 5 49 1 52 7 50 1 53 7 51 1 54 11 52 1 55 12 53 1 56 13 54 1 57 13 55 1 58 14 56 1 59 15 57 1 60 15 58 1 61 15 59 1 62 16 60 1 63 16 61 1 64 16 62 1 65 19 63 1 66 20 64 1 67 22 65 1 68 22 66 1 69 23 67 1 70 23 68 1 71 28 69 1 72 29 70 1 73 29 71 1 74 30 72 1 75 30 73 1 76 30 74 1 77 31 75 1 78 32 76 1 79 32 77 1 80 32 78 1 81 34 79 1 82 34 80 1 83 34 81 1 84 38 82 1 85 38 83 1 86 40 84 1 87 41 85 1 88 42 86 1 89 43 87 1 90 44 88 1 @PROPERTY_DATA Total_Score | 9.1802 Crash | -3.5487 Polar | 1.7569 FragIndex | 1 FragRMSD | 1.432 @MOLECULE BindingDB_19809 91 93 0 0 0 SMALL NO_CHARGES @ATOM 1 C -27.4320 -11.8998 55.4793 C 2 C -28.6776 -11.5711 54.9117 C 3 C -28.9698 -11.9558 53.5927 C 4 C -28.0128 -12.6566 52.8384 C 5 C -26.7666 -12.9832 53.4052 C 6 C -26.4614 -12.6164 54.7378 C 7 C -25.1527 -12.9287 55.3724 C 8 O -24.2529 -13.7258 54.5865 O 9 C -24.0633 -15.0797 54.5626 C 10 O -24.8126 -15.8320 55.4064 O 11 N -23.1480 -15.6324 53.7017 N 12 C -22.9718 -17.0833 53.5618 C 13 C -22.9174 -17.5703 52.0731 C 14 C -23.9648 -16.9205 51.1070 C 15 C -23.5045 -17.0253 49.6247 C 16 C -25.3928 -17.5102 51.2816 C 17 C -21.8008 -17.5698 54.3026 C 18 O -20.8511 -16.8206 54.4951 O 19 N -21.6919 -18.8491 54.6692 N 20 C -22.3429 -14.7080 52.9195 C 21 C -20.5871 -19.4274 55.3911 C 22 C -20.3961 -18.8583 56.6950 C 23 C -20.7636 -20.9318 55.7157 C 24 C -20.1688 -19.8222 57.7254 C 25 O -20.1779 -17.6629 56.8632 O 26 N -20.4066 -21.0869 57.0942 N 27 C -20.3107 -22.2609 57.7400 C 28 O -20.0602 -22.2508 58.9372 O 29 C -20.4400 -23.6145 57.1525 C 30 C -21.8553 -24.1690 57.5653 C 31 C -22.9604 -26.5126 57.7609 C 32 C -22.3461 -25.4524 56.8040 C 33 C -23.3374 -25.1262 55.6571 C 34 N -19.2410 -24.4320 57.4549 N 35 C -19.3392 -25.7942 57.9607 C 36 C -17.9824 -23.9455 57.1916 C 37 O -17.7816 -22.7901 56.5079 O 38 O -16.8785 -24.5801 57.6861 O 39 C -15.4905 -24.2321 57.6577 C 40 C -14.6757 -25.1195 58.5314 C 41 C -15.2351 -26.1774 59.2948 C 42 C -14.4263 -27.0005 60.0990 C 43 C -13.0385 -26.7683 60.1697 C 44 C -12.4663 -25.7186 59.4290 C 45 C -13.2784 -24.8973 58.6233 C 46 H -27.2383 -11.6117 56.4428 H 47 H -29.3690 -11.0561 55.4609 H 48 H -29.8757 -11.7240 53.1795 H 49 H -28.2198 -12.9238 51.8742 H 50 H -26.0873 -13.4860 52.8295 H 51 H -24.6399 -11.9839 55.5684 H 52 H -25.3150 -13.4095 56.3398 H 53 H -23.8288 -17.6022 53.9959 H 54 H -21.9174 -17.3777 51.6777 H 55 H -23.0556 -18.6552 52.0497 H 56 H -24.0280 -15.8510 51.3332 H 57 H -22.5191 -16.5708 49.4941 H 58 H -24.2057 -16.4963 48.9735 H 59 H -23.4512 -18.0697 49.3048 H 60 H -25.4028 -18.5792 51.0499 H 61 H -26.0963 -17.0085 50.6129 H 62 H -25.7495 -17.3709 52.3038 H 63 H -22.3933 -19.4600 54.3893 H 64 H -22.9860 -14.0903 52.2909 H 65 H -21.6282 -15.1938 52.2546 H 66 H -21.7732 -14.0511 53.5821 H 67 H -19.6655 -19.2979 54.8151 H 68 H -21.7940 -21.2537 55.5957 H 69 H -20.1257 -21.5165 55.0564 H 70 H -19.1366 -19.7338 58.0802 H 71 H -20.8580 -19.6517 58.5556 H 72 H -20.4696 -23.5448 56.0654 H 73 H -21.8459 -24.3458 58.6441 H 74 H -22.6082 -23.3896 57.4135 H 75 H -22.2407 -26.7901 58.5363 H 76 H -23.2041 -27.4157 57.2009 H 77 H -23.8670 -26.1308 58.2358 H 78 H -21.4922 -25.9435 56.3501 H 79 H -24.2656 -24.7111 56.0584 H 80 H -23.5730 -26.0299 55.0900 H 81 H -22.8877 -24.4051 54.9724 H 82 H -20.1233 -25.8986 58.7163 H 83 H -18.4285 -26.1786 58.4311 H 84 H -19.5436 -26.4533 57.1123 H 85 H -15.1359 -24.3108 56.6259 H 86 H -15.3646 -23.1973 57.9906 H 87 H -16.2413 -26.3663 59.2770 H 88 H -14.8419 -27.7638 60.6392 H 89 H -12.4516 -27.3682 60.7544 H 90 H -11.4593 -25.5538 59.4743 H 91 H -12.8415 -24.1382 58.0923 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 4 5 1 6 5 6 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 am 12 11 12 1 13 11 20 1 14 12 13 1 15 12 17 1 16 13 14 1 17 14 15 1 18 14 16 1 19 17 18 2 20 17 19 am 21 19 21 1 22 21 22 1 23 21 23 1 24 22 24 1 25 22 25 2 26 23 26 1 27 24 26 1 28 26 27 am 29 27 28 2 30 27 29 1 31 29 30 1 32 29 34 1 33 30 32 1 34 31 32 1 35 32 33 1 36 34 35 1 37 34 36 am 38 36 37 2 39 36 38 1 40 38 39 1 41 39 40 1 42 40 41 2 43 40 45 1 44 41 42 1 45 42 43 2 46 43 44 1 47 44 45 2 48 1 46 1 49 2 47 1 50 3 48 1 51 4 49 1 52 5 50 1 53 7 51 1 54 7 52 1 55 12 53 1 56 13 54 1 57 13 55 1 58 14 56 1 59 15 57 1 60 15 58 1 61 15 59 1 62 16 60 1 63 16 61 1 64 16 62 1 65 19 63 1 66 20 64 1 67 20 65 1 68 20 66 1 69 21 67 1 70 23 68 1 71 23 69 1 72 24 70 1 73 24 71 1 74 29 72 1 75 30 73 1 76 30 74 1 77 31 75 1 78 31 76 1 79 31 77 1 80 32 78 1 81 33 79 1 82 33 80 1 83 33 81 1 84 35 82 1 85 35 83 1 86 35 84 1 87 39 85 1 88 39 86 1 89 41 87 1 90 42 88 1 91 43 89 1 92 44 90 1 93 45 91 1 @PROPERTY_DATA Total_Score | 9.8101 Crash | -3.1916 Polar | 2.9228 FragIndex | 1 FragRMSD | 1.343 @MOLECULE BindingDB_19811 91 93 0 0 0 SMALL NO_CHARGES @ATOM 1 C -26.3016 -12.4950 55.1152 C 2 C -27.6606 -12.1913 54.8964 C 3 C -28.2392 -12.4014 53.6325 C 4 C -27.4547 -12.9095 52.5815 C 5 C -26.0878 -13.1869 52.7952 C 6 C -25.4925 -12.9959 54.0637 C 7 C -24.0636 -13.3294 54.2837 C 8 O -23.7704 -14.7100 54.0061 O 9 C -24.2686 -15.7973 54.6509 C 10 O -25.1258 -15.6550 55.6824 O 11 N -23.9912 -17.0725 54.2878 N 12 C -23.0670 -17.5501 53.2943 C 13 C -23.0813 -16.8553 51.8890 C 14 C -24.3579 -17.0582 51.0058 C 15 C -25.7036 -16.9138 51.7728 C 16 C -24.3130 -16.0939 49.7828 C 17 C -21.7381 -17.5654 53.8924 C 18 O -21.1170 -16.5101 54.0001 O 19 N -21.2183 -18.7109 54.3257 N 20 C -19.9377 -18.9044 54.9396 C 21 C -20.0670 -18.8561 56.3856 C 22 C -19.3153 -20.2455 54.4792 C 23 C -19.9622 -21.4667 55.1784 C 24 C -20.0411 -20.0361 57.2430 C 25 O -20.1955 -17.7575 56.9199 O 26 N -20.0203 -21.3639 56.6292 N 27 C -20.1326 -22.4586 57.4247 C 28 O -20.1119 -22.3078 58.6528 O 29 C -20.3146 -23.8720 57.0225 C 30 C -21.7686 -24.2968 57.4741 C 31 C -22.3436 -25.5830 56.7796 C 32 C -23.0270 -26.5597 57.7854 C 33 C -23.3336 -25.2415 55.6330 C 34 N -19.1568 -24.6906 57.4518 N 35 C -17.8784 -24.2408 57.2428 C 36 O -17.6182 -23.0956 56.5649 O 37 O -16.8000 -24.8872 57.7728 O 38 C -15.4197 -24.5126 57.7220 C 39 C -14.5517 -25.3531 58.5892 C 40 C -15.0582 -26.4128 59.3904 C 41 C -14.2041 -27.1584 60.2243 C 42 C -12.8334 -26.8568 60.2735 C 43 C -12.3098 -25.8224 59.4761 C 44 C -13.1657 -25.0790 58.6376 C 45 C -19.3062 -26.0505 57.9483 C 46 H -25.9052 -12.3506 56.0470 H 47 H -28.2307 -11.8215 55.6626 H 48 H -29.2287 -12.1864 53.4777 H 49 H -27.8724 -13.0626 51.6579 H 50 H -25.5306 -13.5468 52.0166 H 51 H -23.4709 -12.7310 53.5948 H 52 H -23.7362 -13.0899 55.3010 H 53 H -24.4520 -17.7603 54.7929 H 54 H -23.3674 -18.5883 53.1057 H 55 H -22.9013 -15.7864 51.9968 H 56 H -22.2347 -17.2428 51.3095 H 57 H -24.3251 -18.0798 50.6102 H 58 H -25.8080 -17.7128 52.5121 H 59 H -26.5452 -16.9925 51.0817 H 60 H -25.7635 -15.9497 52.2812 H 61 H -24.3436 -15.0515 50.1146 H 62 H -25.1659 -16.2686 49.1227 H 63 H -23.3983 -16.2518 49.2031 H 64 H -21.7612 -19.5087 54.2067 H 65 H -19.2455 -18.1190 54.6108 H 66 H -19.4131 -20.3453 53.3960 H 67 H -18.2484 -20.2381 54.7174 H 68 H -20.9772 -21.6168 54.7971 H 69 H -19.3576 -22.3113 54.8486 H 70 H -19.1701 -19.9405 57.8958 H 71 H -20.9367 -19.9722 57.8679 H 72 H -20.3433 -23.9638 55.9405 H 73 H -21.7815 -24.3996 58.5638 H 74 H -22.4605 -23.4663 57.2657 H 75 H -21.5261 -26.1399 56.3059 H 76 H -22.3294 -26.8568 58.5709 H 77 H -23.3453 -27.4680 57.2666 H 78 H -23.8950 -26.0828 58.2503 H 79 H -24.2361 -24.7687 56.0332 H 80 H -23.6193 -26.1474 55.0996 H 81 H -22.8606 -24.5608 54.9237 H 82 H -15.0727 -24.5834 56.6895 H 83 H -15.3303 -23.4753 58.0558 H 84 H -16.0466 -26.6618 59.3789 H 85 H -14.5878 -27.9147 60.7966 H 86 H -12.2139 -27.3925 60.8874 H 87 H -11.3098 -25.6087 59.5104 H 88 H -12.7622 -24.3294 58.0675 H 89 H -20.2144 -26.1793 58.5248 H 90 H -18.4970 -26.3682 58.6119 H 91 H -19.3278 -26.7421 57.1014 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 4 5 1 6 5 6 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 am 12 11 12 1 13 12 13 1 14 12 17 1 15 13 14 1 16 14 15 1 17 14 16 1 18 17 18 2 19 17 19 am 20 19 20 1 21 20 21 1 22 20 22 1 23 21 24 1 24 21 25 2 25 22 23 1 26 23 26 1 27 24 26 1 28 26 27 am 29 27 28 2 30 27 29 1 31 29 30 1 32 29 34 1 33 30 31 1 34 31 32 1 35 31 33 1 36 34 35 am 37 34 45 1 38 35 36 2 39 35 37 1 40 37 38 1 41 38 39 1 42 39 40 2 43 39 44 1 44 40 41 1 45 41 42 2 46 42 43 1 47 43 44 2 48 1 46 1 49 2 47 1 50 3 48 1 51 4 49 1 52 5 50 1 53 7 51 1 54 7 52 1 55 11 53 1 56 12 54 1 57 13 55 1 58 13 56 1 59 14 57 1 60 15 58 1 61 15 59 1 62 15 60 1 63 16 61 1 64 16 62 1 65 16 63 1 66 19 64 1 67 20 65 1 68 22 66 1 69 22 67 1 70 23 68 1 71 23 69 1 72 24 70 1 73 24 71 1 74 29 72 1 75 30 73 1 76 30 74 1 77 31 75 1 78 32 76 1 79 32 77 1 80 32 78 1 81 33 79 1 82 33 80 1 83 33 81 1 84 38 82 1 85 38 83 1 86 40 84 1 87 41 85 1 88 42 86 1 89 43 87 1 90 44 88 1 91 45 89 1 92 45 90 1 93 45 91 1 @PROPERTY_DATA Total_Score | 8.9361 Crash | -3.2288 Polar | 2.4740 FragIndex | 1 FragRMSD | 1.318 @MOLECULE BindingDB_50066648 86 88 0 0 0 SMALL NO_CHARGES @ATOM 1 N -21.2843 -18.7754 54.6559 N 2 C -20.6697 -19.7427 56.7641 C 3 C -19.5106 -19.4076 55.9819 C 4 C -20.5260 -22.1231 57.4739 C 5 N -20.9075 -21.1560 56.6436 N 6 C -18.6974 -24.9399 57.4716 C 7 C -24.3388 -15.9451 54.7345 C 8 C -20.6764 -23.5071 57.0406 C 9 N -19.8971 -24.4526 57.8057 N 10 C -19.8048 -18.7336 54.7523 C 11 C -21.7448 -18.8681 56.0648 C 12 N -24.1414 -17.2671 54.5131 N 13 C -23.3903 -17.8581 53.4424 C 14 C -21.8604 -17.7322 53.7548 C 15 O -18.3733 -19.7195 56.3044 O 16 O -19.9706 -21.8535 58.5390 O 17 O -18.1696 -25.9052 58.2635 O 18 O -24.9168 -15.6235 55.9052 O 19 O -17.9864 -24.4621 56.3928 O 20 O -23.9845 -14.9762 53.8447 O 21 C -22.1856 -23.9237 57.0220 C 22 N -14.3142 -26.1799 59.2195 N 23 C -23.9405 -17.4809 52.0038 C 24 C -16.6815 -24.8500 55.9399 C 25 C -24.1477 -13.5582 53.9946 C 26 C -15.7716 -25.2653 57.0405 C 27 C -25.5732 -13.1221 53.9439 C 28 C -22.6031 -25.3152 56.4190 C 29 C -14.9537 -24.9853 59.3118 C 30 C -14.3504 -26.9359 58.0953 C 31 C -23.0338 -16.7043 50.9800 C 32 C -15.6814 -24.4909 58.2299 C 33 C -15.0794 -26.4931 56.9811 C 34 C -26.3069 -13.2421 52.7443 C 35 C -26.2139 -12.5733 55.0824 C 36 C -21.6021 -25.9298 55.4006 C 37 C -22.9797 -26.3529 57.5090 C 38 C -22.3987 -17.6567 49.9180 C 39 C -23.7838 -15.5785 50.2360 C 40 C -27.5632 -12.1712 55.0169 C 41 C -27.6551 -12.8364 52.6776 C 42 C -28.2841 -12.3078 53.8160 C 43 H -21.5337 -19.6772 54.2390 H 44 H -20.5496 -19.4246 57.8060 H 45 H -21.2827 -21.4516 55.7953 H 46 H -20.3285 -23.5278 55.9997 H 47 H -20.2748 -24.7677 58.6450 H 48 H -19.3583 -19.2613 53.9091 H 49 H -19.4066 -17.7141 54.7916 H 50 H -21.7834 -17.8774 56.5328 H 51 H -22.7320 -19.3286 56.1188 H 52 H -24.5061 -17.8725 55.1795 H 53 H -23.6150 -18.9321 53.5402 H 54 H -21.6444 -16.7269 54.1431 H 55 H -21.3044 -17.8409 52.8324 H 56 H -22.5860 -23.8484 58.0400 H 57 H -22.7158 -23.1675 56.4360 H 58 H -24.2869 -18.3925 51.5168 H 59 H -24.8630 -16.8992 52.1504 H 60 H -16.7953 -25.6442 55.1920 H 61 H -16.2448 -23.9819 55.4310 H 62 H -23.6638 -13.2531 54.9284 H 63 H -23.5992 -13.0682 53.1850 H 64 H -23.5285 -25.1380 55.8506 H 65 H -14.9107 -24.4619 60.1863 H 66 H -13.8672 -27.8336 58.0737 H 67 H -22.2223 -16.2030 51.5175 H 68 H -16.1816 -23.5980 58.3102 H 69 H -15.1182 -27.0767 56.1415 H 70 H -25.8738 -13.5995 51.9010 H 71 H -25.7093 -12.4657 55.9630 H 72 H -21.2578 -25.1632 54.6995 H 73 H -22.0712 -26.7215 54.8348 H 74 H -20.7353 -26.3538 55.9087 H 75 H -22.1480 -26.5198 58.1930 H 76 H -23.2539 -27.3050 57.0600 H 77 H -23.8394 -25.9960 58.0835 H 78 H -21.9000 -18.5069 50.3799 H 79 H -21.6639 -17.1232 49.3121 H 80 H -23.1760 -18.0508 49.2556 H 81 H -24.6541 -15.9757 49.7055 H 82 H -23.1322 -15.0716 49.5225 H 83 H -24.1266 -14.8393 50.9437 H 84 H -28.0243 -11.7850 55.8441 H 85 H -28.1703 -12.9237 51.7979 H 86 H -29.2687 -12.0241 53.7722 H @BOND 1 1 10 1 2 1 11 1 3 1 14 1 4 2 3 1 5 2 5 1 6 2 11 1 7 3 10 1 8 3 15 2 9 4 5 am 10 4 8 1 11 4 16 2 12 6 9 am 13 6 17 2 14 6 19 1 15 7 12 am 16 7 18 2 17 7 20 1 18 8 9 1 19 8 21 1 20 12 13 1 21 13 14 1 22 13 23 1 23 19 24 1 24 20 25 1 25 21 28 1 26 22 29 2 27 22 30 1 28 23 31 1 29 24 26 1 30 25 27 1 31 26 32 2 32 26 33 1 33 27 34 2 34 27 35 1 35 28 36 1 36 28 37 1 37 29 32 1 38 30 33 2 39 31 38 1 40 31 39 1 41 34 41 1 42 35 40 2 43 40 42 1 44 41 42 2 45 1 43 1 46 2 44 1 47 5 45 1 48 8 46 1 49 9 47 1 50 10 48 1 51 10 49 1 52 11 50 1 53 11 51 1 54 12 52 1 55 13 53 1 56 14 54 1 57 14 55 1 58 21 56 1 59 21 57 1 60 23 58 1 61 23 59 1 62 24 60 1 63 24 61 1 64 25 62 1 65 25 63 1 66 28 64 1 67 29 65 1 68 30 66 1 69 31 67 1 70 32 68 1 71 33 69 1 72 34 70 1 73 35 71 1 74 36 72 1 75 36 73 1 76 36 74 1 77 37 75 1 78 37 76 1 79 37 77 1 80 38 78 1 81 38 79 1 82 38 80 1 83 39 81 1 84 39 82 1 85 39 83 1 86 40 84 1 87 41 85 1 88 42 86 1 @PROPERTY_DATA Total_Score | 8.2353 Crash | -1.6944 Polar | 3.9711 FragIndex | 1 FragRMSD | 1.487