@MOLECULE BindingDB_11428 67 70 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.6923 64.5269 7.2048 C 2 C 1.2359 63.4109 7.8374 C 3 C 0.1109 63.5065 8.6776 C 4 C -0.0906 65.7824 8.1242 C 5 C -0.5948 67.0726 8.0391 C 6 C 0.3091 67.7271 7.2145 C 7 N 2.6900 64.5248 6.3017 N 8 C 3.7976 63.7496 6.1988 C 9 C 4.4845 63.7726 4.9647 C 10 C 4.2759 62.8971 7.2256 C 11 C 5.3137 61.9775 6.9680 C 12 C 5.9311 61.9341 5.6953 C 13 C 5.5383 62.8794 4.7182 C 14 S 7.0824 60.6811 5.3177 S 15 O 7.6129 60.7763 3.8234 O 16 O 8.3386 60.9906 6.2427 O 17 N 6.5100 59.1092 5.5970 N 18 C 7.4805 58.0541 5.6418 C 19 C 5.1814 58.8045 5.1449 C 20 N 1.0202 65.6992 7.3583 N 21 N -0.5463 64.6969 8.7947 N 22 N 1.2652 66.8619 6.8260 N 23 C -1.8295 67.6216 8.6546 C 24 C -3.0811 66.8140 8.2210 C 25 C -1.7042 67.7191 10.1968 C 26 N -0.3139 62.4084 9.3591 N 27 C -1.3433 62.4192 10.3585 C 28 C -0.8378 63.1529 11.6402 C 29 C -1.7976 60.9676 10.6923 C 30 C -2.8067 60.9107 11.8720 C 31 C -2.2287 61.6153 13.1310 C 32 C -1.8534 63.0844 12.8039 C 33 N -3.1617 61.5850 14.2677 N 34 H 1.7267 62.5233 7.6971 H 35 H 0.2531 68.7070 6.9449 H 36 H 2.5813 65.1719 5.5787 H 37 H 4.1796 64.4142 4.2162 H 38 H 3.7775 62.9193 8.1361 H 39 H 5.5842 61.3143 7.6994 H 40 H 5.9777 62.8901 3.7949 H 41 H 7.8553 57.8543 4.6335 H 42 H 7.0402 57.1353 6.0383 H 43 H 8.3247 58.3117 6.2860 H 44 H 4.4695 59.5859 5.4159 H 45 H 4.8225 57.8762 5.5947 H 46 H 5.1746 58.6902 4.0584 H 47 H -1.9710 68.6407 8.2846 H 48 H -3.2059 66.8619 7.1355 H 49 H -3.9776 67.2238 8.6877 H 50 H -2.9978 65.7671 8.5201 H 51 H -1.6424 66.7260 10.6490 H 52 H -2.5708 68.2418 10.6106 H 53 H -0.8094 68.2834 10.4668 H 54 H 0.1654 61.5733 9.2093 H 55 H -2.2204 62.9446 9.9646 H 56 H 0.1041 62.6990 11.9634 H 57 H -0.6393 64.2056 11.4222 H 58 H -2.2556 60.5163 9.8079 H 59 H -0.9211 60.3709 10.9538 H 60 H -3.7453 61.3916 11.5822 H 61 H -3.0288 59.8654 12.1108 H 62 H -1.3320 61.0753 13.4503 H 63 H -1.4102 63.5578 13.6804 H 64 H -2.7529 63.6482 12.5425 H 65 H -3.9738 62.1752 14.0780 H 66 H -2.6721 61.9584 15.0879 H 67 H -3.4629 60.6223 14.4485 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 26 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 23 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 23 24 1 28 23 25 1 29 27 26 1 30 27 28 1 31 27 29 1 32 28 32 1 33 29 30 1 34 30 31 1 35 31 32 1 36 31 33 1 37 2 34 1 38 6 35 1 39 7 36 1 40 9 37 1 41 10 38 1 42 11 39 1 43 13 40 1 44 18 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 19 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 32 63 1 67 32 64 1 68 33 65 1 69 33 66 1 70 33 67 1 @PROPERTY_DATA Total_Score | 11.1699 Crash | -1.7518 Polar | 3.1148 FragIndex | 1 FragRMSD | 0.681 @MOLECULE BindingDB_11429 71 75 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.9510 64.4013 7.5079 C 2 C 1.5030 63.4193 8.3149 C 3 C 0.3193 63.5221 9.0277 C 4 C 0.0446 65.6745 8.1613 C 5 C -0.4999 66.9282 7.9261 C 6 C 0.4239 67.5268 7.0755 C 7 N 3.0159 64.3100 6.6802 N 8 C 3.9684 63.3662 6.3905 C 9 C 4.3063 62.1603 7.0677 C 10 C 4.7060 63.6516 5.2046 C 11 C 5.6582 62.7558 4.6807 C 12 C 5.8987 61.5293 5.3271 C 13 C 5.2331 61.2559 6.5375 C 14 S 6.9620 60.3376 4.6290 S 15 O 6.9771 60.5153 3.0450 O 16 O 8.4671 60.6503 5.0488 O 17 N 6.5686 58.7317 5.0154 N 18 C 7.6091 57.8387 5.4434 C 19 C 5.3261 58.2109 4.5228 C 20 N 1.2104 65.5471 7.4794 N 21 N -0.4161 64.6602 8.9270 N 22 N 1.4277 66.6569 6.8307 N 23 N -0.0951 62.4563 9.7474 N 24 C -1.3341 62.3451 10.4474 C 25 C -1.3161 63.1800 11.7619 C 26 C -1.6130 60.8469 10.7398 C 27 C -2.9337 60.6603 11.5260 C 28 C -2.9463 61.4983 12.8315 C 29 C -2.6326 62.9989 12.5592 C 30 N -4.2557 61.3591 13.4874 N 31 C -1.7810 67.4813 8.4551 C 32 C -3.0339 66.6523 8.0588 C 33 C -1.8193 67.5867 10.0037 C 34 C -3.2999 67.4173 10.3808 C 35 C -3.8241 66.3934 9.3631 C 36 H 2.0075 62.5964 8.4078 H 37 H 0.3419 68.4678 6.6870 H 38 H 3.0643 65.0561 6.0631 H 39 H 3.9220 61.8814 7.9628 H 40 H 4.5289 64.5085 4.6863 H 41 H 6.1497 62.9999 3.8137 H 42 H 5.4415 60.3900 7.0404 H 43 H 8.1776 57.5035 4.5729 H 44 H 7.1981 56.9617 5.9516 H 45 H 8.2872 58.3331 6.1422 H 46 H 4.5294 58.9528 4.6062 H 47 H 5.0148 57.3278 5.0840 H 48 H 5.4546 57.9327 3.4726 H 49 H 0.4744 61.6659 9.7174 H 50 H -2.1344 62.7188 9.7938 H 51 H -0.4706 62.8660 12.3888 H 52 H -1.1792 64.2373 11.5241 H 53 H -1.6898 60.2973 9.7928 H 54 H -0.7793 60.4179 11.3194 H 55 H -3.7764 60.9657 10.8890 H 56 H -3.0593 59.6058 11.7757 H 57 H -2.1883 61.1092 13.5189 H 58 H -2.5392 63.5240 13.5144 H 59 H -3.4606 63.4430 11.9924 H 60 H -5.0000 61.3951 12.7864 H 61 H -4.3883 62.1236 14.1439 H 62 H -4.2938 60.4677 13.9859 H 63 H -1.9160 68.4916 8.0552 H 64 H -3.6609 67.2137 7.3581 H 65 H -2.7762 65.6911 7.5965 H 66 H -1.2364 66.7873 10.4717 H 67 H -1.4310 68.5425 10.3594 H 68 H -3.4141 67.0642 11.4068 H 69 H -3.8252 68.3666 10.2595 H 70 H -4.9037 66.4974 9.2153 H 71 H -3.6180 65.3816 9.7248 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 23 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 31 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 24 23 1 28 24 25 1 29 24 26 1 30 25 29 1 31 26 27 1 32 27 28 1 33 28 29 1 34 28 30 1 35 31 32 1 36 31 33 1 37 32 35 1 38 33 34 1 39 34 35 1 40 2 36 1 41 6 37 1 42 7 38 1 43 9 39 1 44 10 40 1 45 11 41 1 46 13 42 1 47 18 43 1 48 18 44 1 49 18 45 1 50 19 46 1 51 19 47 1 52 19 48 1 53 23 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 29 58 1 63 29 59 1 64 30 60 1 65 30 61 1 66 30 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 34 68 1 73 34 69 1 74 35 70 1 75 35 71 1 @PROPERTY_DATA Total_Score | 11.5207 Crash | -1.8954 Polar | 3.0580 FragIndex | 1 FragRMSD | 0.669 @MOLECULE BindingDB_11430 59 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.6931 64.6940 7.2044 C 2 C 1.1876 63.6046 7.8316 C 3 C 0.0885 63.7086 8.6861 C 4 C -0.0439 65.9940 8.1581 C 5 C -0.4750 67.3075 8.1118 C 6 C 0.4242 67.9409 7.2605 C 7 N 2.7058 64.6429 6.3174 N 8 C 3.7725 63.8050 6.2388 C 9 C 4.4702 63.7792 5.0120 C 10 C 4.2295 62.9572 7.2824 C 11 C 5.2584 62.0299 7.0580 C 12 C 5.8830 61.9483 5.7938 C 13 C 5.5093 62.8590 4.7868 C 14 S 7.0411 60.6820 5.4573 S 15 O 7.5062 60.6869 3.9324 O 16 O 8.3272 61.0619 6.3132 O 17 N 6.4934 59.1252 5.8505 N 18 C 7.3718 58.2304 6.5493 C 19 C 5.0890 58.8376 5.7558 C 20 N 1.0405 65.8750 7.3553 N 21 N -0.5194 64.9180 8.8409 N 22 N 1.3188 67.0343 6.8264 N 23 N -0.3474 62.5977 9.3315 N 24 C -1.3926 62.5453 10.3103 C 25 C -0.8260 62.8758 11.7232 C 26 C -2.0674 61.1416 10.2915 C 27 C -3.1578 61.0247 11.3896 C 28 C -2.5829 61.3403 12.7971 C 29 C -1.9011 62.7348 12.8271 C 30 N -3.6431 61.2667 13.8152 N 31 C -1.4937 67.8238 8.7198 C 32 N -2.4008 68.2832 9.2593 N 33 H 1.5629 62.7035 7.6478 H 34 H 0.4212 68.9293 7.0109 H 35 H 2.6454 65.2906 5.5944 H 36 H 4.1823 64.3905 4.2436 H 37 H 3.8205 63.0120 8.2179 H 38 H 5.5327 61.3977 7.8119 H 39 H 5.9567 62.8386 3.8674 H 40 H 8.3733 58.2618 6.1192 H 41 H 7.0224 57.1981 6.4802 H 42 H 7.4306 58.5051 7.6044 H 43 H 4.6088 59.0465 6.7137 H 44 H 4.9248 57.7916 5.5019 H 45 H 4.6037 59.4395 4.9830 H 46 H 0.1181 61.7674 9.1428 H 47 H -2.1644 63.2815 10.0572 H 48 H 0.0109 62.2073 11.9488 H 49 H -0.4412 63.8998 11.7346 H 50 H -2.5264 60.9708 9.3132 H 51 H -1.3131 60.3627 10.4470 H 52 H -3.9726 61.7175 11.1591 H 53 H -3.5630 60.0112 11.3811 H 54 H -1.8380 60.5791 13.0513 H 55 H -1.4297 62.8871 13.7996 H 56 H -2.6593 63.5131 12.6970 H 57 H -4.2703 62.0705 13.7368 H 58 H -3.2138 61.2798 14.7444 H 59 H -4.1730 60.4026 13.6992 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 23 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 31 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 24 23 1 28 24 25 1 29 24 26 1 30 25 29 1 31 26 27 1 32 27 28 1 33 28 29 1 34 28 30 1 35 31 32 3 36 2 33 1 37 6 34 1 38 7 35 1 39 9 36 1 40 10 37 1 41 11 38 1 42 13 39 1 43 18 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 19 44 1 48 19 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 30 58 1 62 30 59 1 @PROPERTY_DATA Total_Score | 9.0651 Crash | -1.6750 Polar | 2.4288 FragIndex | 1 FragRMSD | 0.752 @MOLECULE BindingDB_11431 58 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.7251 64.5418 7.1399 C 2 C 1.2903 63.4434 7.8136 C 3 C 0.2013 63.5325 8.7013 C 4 C -0.0436 65.7862 8.1023 C 5 C -0.5373 67.0773 8.0341 C 6 C 0.3014 67.7325 7.1457 C 7 N 2.7300 64.5455 6.2494 N 8 C 3.8037 63.7375 6.1405 C 9 C 4.2586 62.8738 7.1688 C 10 C 4.5226 63.7850 4.9305 C 11 C 5.5652 62.8863 4.6826 C 12 C 5.9610 61.9584 5.6705 C 13 C 5.3121 61.9743 6.9334 C 14 S 7.1151 60.7136 5.2901 S 15 O 7.5643 60.7300 3.7667 O 16 O 8.4305 61.0638 6.1079 O 17 N 6.5462 59.1678 5.6775 N 18 C 5.1811 58.8398 5.3758 C 19 C 7.3230 58.3423 6.5525 C 20 N 1.0210 65.6953 7.2719 N 21 N -0.4582 64.7146 8.8213 N 22 N 1.2266 66.8547 6.7117 N 23 N -0.1500 62.4465 9.4301 N 24 C -1.1959 62.4042 10.4155 C 25 C -0.5951 62.4413 11.8513 C 26 C -2.0645 61.1305 10.2299 C 27 C -3.2150 61.0958 11.2734 C 28 C -2.6773 61.2047 12.7251 C 29 C -1.7189 62.4103 12.9212 C 30 N -3.7783 61.2901 13.6992 N 31 Cl -1.8866 67.7054 8.8178 Cl 32 H 1.7660 62.5605 7.6950 H 33 H 0.2156 68.6968 6.8382 H 34 H 2.6627 65.2322 5.5643 H 35 H 3.7711 62.8690 8.0795 H 36 H 4.2179 64.4089 4.1772 H 37 H 6.0357 62.9067 3.7783 H 38 H 5.5815 61.3116 7.6724 H 39 H 4.5544 58.9944 6.2575 H 40 H 5.1069 57.7957 5.0658 H 41 H 4.7820 59.4387 4.5636 H 42 H 8.3243 58.1946 6.1471 H 43 H 6.8728 57.3455 6.6756 H 44 H 7.4024 58.7973 7.5341 H 45 H 0.3706 61.6271 9.3023 H 46 H -1.8618 63.2701 10.3120 H 47 H 0.0673 61.5873 11.9980 H 48 H -0.0066 63.3565 11.9779 H 49 H -2.4820 61.1188 9.2214 H 50 H -1.4441 60.2390 10.3438 H 51 H -3.9073 61.9166 11.0721 H 52 H -3.7725 60.1694 11.1551 H 53 H -2.1294 60.2877 12.9508 H 54 H -1.2627 62.3569 13.9073 H 55 H -2.2880 63.3417 12.8679 H 56 H -4.2558 62.1817 13.6317 H 57 H -3.4000 61.1974 14.6450 H 58 H -4.4465 60.5382 13.5350 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 23 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 31 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 24 23 1 28 24 25 1 29 24 26 1 30 25 29 1 31 26 27 1 32 27 28 1 33 28 29 1 34 28 30 1 35 2 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 18 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1 @PROPERTY_DATA Total_Score | 9.3876 Crash | -1.5280 Polar | 3.0397 FragIndex | 1 FragRMSD | 0.553 @MOLECULE BindingDB_11432 58 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.7873 64.5219 7.0990 C 2 C 1.2913 63.4023 7.6878 C 3 C 0.1980 63.4664 8.5568 C 4 C 0.0890 65.7785 8.1661 C 5 C -0.3399 67.0936 8.2100 C 6 C 0.4973 67.7650 7.3369 C 7 N 2.8318 64.4996 6.2521 N 8 C 3.8843 63.6359 6.1954 C 9 C 4.6501 63.6639 5.0050 C 10 C 4.2876 62.7561 7.2293 C 11 C 5.3486 61.8458 7.0442 C 12 C 6.0452 61.8235 5.8080 C 13 C 5.7145 62.7604 4.8110 C 14 S 7.3186 60.6683 5.5273 S 15 O 7.5246 60.5010 3.9558 O 16 O 8.7202 61.3234 5.9281 O 17 N 7.2430 59.1164 6.2314 N 18 C 6.9847 58.9966 7.6392 C 19 C 6.9972 57.9830 5.3728 C 20 N 1.1365 65.6977 7.3089 N 21 N -0.3841 64.6784 8.7991 N 22 N 1.3728 66.8742 6.8020 N 23 N -0.2421 62.3153 9.1056 N 24 C -1.3693 62.0344 9.9590 C 25 C -2.0297 63.2161 10.7346 C 26 C -0.9494 60.9117 10.9520 C 27 C -2.1197 60.4416 11.8609 C 28 C -2.7612 61.6342 12.6206 C 29 C -3.1991 62.7444 11.6314 C 30 N -3.9230 61.1923 13.4017 N 31 Br -1.7385 67.7624 9.2444 Br 32 H 1.6709 62.5122 7.4681 H 33 H 0.4572 68.7660 7.1282 H 34 H 2.8281 65.2015 5.5768 H 35 H 4.4006 64.3109 4.2460 H 36 H 3.8314 62.7720 8.1463 H 37 H 5.6102 61.2453 7.8167 H 38 H 6.2334 62.7979 3.9284 H 39 H 7.3554 59.8607 8.1979 H 40 H 7.4930 58.1140 8.0416 H 41 H 5.9125 58.8951 7.8014 H 42 H 5.9761 58.0226 4.9614 H 43 H 7.1171 57.0387 5.9257 H 44 H 7.7193 57.9753 4.5512 H 45 H 0.2404 61.5184 8.8172 H 46 H -2.1264 61.6091 9.3011 H 47 H -1.2790 63.7208 11.3453 H 48 H -2.4521 63.9371 10.0376 H 49 H -0.5877 60.0463 10.3885 H 50 H -0.1285 61.2681 11.5870 H 51 H -2.8782 59.9447 11.2443 H 52 H -1.7391 59.7133 12.5825 H 53 H -2.0278 62.0519 13.3167 H 54 H -3.5853 63.6012 12.1841 H 55 H -4.0028 62.3680 10.9878 H 56 H -4.6279 60.8056 12.7724 H 57 H -4.3175 61.9996 13.8878 H 58 H -3.6404 60.4790 14.0812 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 23 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 31 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 24 23 1 28 24 25 1 29 24 26 1 30 25 29 1 31 26 27 1 32 27 28 1 33 28 29 1 34 28 30 1 35 2 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 18 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1 @PROPERTY_DATA Total_Score | 8.6348 Crash | -1.7484 Polar | 2.6705 FragIndex | 1 FragRMSD | 0.931 @MOLECULE BindingDB_11433 73 76 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.8047 64.4028 7.3093 C 2 C 1.3767 63.4199 8.1282 C 3 C 0.1891 63.5336 8.8456 C 4 C -0.0200 65.7215 8.0570 C 5 C -0.5134 67.0054 7.9029 C 6 C 0.3977 67.5936 7.0352 C 7 N 2.8492 64.2911 6.4778 N 8 C 3.7940 63.3407 6.1975 C 9 C 4.5812 63.6681 5.0673 C 10 C 4.0765 62.0935 6.8437 C 11 C 5.1380 61.2821 6.4029 C 12 C 5.9178 61.6434 5.2894 C 13 C 5.6186 62.8387 4.6164 C 14 S 7.1980 60.5947 4.7409 S 15 O 7.8391 61.1347 3.3870 O 16 O 8.3262 60.7250 5.8562 O 17 N 6.7852 58.9594 4.5845 N 18 C 5.4766 58.5303 4.9909 C 19 C 7.8544 58.0054 4.4763 C 20 N 1.1012 65.5696 7.3170 N 21 N -0.4922 64.7058 8.8132 N 22 N 1.3503 66.6957 6.7096 N 23 N -0.2568 62.4729 9.5580 N 24 C -1.3460 62.4960 10.4867 C 25 C -0.8905 63.2921 11.7402 C 26 C -1.7847 61.0393 10.8272 C 27 C -2.8000 60.9926 12.0028 C 28 C -2.2175 61.7045 13.2604 C 29 C -1.9047 63.1867 12.9014 C 30 C -1.7052 67.6123 8.5499 C 31 C -2.9952 66.8207 8.1904 C 32 C -1.5040 67.7267 10.0860 C 33 N -3.0651 61.6860 14.4781 N 34 C -3.5916 60.4057 14.9983 C 35 C -2.6235 59.2002 14.9172 C 36 H 1.9285 62.6361 8.2591 H 37 H 0.3656 68.5656 6.7135 H 38 H 2.9381 65.0676 5.9085 H 39 H 4.4062 64.5200 4.5294 H 40 H 3.5456 61.7150 7.6293 H 41 H 5.3177 60.3956 6.8887 H 42 H 6.1526 63.1188 3.7922 H 43 H 5.4479 58.4312 6.0799 H 44 H 5.2187 57.5675 4.5410 H 45 H 4.7109 59.2514 4.6867 H 46 H 8.6438 58.3664 3.8163 H 47 H 7.5015 57.0569 4.0693 H 48 H 8.2798 57.8211 5.4634 H 49 H 0.2672 61.6565 9.4997 H 50 H -2.2171 62.9995 10.0536 H 51 H 0.0721 62.9156 12.0879 H 52 H -0.7605 64.3494 11.4821 H 53 H -2.2355 60.5818 9.9404 H 54 H -0.9045 60.4438 11.0936 H 55 H -3.7360 61.4784 11.6991 H 56 H -3.0189 59.9455 12.2290 H 57 H -1.2809 61.2087 13.5337 H 58 H -1.4956 63.7041 13.7677 H 59 H -2.8273 63.6980 12.6173 H 60 H -1.8315 68.6284 8.1586 H 61 H -3.1422 66.8003 7.1082 H 62 H -3.8679 67.3004 8.6384 H 63 H -2.9427 65.7945 8.5562 H 64 H -1.4514 66.7373 10.5491 H 65 H -2.3314 68.2785 10.5387 H 66 H -0.5773 68.2624 10.3070 H 67 H -2.4998 62.1053 15.2154 H 68 H -3.8561 62.3061 14.3187 H 69 H -3.8362 60.5761 16.0491 H 70 H -4.5212 60.1639 14.4895 H 71 H -2.5728 58.8056 13.9002 H 72 H -2.9724 58.3978 15.5773 H 73 H -1.6184 59.5008 15.2247 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 23 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 30 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 24 23 1 28 24 25 1 29 24 26 1 30 25 29 1 31 26 27 1 32 27 28 1 33 28 29 1 34 28 33 1 35 30 31 1 36 30 32 1 37 33 34 1 38 34 35 1 39 2 36 1 40 6 37 1 41 7 38 1 42 9 39 1 43 10 40 1 44 11 41 1 45 13 42 1 46 18 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 23 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 26 54 1 58 27 55 1 59 27 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 31 62 1 66 31 63 1 67 32 64 1 68 32 65 1 69 32 66 1 70 33 67 1 71 33 68 1 72 34 69 1 73 34 70 1 74 35 71 1 75 35 72 1 76 35 73 1 @PROPERTY_DATA Total_Score | 10.6563 Crash | -3.2022 Polar | 4.3766 FragIndex | 1 FragRMSD | 0.858 @MOLECULE BindingDB_11434 79 82 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.8738 64.4521 7.1474 C 2 C 1.4512 63.3976 7.8799 C 3 C 0.3946 63.5103 8.7929 C 4 C 0.0612 65.7015 8.0508 C 5 C -0.5076 66.9630 7.8737 C 6 C 0.3461 67.5764 6.9676 C 7 N 2.8967 64.3963 6.2729 N 8 C 3.9122 63.5080 6.0418 C 9 C 4.3248 62.4193 6.8607 C 10 C 4.6318 63.7462 4.8520 C 11 C 5.6984 62.9160 4.4630 C 12 C 6.0676 61.8099 5.2567 C 13 C 5.3776 61.5817 6.4625 C 14 S 7.3623 60.7305 4.7930 S 15 O 7.9331 61.0478 3.3438 O 16 O 8.6073 61.0223 5.7440 O 17 N 6.9294 59.0889 4.8420 N 18 C 7.2055 58.3082 6.0107 C 19 C 5.8581 58.7056 3.9697 C 20 N 1.1425 65.5949 7.2395 N 21 N -0.3015 64.6694 8.8628 N 22 N 1.3186 66.7178 6.6036 N 23 N 0.1488 62.4523 9.5918 N 24 C -0.8410 62.3232 10.6171 C 25 C -0.1028 62.2217 11.9900 C 26 C -1.6726 61.0456 10.3044 C 27 C -2.6199 60.6677 11.4749 C 28 C -1.8017 60.4678 12.7908 C 29 C -1.0438 61.7877 13.1434 C 30 C -1.7319 67.5157 8.4946 C 31 C -2.9835 66.6741 8.1212 C 32 C -1.5778 67.6568 10.0324 C 33 N -2.6435 59.8344 13.8775 N 34 C -1.8784 59.0750 14.9300 C 35 C -1.1455 57.7976 14.4485 C 36 C -3.7557 60.6815 14.4587 C 37 C -3.4883 61.4541 15.7824 C 38 H 1.8719 62.5202 7.7415 H 39 H 0.2479 68.5281 6.6227 H 40 H 2.9522 65.1793 5.6931 H 41 H 3.9013 62.2259 7.7728 H 42 H 4.4021 64.5296 4.2341 H 43 H 6.2192 63.1328 3.5917 H 44 H 5.6515 60.8167 7.0674 H 45 H 8.2050 58.5082 6.4018 H 46 H 7.1608 57.2398 5.7802 H 47 H 6.4703 58.5177 6.7924 H 48 H 4.9039 59.0244 4.3971 H 49 H 5.8351 57.6211 3.8292 H 50 H 5.9675 59.1545 2.9790 H 51 H 0.7513 61.6891 9.4998 H 52 H -1.5273 63.1816 10.6561 H 53 H 0.7172 61.4948 11.9138 H 54 H 0.3351 63.1932 12.2305 H 55 H -2.2583 61.2056 9.3986 H 56 H -0.9952 60.2043 10.1195 H 57 H -3.3660 61.4559 11.5927 H 58 H -3.1376 59.7450 11.2104 H 59 H -1.0302 59.7416 12.5202 H 60 H -0.4451 61.6395 14.0416 H 61 H -1.7522 62.5970 13.3230 H 62 H -1.8956 68.5180 8.0882 H 63 H -3.1136 66.6504 7.0337 H 64 H -3.8787 67.1168 8.5614 H 65 H -2.8934 65.6451 8.4845 H 66 H -1.4644 66.6792 10.5059 H 67 H -2.4544 68.1474 10.4591 H 68 H -0.6990 68.2618 10.2666 H 69 H -3.1217 59.0910 13.3748 H 70 H -1.1495 59.7282 15.4203 H 71 H -2.5743 58.7186 15.6966 H 72 H -1.8006 57.2035 13.8085 H 73 H -0.8670 57.1866 15.3133 H 74 H -0.2282 58.0398 13.9035 H 75 H -4.1126 61.4036 13.7201 H 76 H -4.6058 60.0161 14.6359 H 77 H -3.7617 60.8426 16.6466 H 78 H -4.0904 62.3683 15.8220 H 79 H -2.4401 61.7319 15.8804 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 23 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 30 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 24 23 1 28 24 25 1 29 24 26 1 30 25 29 1 31 26 27 1 32 27 28 1 33 28 29 1 34 28 33 1 35 30 31 1 36 30 32 1 37 33 34 1 38 33 36 1 39 34 35 1 40 36 37 1 41 2 38 1 42 6 39 1 43 7 40 1 44 9 41 1 45 10 42 1 46 11 43 1 47 13 44 1 48 18 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 19 50 1 54 23 51 1 55 24 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 27 57 1 61 27 58 1 62 28 59 1 63 29 60 1 64 29 61 1 65 30 62 1 66 31 63 1 67 31 64 1 68 31 65 1 69 32 66 1 70 32 67 1 71 32 68 1 72 33 69 1 73 34 70 1 74 34 71 1 75 35 72 1 76 35 73 1 77 35 74 1 78 36 75 1 79 36 76 1 80 37 77 1 81 37 78 1 82 37 79 1 @PROPERTY_DATA Total_Score | 9.6433 Crash | -3.2726 Polar | 2.1340 FragIndex | 1 FragRMSD | 0.894 @MOLECULE BindingDB_11435 66 69 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.8345 64.5673 7.3178 C 2 C 1.3481 63.4459 7.9108 C 3 C 0.1690 63.4991 8.6224 C 4 C -0.0547 65.7546 8.0863 C 5 C -0.5933 67.0283 7.9804 C 6 C 0.3625 67.7210 7.2422 C 7 N 2.8730 64.5741 6.4560 N 8 C 3.9413 63.7475 6.3033 C 9 C 4.4778 63.6966 4.9938 C 10 C 4.5408 62.9583 7.3085 C 11 C 5.5694 62.0535 6.9943 C 12 C 6.0059 61.9152 5.6564 C 13 C 5.4852 62.7646 4.6675 C 14 S 7.1197 60.6509 5.2586 S 15 O 7.4921 60.6190 3.7085 O 16 O 8.4953 60.9629 5.9849 O 17 N 6.5145 59.1420 5.7261 N 18 C 7.2816 58.3313 6.6276 C 19 C 5.4131 58.5951 4.9760 C 20 N 1.1216 65.7224 7.4175 N 21 N -0.5287 64.6314 8.6853 N 22 N 1.3793 66.8957 6.9253 N 23 C -1.1392 62.3893 10.3308 C 24 C -0.3817 62.9081 11.5909 C 25 C -1.7018 60.9528 10.6032 C 26 C -2.6309 60.9384 11.8549 C 27 C -1.9144 61.5122 13.1139 C 28 C -1.3026 62.9096 12.8399 C 29 C -1.8846 67.5338 8.5058 C 30 C -3.0857 66.6477 8.0651 C 31 C -1.8404 67.7103 10.0435 C 32 N -2.8300 61.5932 14.2625 N 33 O -0.3025 62.3504 9.1512 O 34 H 1.7622 62.5469 7.7482 H 35 H 0.3055 68.7065 6.9807 H 36 H 2.8872 65.3366 5.8299 H 37 H 4.0865 64.2790 4.2407 H 38 H 4.2471 63.0565 8.2847 H 39 H 5.9534 61.4726 7.7369 H 40 H 5.7859 62.6847 3.6845 H 41 H 8.2333 58.0631 6.1665 H 42 H 6.7648 57.4055 6.8959 H 43 H 7.4672 58.8812 7.5480 H 44 H 4.6933 59.3737 4.6982 H 45 H 4.8679 57.8415 5.5570 H 46 H 5.7924 58.1230 4.0637 H 47 H -2.0058 63.0311 10.1364 H 48 H 0.4922 62.2846 11.7912 H 49 H -0.0372 63.9290 11.4189 H 50 H -2.2680 60.6189 9.7329 H 51 H -0.8776 60.2519 10.7571 H 52 H -3.5259 61.5305 11.6478 H 53 H -2.9492 59.9104 12.0485 H 54 H -1.1081 60.8224 13.3918 H 55 H -0.7133 63.2358 13.6994 H 56 H -2.1079 63.6409 12.6905 H 57 H -2.0579 68.5294 8.0834 H 58 H -3.1369 66.5892 6.9750 H 59 H -4.0320 67.0740 8.4213 H 60 H -3.0026 65.6378 8.4671 H 61 H -1.6735 66.7548 10.5494 H 62 H -2.7835 68.1327 10.4091 H 63 H -1.0366 68.3982 10.3275 H 64 H -3.5738 62.2718 14.0784 H 65 H -2.3016 61.9084 15.0788 H 66 H -3.2378 60.6708 14.4513 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 33 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 29 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 23 24 1 28 23 25 1 29 23 33 1 30 24 28 1 31 25 26 1 32 26 27 1 33 27 28 1 34 27 32 1 35 29 30 1 36 29 31 1 37 2 34 1 38 6 35 1 39 7 36 1 40 9 37 1 41 10 38 1 42 11 39 1 43 13 40 1 44 18 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 19 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 30 58 1 62 30 59 1 63 30 60 1 64 31 61 1 65 31 62 1 66 31 63 1 67 32 64 1 68 32 65 1 69 32 66 1 @PROPERTY_DATA Total_Score | 10.9795 Crash | -1.5133 Polar | 3.5978 FragIndex | 1 FragRMSD | 0.371 @MOLECULE BindingDB_11436 67 70 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.7918 64.5504 7.2668 C 2 C 1.4775 63.4605 8.0151 C 3 C 0.3862 63.4924 8.8932 C 4 C -0.0783 65.6845 8.1663 C 5 C -0.7081 66.9106 8.0152 C 6 C 0.0923 67.5801 7.0958 C 7 N 2.7599 64.5599 6.3328 N 8 C 3.8724 63.7903 6.2171 C 9 C 4.4295 63.0338 7.2764 C 10 C 4.4980 63.7424 4.9521 C 11 C 5.5433 62.8382 4.7020 C 12 C 6.0319 62.0108 5.7384 C 13 C 5.4882 62.1434 7.0353 C 14 S 7.2000 60.7602 5.3991 S 15 O 7.5103 60.7948 3.8386 O 16 O 8.5479 61.1012 6.1640 O 17 N 6.6912 59.2007 5.8286 N 18 C 5.7496 59.0500 6.9028 C 19 C 7.5578 58.1057 5.4917 C 20 N 1.0029 65.6474 7.3557 N 21 N -0.3925 64.6132 8.9390 N 22 N 1.1127 66.7833 6.7288 N 23 C -1.0067 62.2331 10.5399 C 24 C -0.5428 61.9080 11.9884 C 25 C -1.9123 61.0936 10.0001 C 26 C -3.1542 60.9010 10.9065 C 27 C -2.7474 60.6069 12.3738 C 28 C -1.7409 61.6420 12.9529 C 29 C -1.9608 67.4053 8.6448 C 30 C -3.1706 66.5112 8.2561 C 31 C -1.8105 67.5421 10.1818 C 32 N 0.1135 62.3971 9.6509 N 33 N -2.4282 62.8920 13.3250 N 34 H 2.0030 62.6157 7.9221 H 35 H -0.0588 68.5280 6.7509 H 36 H 2.6118 65.1796 5.5979 H 37 H 4.0290 63.1149 8.2217 H 38 H 4.1333 64.3048 4.1753 H 39 H 5.9183 62.7566 3.7529 H 40 H 5.8221 61.5600 7.8107 H 41 H 6.1964 59.4010 7.8405 H 42 H 5.4295 58.0107 7.0359 H 43 H 4.8455 59.6228 6.6966 H 44 H 7.9254 58.1956 4.4685 H 45 H 7.0458 57.1471 5.5574 H 46 H 8.4147 58.0942 6.1664 H 47 H -1.6085 63.1469 10.5816 H 48 H 0.0915 61.0184 11.9683 H 49 H 0.0576 62.7342 12.3764 H 50 H -2.2375 61.3322 8.9889 H 51 H -1.3545 60.1569 9.9596 H 52 H -3.7732 61.7992 10.8734 H 53 H -3.7551 60.0744 10.5209 H 54 H -3.6466 60.5722 12.9961 H 55 H -2.2943 59.6148 12.4126 H 56 H -1.3428 61.2316 13.8861 H 57 H -2.1696 68.4096 8.2564 H 58 H -3.2686 66.4621 7.1649 H 59 H -4.0931 66.9264 8.6594 H 60 H -3.0528 65.5011 8.6394 H 61 H -1.6061 66.5693 10.6440 H 62 H -2.7323 67.9395 10.6187 H 63 H -0.9974 68.2240 10.4245 H 64 H 0.7069 61.6337 9.5520 H 65 H -1.8213 63.4244 13.9515 H 66 H -3.3018 62.6783 13.8167 H 67 H -2.6381 63.4434 12.4930 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 32 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 29 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 23 24 1 28 23 25 1 29 23 32 1 30 24 28 1 31 25 26 1 32 26 27 1 33 27 28 1 34 28 33 1 35 29 30 1 36 29 31 1 37 2 34 1 38 6 35 1 39 7 36 1 40 9 37 1 41 10 38 1 42 11 39 1 43 13 40 1 44 18 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 19 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 29 57 1 61 30 58 1 62 30 59 1 63 30 60 1 64 31 61 1 65 31 62 1 66 31 63 1 67 32 64 1 68 33 65 1 69 33 66 1 70 33 67 1 @PROPERTY_DATA Total_Score | 11.1183 Crash | -1.5501 Polar | 2.0660 FragIndex | 1 FragRMSD | 0.632 @MOLECULE BindingDB_11437 59 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.8935 64.5620 7.6882 C 2 C 1.6178 63.6357 8.6459 C 3 C 0.5186 63.7751 9.4584 C 4 C -0.0253 65.7678 8.4081 C 5 C -0.6985 66.9366 8.0747 C 6 C 0.0820 67.4800 7.0588 C 7 N 2.8033 64.4577 6.6961 N 8 C 3.8786 63.6659 6.4282 C 9 C 4.3703 63.7268 5.1027 C 10 C 4.5437 62.8020 7.3263 C 11 C 5.5759 61.9505 6.8990 C 12 C 5.9924 61.9597 5.5542 C 13 C 5.4031 62.8774 4.6619 C 14 S 7.1565 60.7831 5.0100 S 15 O 7.5265 60.9459 3.4716 O 16 O 8.4802 61.0870 5.8388 O 17 N 6.6133 59.2085 5.3233 N 18 C 7.5854 58.1844 5.5796 C 19 C 5.3247 58.8391 4.8060 C 20 N 1.0622 65.6400 7.6116 N 21 N -0.2842 64.8229 9.3409 N 22 N 1.1260 66.6677 6.8136 N 23 C -0.5010 61.7337 10.0663 C 24 C -1.9655 61.7719 10.5978 C 25 C -2.7419 60.4900 10.1849 C 26 C -2.0016 67.4622 8.5632 C 27 C -3.1558 66.5191 8.1237 C 28 C -2.0409 67.7174 10.0992 C 29 O 0.2867 62.8881 10.4369 O 30 C -2.0162 61.9832 12.1355 C 31 H 2.1384 62.8058 8.7508 H 32 H -0.1171 68.3417 6.5512 H 33 H 2.6108 65.0598 5.9597 H 34 H 3.9375 64.3570 4.4218 H 35 H 4.3101 62.7900 8.3063 H 36 H 6.0100 61.3145 7.5741 H 37 H 5.6949 62.9131 3.6817 H 38 H 8.1044 57.9303 4.6529 H 39 H 7.1187 57.2791 5.9755 H 40 H 8.3183 58.5147 6.3164 H 41 H 4.5883 59.6304 4.9607 H 42 H 4.9425 57.9444 5.3006 H 43 H 5.4006 58.6397 3.7356 H 44 H 0.0015 60.8674 10.5034 H 45 H -0.4970 61.5857 8.9800 H 46 H -2.4725 62.6217 10.1325 H 47 H -2.7775 60.4041 9.0962 H 48 H -3.7684 60.5302 10.5561 H 49 H -2.2606 59.5962 10.5905 H 50 H -2.1671 68.4368 8.0839 H 51 H -3.2231 66.4909 7.0318 H 52 H -4.1085 66.8752 8.5136 H 53 H -2.9944 65.5001 8.4908 H 54 H -2.0615 66.7731 10.6516 H 55 H -2.9345 68.2846 10.3603 H 56 H -1.1689 68.2955 10.4093 H 57 H -1.5140 61.1640 12.6548 H 58 H -3.0518 62.0320 12.4788 H 59 H -1.5279 62.9209 12.4091 H @BOND 1 1 2 2 2 1 7 1 3 1 20 1 4 2 3 1 5 3 21 2 6 3 29 1 7 4 5 2 8 4 20 1 9 4 21 1 10 5 6 1 11 5 26 1 12 6 22 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 15 2 22 14 16 2 23 14 17 1 24 17 18 1 25 17 19 1 26 20 22 1 27 23 24 1 28 23 29 1 29 24 25 1 30 24 30 1 31 26 27 1 32 26 28 1 33 2 31 1 34 6 32 1 35 7 33 1 36 9 34 1 37 10 35 1 38 11 36 1 39 13 37 1 40 18 38 1 41 18 39 1 42 18 40 1 43 19 41 1 44 19 42 1 45 19 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 25 47 1 50 25 48 1 51 25 49 1 52 26 50 1 53 27 51 1 54 27 52 1 55 27 53 1 56 28 54 1 57 28 55 1 58 28 56 1 59 30 57 1 60 30 58 1 61 30 59 1 @PROPERTY_DATA Total_Score | 8.5309 Crash | -1.3568 Polar | 0.6994 FragIndex | 1 FragRMSD | 0.299 @MOLECULE BindingDB_11439 58 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.9358 64.3612 7.4970 C 2 C 1.4490 63.3744 8.2917 C 3 C 0.2635 63.5399 9.0179 C 4 C 0.0820 65.7039 8.1481 C 5 C -0.4054 66.9705 7.8928 C 6 C 0.5293 67.5356 7.0425 C 7 N 2.9858 64.2750 6.6496 N 8 C 3.9418 63.3568 6.3227 C 9 C 4.2818 62.1565 6.9913 C 10 C 4.6771 63.6658 5.1530 C 11 C 5.6456 62.7908 4.6154 C 12 C 5.9492 61.5835 5.2900 C 13 C 5.2704 61.2949 6.4907 C 14 O 7.5622 60.4637 3.2226 O 15 O 8.4350 60.7725 5.5803 O 16 N 1.2347 65.5311 7.4610 N 17 N -0.4151 64.7150 8.9256 N 18 N 1.4963 66.6303 6.8059 N 19 S 7.1273 60.4063 4.7530 S 20 N 6.6457 58.8241 5.1340 N 21 C 5.3793 58.3789 4.6245 C 22 C 7.6474 57.8527 5.4688 C 23 Cl 6.3867 63.2515 3.1588 Cl 24 Br -1.9769 67.7283 8.5323 Br 25 N -0.1855 62.5151 9.7847 N 26 C -1.4098 62.4730 10.5289 C 27 C -3.5040 61.0815 11.0007 C 28 C -3.2663 61.2214 12.5311 C 29 C -2.4267 62.4832 12.8784 C 30 C -1.1168 62.5682 12.0515 C 31 C -2.1751 61.1598 10.2035 C 32 N -4.5500 61.2665 13.2521 N 33 H 1.8780 62.4981 8.3436 H 34 H 0.4914 68.4785 6.6575 H 35 H 3.0646 65.0625 6.0874 H 36 H 3.8617 61.8863 7.8694 H 37 H 4.4978 64.5522 4.6730 H 38 H 5.4857 60.4440 7.0171 H 39 H 4.6374 59.1807 4.6147 H 40 H 4.9767 57.5730 5.2403 H 41 H 5.5021 58.0104 3.6036 H 42 H 8.1960 57.5672 4.5707 H 43 H 7.2026 56.9560 5.9031 H 44 H 8.3514 58.2468 6.2013 H 45 H 0.3715 61.7213 9.8225 H 46 H -2.0594 63.3119 10.2584 H 47 H -3.9898 60.1243 10.7930 H 48 H -4.1724 61.8766 10.6581 H 49 H -2.7276 60.3343 12.8771 H 50 H -3.0224 63.3810 12.6886 H 51 H -2.1767 62.4667 13.9415 H 52 H -0.4448 61.7589 12.3529 H 53 H -0.6183 63.5169 12.2705 H 54 H -2.3930 61.1159 9.1336 H 55 H -1.5548 60.2930 10.4500 H 56 H -4.6947 62.1920 13.6511 H 57 H -4.5451 60.5769 14.0058 H 58 H -5.3156 61.0654 12.6087 H @BOND 1 1 2 2 2 1 7 1 3 1 16 1 4 2 3 1 5 3 17 2 6 3 25 1 7 4 5 2 8 4 16 1 9 4 17 1 10 5 6 1 11 5 24 1 12 6 18 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 11 23 1 20 12 13 1 21 12 19 1 22 14 19 2 23 15 19 2 24 16 18 1 25 19 20 1 26 20 21 1 27 20 22 1 28 26 25 1 29 26 30 1 30 26 31 1 31 27 28 1 32 27 31 1 33 28 29 1 34 28 32 1 35 29 30 1 36 2 33 1 37 6 34 1 38 7 35 1 39 9 36 1 40 10 37 1 41 13 38 1 42 21 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 22 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 29 50 1 54 29 51 1 55 30 52 1 56 30 53 1 57 31 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 32 58 1 @PROPERTY_DATA Total_Score | 9.0082 Crash | -2.3833 Polar | 3.4352 FragIndex | 1 FragRMSD | 0.630 @MOLECULE BindingDB_11441 60 64 0 0 0 SMALL NO_CHARGES @ATOM 1 C 2.2970 64.7022 7.8697 C 2 C 1.9636 63.6905 8.7276 C 3 C 0.7009 63.6677 9.3445 C 4 C 0.1025 65.5826 8.1313 C 5 C -0.6400 66.6525 7.6802 C 6 C 0.2331 67.3283 6.8439 C 7 N 3.5109 64.8770 7.3242 N 8 C 4.1912 63.9057 6.6584 C 9 C 5.0621 63.0146 7.3042 C 10 C 4.2115 63.9582 5.2454 C 11 C 4.9870 63.0578 4.4985 C 12 C 5.8317 62.1246 5.1467 C 13 C 5.8741 62.1364 6.5584 C 14 O 8.1254 60.5782 4.9229 O 15 O 5.8882 59.6923 4.0207 O 16 N 1.3371 65.6269 7.5775 N 17 N -0.2173 64.6166 9.0162 N 18 N 1.4178 66.6783 6.8054 N 19 S 6.7783 61.0016 4.1940 S 20 N 0.4149 62.7541 10.3053 N 21 C -0.8398 62.6647 11.0074 C 22 C -3.1321 61.5252 10.9878 C 23 C -2.9824 61.1527 12.4850 C 24 C -2.0079 62.1065 13.2239 C 25 C -0.6450 62.2482 12.4839 C 26 C -1.7579 61.6377 10.2810 C 27 N -4.3055 61.1476 13.1328 N 28 C 7.1335 61.6414 2.6132 C 29 C 6.1909 61.5366 1.5643 C 30 C 6.4306 62.1653 0.3248 C 31 C 7.6280 62.8725 0.1167 C 32 C 8.5900 62.9457 1.1448 C 33 C 8.3395 62.3435 2.3926 C 34 Br -2.4010 67.0932 8.0853 Br 35 H 2.6365 63.0048 8.9702 H 36 H 0.0092 68.1878 6.3434 H 37 H 3.5970 65.7500 6.8912 H 38 H 5.1709 63.0748 8.3181 H 39 H 3.5802 64.5781 4.7292 H 40 H 4.8994 63.0948 3.4807 H 41 H 6.5064 61.4891 7.0423 H 42 H 1.1251 62.1218 10.5595 H 43 H -1.3536 63.6436 11.0391 H 44 H -3.7423 60.7688 10.4817 H 45 H -3.6526 62.4834 10.9041 H 46 H -2.5971 60.1310 12.5485 H 47 H -2.4690 63.0936 13.3066 H 48 H -1.8381 61.7321 14.2344 H 49 H -0.0959 61.2949 12.5281 H 50 H -0.0415 63.0036 13.0056 H 51 H -1.9111 61.9452 9.2387 H 52 H -1.2578 60.6545 10.2758 H 53 H -4.5882 62.0895 13.4255 H 54 H -4.2927 60.5343 13.9561 H 55 H -4.9998 60.7927 12.4659 H 56 H 5.3012 61.0504 1.7017 H 57 H 5.7303 62.1111 -0.4212 H 58 H 7.8043 63.3303 -0.7832 H 59 H 9.4686 63.4532 0.9888 H 60 H 9.0435 62.4233 3.1304 H @BOND 1 1 2 2 2 1 7 1 3 1 16 1 4 2 3 1 5 3 17 2 6 3 20 1 7 4 5 2 8 4 16 1 9 4 17 1 10 5 6 1 11 5 34 1 12 6 18 2 13 7 8 1 14 8 9 1 15 8 10 2 16 9 13 2 17 10 11 1 18 11 12 2 19 12 13 1 20 12 19 1 21 14 19 2 22 15 19 2 23 16 18 1 24 19 28 1 25 21 20 1 26 21 25 1 27 21 26 1 28 22 23 1 29 22 26 1 30 23 24 1 31 23 27 1 32 24 25 1 33 28 29 2 34 28 33 1 35 29 30 1 36 30 31 2 37 31 32 1 38 32 33 2 39 2 35 1 40 6 36 1 41 7 37 1 42 9 38 1 43 10 39 1 44 11 40 1 45 13 41 1 46 20 42 1 47 21 43 1 48 22 44 1 49 22 45 1 50 23 46 1 51 24 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 27 55 1 60 29 56 1 61 30 57 1 62 31 58 1 63 32 59 1 64 33 60 1 @PROPERTY_DATA Total_Score | 9.9430 Crash | -2.1920 Polar | 3.7904 FragIndex | 1 FragRMSD | 0.684 @MOLECULE BindingDB_11449 48 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C 5.6179 62.8219 4.6740 C 2 C 4.5401 63.6622 5.0113 C 3 C 3.8891 63.5547 6.2615 C 4 C 4.4025 62.6272 7.2025 C 5 C 5.4756 61.7798 6.8651 C 6 C 6.0755 61.8563 5.5941 C 7 N 2.8270 64.3907 6.4304 N 8 C 1.8626 64.4943 7.3564 C 9 C 1.3782 63.4627 8.0951 C 10 C 0.2654 63.6413 8.9250 C 11 C 0.1543 65.8832 8.2444 C 12 C 0.5542 67.7129 7.2547 C 13 N -0.3334 64.8633 8.9870 N 14 N 1.2156 65.6862 7.4363 N 15 N 1.4544 66.8109 6.8230 N 16 N -0.2738 67.1459 8.1405 N 17 N 7.1005 59.2296 5.7996 N 18 S 7.3535 60.7592 5.1569 S 19 O 7.6303 60.6670 3.5932 O 20 O 8.6904 61.3079 5.8204 O 21 C -1.4556 62.5506 10.3475 C 22 C -3.4683 61.0886 10.9916 C 23 C -3.2666 61.4554 12.4835 C 24 C -2.5519 62.8295 12.6491 C 25 C -1.2255 62.8780 11.8547 C 26 C -2.1456 61.1625 10.1858 C 27 N -0.2346 62.5732 9.5985 N 28 H 6.0366 62.9092 3.7457 H 29 H 4.2006 64.3250 4.3071 H 30 H 4.0199 62.5533 8.1398 H 31 H 5.8022 61.0915 7.5474 H 32 H 2.7584 65.0485 5.7244 H 33 H 1.7395 62.5470 7.9945 H 34 H 0.5007 68.6846 6.9472 H 35 H 7.8269 58.7573 6.2411 H 36 H 6.2280 58.8121 5.7172 H 37 H -2.1345 63.3003 9.9223 H 38 H -3.8711 60.0697 10.9321 H 39 H -4.2070 61.7640 10.5444 H 40 H -4.2387 61.4935 12.9804 H 41 H -2.6633 60.6822 12.9719 H 42 H -3.2175 63.6245 12.2965 H 43 H -2.3520 62.9984 13.7132 H 44 H -0.5117 62.1660 12.2857 H 45 H -0.8020 63.8809 11.9551 H 46 H -2.3669 60.9837 9.1263 H 47 H -1.4665 60.3705 10.5285 H 48 H 0.2234 61.7257 9.4628 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 18 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 27 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 am 22 18 19 2 23 18 20 2 24 21 25 1 25 21 26 1 26 21 27 1 27 22 23 1 28 22 26 1 29 23 24 1 30 24 25 1 31 1 28 1 32 2 29 1 33 4 30 1 34 5 31 1 35 7 32 1 36 9 33 1 37 12 34 1 38 17 35 1 39 17 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 27 48 1 @PROPERTY_DATA Total_Score | 7.3216 Crash | -0.9876 Polar | 1.2088 FragIndex | 1 FragRMSD | 0.509 @MOLECULE BindingDB_11452 51 54 0 0 0 SMALL NO_CHARGES @ATOM 1 C 5.3427 61.7444 7.0076 C 2 C 4.2595 62.6175 7.2247 C 3 C 3.8465 63.5304 6.2259 C 4 C 4.6063 63.5965 5.0366 C 5 C 5.6889 62.7278 4.8141 C 6 C 6.0494 61.7751 5.7882 C 7 N 2.7928 64.3831 6.3178 N 8 C 1.7805 64.4607 7.1990 C 9 C 1.2334 63.3894 7.8247 C 10 C 0.1674 63.5605 8.7234 C 11 C 0.1563 65.8540 8.2114 C 12 C 0.6649 67.7323 7.3806 C 13 N -0.3615 64.8053 8.8939 N 14 N 1.1971 65.6711 7.3762 N 15 N 1.5054 66.8228 6.8606 N 16 N -0.1897 67.1473 8.2312 N 17 N 7.2962 60.0526 3.9097 N 18 S 7.3521 60.6623 5.4745 S 19 O 8.7746 61.3338 5.7079 O 20 O 7.2395 59.4088 6.4412 O 21 N -0.3003 62.4894 9.4168 N 22 C -1.3352 62.4992 10.4171 C 23 C -0.8791 63.2560 11.7033 C 24 C -1.9510 63.1864 12.8207 C 25 C -2.2924 61.7131 13.1643 C 26 C -2.7978 60.9693 11.9034 C 27 C -1.7476 61.0380 10.7582 C 28 N -3.2611 61.6533 14.2683 N 29 H 5.6109 61.0919 7.7448 H 30 H 3.7890 62.5901 8.1346 H 31 H 4.3498 64.2600 4.2973 H 32 H 6.1987 62.7899 3.9305 H 33 H 2.7923 65.0765 5.6358 H 34 H 1.5627 62.4718 7.6316 H 35 H 0.6817 68.7292 7.1674 H 36 H 7.5825 59.1406 3.7377 H 37 H 7.0905 60.6471 3.1686 H 38 H 0.1115 61.6293 9.2257 H 39 H -2.2149 63.0053 10.0101 H 40 H 0.0565 62.8254 12.0729 H 41 H -0.6943 64.3071 11.4728 H 42 H -1.5758 63.7068 13.7076 H 43 H -2.8567 63.7054 12.4915 H 44 H -1.3813 61.2183 13.5223 H 45 H -2.9952 59.9179 12.1472 H 46 H -3.7391 61.4130 11.5611 H 47 H -2.1639 60.5631 9.8658 H 48 H -0.8619 60.4656 11.0577 H 49 H -2.7924 61.9836 15.1179 H 50 H -3.5841 60.6923 14.4026 H 51 H -4.0596 62.2597 14.0766 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 18 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 21 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 am 22 18 19 2 23 18 20 2 24 22 21 1 25 22 23 1 26 22 27 1 27 23 24 1 28 24 25 1 29 25 26 1 30 25 28 1 31 26 27 1 32 1 29 1 33 2 30 1 34 4 31 1 35 5 32 1 36 7 33 1 37 9 34 1 38 12 35 1 39 17 36 1 40 17 37 1 41 21 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 28 51 1 @PROPERTY_DATA Total_Score | 8.3267 Crash | -0.9209 Polar | 3.1936 FragIndex | 1 FragRMSD | 1.020 @MOLECULE BindingDB_11453 57 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C 5.5647 62.9029 4.7552 C 2 C 4.4877 63.7791 4.9568 C 3 C 3.7506 63.7642 6.1607 C 4 C 4.1961 62.9259 7.2161 C 5 C 5.2813 62.0529 7.0212 C 6 C 5.9352 61.9896 5.7699 C 7 N 2.6658 64.5721 6.2385 N 8 C 1.6826 64.6128 7.1510 C 9 C 1.1759 63.5138 7.7645 C 10 C 0.1146 63.6476 8.6783 C 11 C 0.0781 65.9622 8.2585 C 12 C 0.5717 67.8757 7.4856 C 13 N -0.4138 64.8861 8.9113 N 14 N 1.0921 65.8091 7.3843 N 15 N 1.3937 66.9801 6.9092 N 16 N -0.2641 67.2560 8.3341 N 17 S 7.1663 60.7877 5.4794 S 18 O 7.8152 61.0817 4.0550 O 19 O 8.3230 60.9969 6.5520 O 20 N -0.3617 62.5421 9.3041 N 21 C -1.4105 62.5079 10.2831 C 22 C -0.9159 63.0921 11.6400 C 23 C -1.9858 62.9624 12.7592 C 24 C -2.4545 61.4929 12.9294 C 25 C -2.9760 60.9234 11.5843 C 26 C -1.9044 61.0434 10.4621 C 27 N -3.4763 61.4012 13.9852 N 28 N 6.5971 59.1854 5.5448 N 29 C 7.5620 58.1288 5.3773 C 30 C 5.3797 58.9174 6.2729 C 31 H 6.0589 62.9199 3.8547 H 32 H 4.2091 64.4013 4.1877 H 33 H 3.7005 62.9506 8.1222 H 34 H 5.5790 61.4479 7.7894 H 35 H 2.6126 65.2450 5.5395 H 36 H 1.5658 62.6048 7.5688 H 37 H 0.5888 68.8827 7.3276 H 38 H 0.0344 61.6912 9.0461 H 39 H -2.2611 63.1069 9.9307 H 40 H -0.0061 62.5706 11.9546 H 41 H -0.6705 64.1521 11.5235 H 42 H -1.5643 63.3193 13.6952 H 43 H -2.8446 63.5923 12.5139 H 44 H -1.6055 60.8836 13.2559 H 45 H -3.2284 59.8670 11.7084 H 46 H -3.8784 61.4519 11.2742 H 47 H -2.3301 60.6906 9.5211 H 48 H -1.0526 60.3972 10.7084 H 49 H -3.0277 61.5528 14.8906 H 50 H -3.9084 60.4752 13.9739 H 51 H -4.1927 62.1223 13.8602 H 52 H 8.1947 58.3228 4.5024 H 53 H 7.0675 57.1659 5.2056 H 54 H 8.1974 58.0486 6.2688 H 55 H 5.5187 59.1439 7.3395 H 56 H 5.0619 57.8745 6.1741 H 57 H 4.5574 59.5254 5.8763 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 17 1 9 7 8 1 10 8 9 2 11 8 14 1 12 9 10 1 13 10 13 2 14 10 20 1 15 11 13 1 16 11 14 1 17 11 16 2 18 12 15 2 19 12 16 1 20 14 15 1 21 17 18 2 22 17 19 2 23 17 28 1 24 21 20 1 25 21 22 1 26 21 26 1 27 22 23 1 28 23 24 1 29 24 25 1 30 24 27 1 31 25 26 1 32 28 29 1 33 28 30 1 34 1 31 1 35 2 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 9 36 1 40 12 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 55 29 52 1 56 29 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 30 57 1 @PROPERTY_DATA Total_Score | 8.2201 Crash | -1.6203 Polar | 2.4561 FragIndex | 1 FragRMSD | 0.716