@MOLECULE BindingDB_5530 45 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.4298 45.4782 51.4234 C 2 C 8.0695 43.7741 49.8520 C 3 N 9.3809 44.1415 49.9494 N 4 N 7.1309 44.4474 50.5803 N 5 C 8.7873 45.8256 51.5425 C 6 C 9.7416 45.1461 50.7852 C 7 C 10.7279 46.6313 52.0221 C 8 N 9.4176 46.7379 52.3074 N 9 N 10.9335 45.6783 51.0995 N 10 O 6.4930 46.1341 52.1854 O 11 N 7.7413 42.7575 49.0163 N 12 C 5.1540 46.3124 51.6718 C 13 C 4.1705 45.1659 52.0602 C 14 C 2.3656 46.0195 54.3464 C 15 C 3.8518 45.6453 54.5888 C 16 C 4.3534 44.6423 53.5179 C 17 C 2.6804 45.5758 51.8239 C 18 C 2.1248 46.5461 52.9064 C 19 C 6.5163 42.1766 48.8516 C 20 C 4.3617 41.3374 49.6812 C 21 C 3.9773 41.0218 48.3650 C 22 C 4.8722 41.2286 47.3025 C 23 C 6.1396 41.7852 47.5485 C 24 C 5.6264 41.9130 49.9250 C 25 H 11.4635 47.2015 52.4383 H 26 H 11.8004 45.4282 50.7384 H 27 H 8.4408 42.4564 48.4132 H 28 H 4.7832 47.2422 52.0905 H 29 H 5.1559 46.4445 50.5855 H 30 H 4.3968 44.3283 51.3918 H 31 H 1.7370 45.1415 54.5112 H 32 H 2.0666 46.7842 55.0669 H 33 H 4.4703 46.5487 54.5670 H 34 H 3.9543 45.1976 55.5808 H 35 H 3.7963 43.7087 53.6318 H 36 H 5.4034 44.4026 53.6993 H 37 H 2.5752 46.0454 50.8413 H 38 H 2.0647 44.6699 51.8188 H 39 H 1.0535 46.6816 52.7481 H 40 H 2.5910 47.5310 52.8060 H 41 H 3.7307 41.1374 50.4638 H 42 H 3.0529 40.6211 48.1827 H 43 H 4.6070 40.9692 46.3526 H 44 H 6.7684 41.9493 46.7621 H 45 H 5.8911 42.1320 50.8876 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 22 23 2 28 7 25 1 29 9 26 1 30 11 27 1 31 12 28 1 32 12 29 1 33 13 30 1 34 14 31 1 35 14 32 1 36 15 33 1 37 15 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 18 39 1 43 18 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 23 44 1 48 24 45 1 @PROPERTY_DATA Total_Score | 8.6780 Crash | -0.5567 Polar | 2.8642 FragIndex | 1 FragRMSD | 0.529 @MOLECULE BindingDB_5533 45 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.4882 45.5314 51.3605 C 2 C 8.1481 43.7968 49.8409 C 3 N 9.4591 44.1533 49.9700 N 4 N 7.1942 44.4851 50.5338 N 5 C 8.8463 45.8672 51.5216 C 6 C 9.8033 45.1603 50.8028 C 7 C 10.7886 46.6182 52.0632 C 8 N 9.4692 46.7646 52.2995 N 9 N 10.9989 45.6520 51.1527 N 10 O 6.5459 46.2061 52.0927 O 11 N 7.8543 42.7697 49.0167 N 12 C 5.2158 46.3657 51.5543 C 13 C 4.2305 45.2198 51.9454 C 14 C 2.4686 46.0857 54.2574 C 15 C 3.9517 45.6903 54.4716 C 16 C 4.4288 44.6813 53.3969 C 17 C 2.7357 45.6253 51.7332 C 18 C 2.1879 46.5949 52.8187 C 19 C 6.6342 42.2081 48.7916 C 20 C 5.0658 41.2312 47.1864 C 21 C 4.0888 41.1209 48.1916 C 22 C 4.3966 41.5159 49.5088 C 23 C 5.6681 42.0468 49.8110 C 24 C 6.3340 41.7528 47.4889 C 25 Br 3.1198 41.3685 50.8540 Br 26 H 11.5252 47.1531 52.5302 H 27 H 11.8630 45.3492 50.8248 H 28 H 8.5822 42.4433 48.4676 H 29 H 4.8502 47.3000 51.9721 H 30 H 5.2325 46.4894 50.4678 H 31 H 4.4353 44.3852 51.2676 H 32 H 1.8328 45.2200 54.4631 H 33 H 2.2011 46.8688 54.9699 H 34 H 4.5798 46.5830 54.4331 H 35 H 4.0674 45.2465 55.4638 H 36 H 3.8557 43.7539 53.5142 H 37 H 5.4808 44.4336 53.5651 H 38 H 2.6132 46.0843 50.7487 H 39 H 2.1205 44.7212 51.7448 H 40 H 1.1090 46.7085 52.6863 H 41 H 2.6350 47.5823 52.6854 H 42 H 4.8558 40.9367 46.2277 H 43 H 3.1624 40.7520 47.9618 H 44 H 5.8905 42.3111 50.7747 H 45 H 7.0346 41.8374 46.7432 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 22 23 2 28 22 25 1 29 7 26 1 30 9 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 14 32 1 36 14 33 1 37 15 34 1 38 15 35 1 39 16 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 20 42 1 46 21 43 1 47 23 44 1 48 24 45 1 @PROPERTY_DATA Total_Score | 9.0890 Crash | -0.9576 Polar | 2.8660 FragIndex | 1 FragRMSD | 0.555 @MOLECULE BindingDB_5534 45 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.4768 45.4201 51.5171 C 2 C 8.1440 43.7850 49.8886 C 3 N 9.4532 44.1578 50.0142 N 4 N 7.1945 44.4238 50.6340 N 5 C 8.8275 45.7788 51.6656 C 6 C 9.7937 45.1441 50.8870 C 7 C 10.7363 46.6485 52.1416 C 8 N 9.4266 46.6998 52.4391 N 9 N 10.9665 45.7116 51.2025 N 10 O 6.5309 46.0430 52.2901 O 11 N 7.8269 42.8001 49.0171 N 12 C 5.2294 46.2990 51.7138 C 13 C 4.1774 45.1836 52.0031 C 14 C 2.3082 46.0422 54.2362 C 15 C 3.7529 45.5597 54.5337 C 16 C 4.2598 44.5820 53.4402 C 17 C 2.7220 45.6703 51.7188 C 18 C 2.1641 46.6319 52.8080 C 19 C 6.6083 42.2219 48.7998 C 20 C 5.0784 41.1191 47.2350 C 21 C 4.0833 41.0735 48.2282 C 22 C 4.3550 41.5655 49.5187 C 23 C 5.6196 42.1174 49.8057 C 24 C 6.3328 41.6851 47.5254 C 25 Cl 3.1493 41.5063 50.7068 Cl 26 Cl 4.7734 40.5002 45.6841 Cl 27 H 11.4424 47.2578 52.5480 H 28 H 11.8334 45.5053 50.8172 H 29 H 8.5401 42.5073 48.4246 H 30 H 4.8911 47.2277 52.1674 H 31 H 5.2855 46.4811 50.6346 H 32 H 4.3935 44.3688 51.3056 H 33 H 1.6163 45.2017 54.3465 H 34 H 2.0281 46.8032 54.9692 H 35 H 4.4246 46.4201 54.5899 H 36 H 3.7698 45.0557 55.5054 H 37 H 3.6493 43.6751 53.4795 H 38 H 5.2850 44.2794 53.6659 H 39 H 2.6809 46.1716 50.7470 H 40 H 2.0647 44.7959 51.6647 H 41 H 1.1082 46.8201 52.6076 H 42 H 2.6786 47.5943 52.7593 H 43 H 3.1695 40.6648 48.0159 H 44 H 5.8200 42.4284 50.7565 H 45 H 7.0408 41.7292 46.7928 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 20 26 1 27 21 22 1 28 22 23 2 29 22 25 1 30 7 27 1 31 9 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 15 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 21 43 1 47 23 44 1 48 24 45 1 @PROPERTY_DATA Total_Score | 8.5147 Crash | -0.6687 Polar | 2.8857 FragIndex | 1 FragRMSD | 0.518 @MOLECULE BindingDB_5536 49 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.5878 45.4908 51.5430 C 2 C 8.1330 43.8922 49.8492 C 3 N 9.4618 44.1740 49.9638 N 4 N 7.2019 44.5450 50.6195 N 5 C 8.9593 45.7569 51.6896 C 6 C 9.8715 45.0919 50.8742 C 7 C 10.9477 46.4066 52.2127 C 8 N 9.6448 46.5591 52.5108 N 9 N 11.0889 45.5234 51.2115 N 10 O 6.7316 46.0984 52.4142 O 11 N 7.8119 42.8882 48.9970 N 12 C 5.3240 46.0617 52.1235 C 13 C 4.5680 46.8614 53.2250 C 14 C 1.9686 45.5790 54.1210 C 15 C 2.0676 46.3022 52.7480 C 16 C 3.1725 47.3891 52.7533 C 17 C 4.4334 46.0972 54.5861 C 18 C 3.3359 45.0041 54.5711 C 19 C 6.5973 42.2965 48.7809 C 20 C 5.2032 40.9793 47.2567 C 21 C 4.1375 41.0258 48.1722 C 22 C 4.2877 41.6899 49.4110 C 23 C 5.5434 42.2756 49.7256 C 24 C 6.4176 41.6150 47.5573 C 25 C 3.1462 41.7529 50.3599 C 26 O 1.9249 42.0734 49.6786 O 27 H 11.7113 46.8837 52.6795 H 28 H 11.9330 45.2427 50.8213 H 29 H 8.5420 42.5278 48.4715 H 30 H 5.1387 46.5311 51.1515 H 31 H 4.9537 45.0274 52.0818 H 32 H 5.1757 47.7419 53.4264 H 33 H 1.6126 46.2971 54.8741 H 34 H 1.2329 44.7712 54.0565 H 35 H 2.2728 45.5649 51.9663 H 36 H 1.1067 46.7676 52.5231 H 37 H 2.8618 48.1871 53.4270 H 38 H 3.2547 47.8224 51.7550 H 39 H 5.3856 45.6400 54.8615 H 40 H 4.1875 46.8174 55.3704 H 41 H 3.2308 44.5767 55.5739 H 42 H 3.6294 44.1917 53.8946 H 43 H 5.0750 40.4945 46.3589 H 44 H 3.2420 40.5952 47.9197 H 45 H 5.7209 42.6857 50.6542 H 46 H 7.1643 41.5817 46.8535 H 47 H 3.0329 40.7731 50.8484 H 48 H 3.3201 42.5070 51.1460 H 49 H 1.8069 43.0442 49.7892 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 22 23 2 28 22 25 1 29 25 26 1 30 7 27 1 31 9 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 15 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 20 43 1 47 21 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 @PROPERTY_DATA Total_Score | 10.0647 Crash | -0.6888 Polar | 4.1868 FragIndex | 1 FragRMSD | 0.474 @MOLECULE BindingDB_5537 49 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.4660 45.4486 51.4958 C 2 C 8.1163 43.8130 49.8612 C 3 N 9.4289 44.1591 50.0091 N 4 N 7.1637 44.4669 50.5906 N 5 C 8.8261 45.7700 51.6677 C 6 C 9.7820 45.1185 50.8962 C 7 C 10.7729 46.5665 52.1610 C 8 N 9.4606 46.6658 52.4464 N 9 N 10.9789 45.6310 51.2219 N 10 O 6.5202 46.1836 52.1525 O 11 N 7.8330 42.8313 48.9720 N 12 C 5.1872 46.3434 51.6239 C 13 C 4.1736 45.2198 52.0111 C 14 C 2.3871 46.0429 54.3182 C 15 C 3.8822 45.6750 54.5351 C 16 C 4.3479 44.6596 53.4567 C 17 C 2.6800 45.6559 51.7879 C 18 C 2.1350 46.6125 52.8935 C 19 C 6.6380 42.2057 48.7910 C 20 C 5.0351 41.1540 47.2605 C 21 C 4.1594 40.9143 48.3395 C 22 C 4.5240 41.3010 49.6451 C 23 C 5.7783 41.9059 49.8735 C 24 C 6.2733 41.7881 47.4869 C 25 O 3.6828 41.0691 50.7015 O 26 C 2.6251 42.0467 50.7791 C 27 H 11.5072 47.1142 52.6065 H 28 H 11.8424 45.3848 50.8424 H 29 H 8.5607 42.5494 48.3900 H 30 H 4.8491 47.2956 52.0383 H 31 H 5.1964 46.4583 50.5319 H 32 H 4.3766 44.3847 51.3270 H 33 H 1.7611 45.1529 54.4637 H 34 H 2.1049 46.7867 55.0693 H 35 H 4.5023 46.5775 54.4838 H 36 H 4.0122 45.2250 55.5247 H 37 H 3.7521 43.7461 53.5491 H 38 H 5.3932 44.3907 53.6476 H 39 H 2.5736 46.1635 50.8185 H 40 H 2.0542 44.7554 51.7571 H 41 H 1.0574 46.7555 52.7523 H 42 H 2.6185 47.5927 52.8113 H 43 H 4.7697 40.8624 46.3187 H 44 H 3.2558 40.4599 48.1695 H 45 H 6.0620 42.1265 50.8366 H 46 H 6.8959 41.9608 46.6947 H 47 H 3.0264 43.0662 50.8693 H 48 H 2.0206 41.8348 51.6655 H 49 H 1.9746 41.9809 49.8991 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 22 23 2 28 22 25 1 29 25 26 1 30 7 27 1 31 9 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 15 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 20 43 1 47 21 44 1 48 23 45 1 49 24 46 1 50 26 47 1 51 26 48 1 52 26 49 1 @PROPERTY_DATA Total_Score | 9.3566 Crash | -0.9239 Polar | 2.8145 FragIndex | 1 FragRMSD | 0.528 @MOLECULE BindingDB_5538 49 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.5036 45.3576 51.5789 C 2 C 8.1019 43.8018 49.8518 C 3 N 9.4127 44.1818 49.9402 N 4 N 7.1763 44.3969 50.6688 N 5 C 8.8524 45.7311 51.6739 C 6 C 9.7831 45.1204 50.8391 C 7 C 10.7947 46.5168 52.1428 C 8 N 9.4894 46.5896 52.4798 N 9 N 10.9780 45.6337 51.1489 N 10 O 6.6334 45.9237 52.4659 O 11 N 7.8199 42.8395 48.9432 N 12 C 5.3273 46.3306 52.0242 C 13 C 4.2382 45.2253 52.1855 C 14 C 2.2838 45.9502 54.4031 C 15 C 3.7103 45.4241 54.7130 C 16 C 4.2411 44.5141 53.5766 C 17 C 2.7990 45.7544 51.8823 C 18 C 2.2187 46.6512 53.0156 C 19 C 6.6437 42.1925 48.6857 C 20 C 5.2818 41.0155 47.0249 C 21 C 4.3110 40.7396 47.9995 C 22 C 4.5106 41.1542 49.3308 C 23 C 5.6795 41.8693 49.6743 C 24 C 6.4457 41.7271 47.3671 C 25 C 2.4661 42.2470 50.6284 C 26 S 3.3777 40.6898 50.5660 S 27 H 11.5425 47.0456 52.5920 H 28 H 11.8240 45.3806 50.7505 H 29 H 8.5642 42.5732 48.3737 H 30 H 5.0690 47.1824 52.6570 H 31 H 5.3455 46.7048 50.9970 H 32 H 4.4789 44.4627 51.4312 H 33 H 1.5712 45.1125 54.4227 H 34 H 1.9949 46.6617 55.1833 H 35 H 4.3888 46.2694 54.8498 H 36 H 3.6926 44.8583 55.6556 H 37 H 3.6087 43.6188 53.5285 H 38 H 5.2480 44.1784 53.8347 H 39 H 2.8049 46.3191 50.9404 H 40 H 2.1202 44.9079 51.7460 H 41 H 1.1758 46.8910 52.7843 H 42 H 2.7691 47.5952 53.0591 H 43 H 5.1455 40.6872 46.0671 H 44 H 3.4788 40.2002 47.7452 H 45 H 5.8408 42.1136 50.6558 H 46 H 7.1446 41.9042 46.6398 H 47 H 3.1223 43.0494 50.9663 H 48 H 1.6423 42.1462 51.3344 H 49 H 2.0681 42.4963 49.6482 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 22 23 2 28 22 26 1 29 25 26 1 30 7 27 1 31 9 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 15 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 20 43 1 47 21 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 25 49 1 @PROPERTY_DATA Total_Score | 8.9680 Crash | -0.9804 Polar | 2.8152 FragIndex | 1 FragRMSD | 0.479 @MOLECULE BindingDB_5541 46 49 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.5767 45.5515 51.4994 C 2 C 8.1918 43.8594 49.9220 C 3 N 9.5048 44.2186 50.0005 N 4 N 7.2630 44.5366 50.6573 N 5 C 8.9317 45.9113 51.6107 C 6 C 9.8692 45.2243 50.8301 C 7 C 10.8804 46.6436 52.1236 C 8 N 9.5721 46.7728 52.4084 N 9 N 11.0665 45.7148 51.1650 N 10 O 6.6779 46.1882 52.3129 O 11 N 7.8674 42.8216 49.1116 N 12 C 5.2507 46.0978 52.0375 C 13 C 4.5269 46.8745 53.1810 C 14 C 1.9713 45.6109 54.2520 C 15 C 1.9936 46.3253 52.8743 C 16 C 3.1068 47.4052 52.8213 C 17 C 4.5030 46.0441 54.5111 C 18 C 3.3519 44.9945 54.5931 C 19 C 6.6340 42.2554 48.9067 C 20 C 5.1663 41.0959 47.3361 C 21 C 4.1870 40.9470 48.3328 C 22 C 4.4466 41.3996 49.6379 C 23 C 5.6796 42.0280 49.9270 C 24 C 6.3913 41.7071 47.6324 C 25 O 2.9930 40.3737 48.0371 O 26 H 11.6219 47.1421 52.6076 H 27 H 11.9268 45.4465 50.8031 H 28 H 8.6134 42.4617 48.5737 H 29 H 5.0490 46.5500 51.0517 H 30 H 4.8867 45.0524 52.0184 H 31 H 5.1154 47.7688 53.3825 H 32 H 1.6891 46.3292 55.0321 H 33 H 1.2135 44.8189 54.2358 H 34 H 2.1472 45.5930 52.0801 H 35 H 1.0180 46.7989 52.7077 H 36 H 2.8357 48.1926 53.5417 H 37 H 3.1061 47.8602 51.8287 H 38 H 5.4579 45.5175 54.6491 H 39 H 4.3906 46.7400 55.3591 H 40 H 3.3132 44.5886 55.6091 H 41 H 3.5557 44.1642 53.9161 H 42 H 4.9715 40.7475 46.4004 H 43 H 3.7576 41.2718 50.3952 H 44 H 5.8294 42.3475 50.8916 H 45 H 7.0664 41.8285 46.8907 H 46 H 2.8046 39.7474 48.7904 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 21 25 1 28 22 23 2 29 7 26 1 30 9 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 14 32 1 36 14 33 1 37 15 34 1 38 15 35 1 39 16 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 20 42 1 46 22 43 1 47 23 44 1 48 24 45 1 49 25 46 1 @PROPERTY_DATA Total_Score | 8.4985 Crash | -0.5891 Polar | 2.9419 FragIndex | 1 FragRMSD | 0.443 @MOLECULE BindingDB_5542 49 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.3521 45.2258 51.4973 C 2 C 7.8997 43.6532 49.7433 C 3 N 9.2092 44.0458 49.7734 N 4 N 7.0051 44.2448 50.6008 N 5 C 8.7066 45.6184 51.5190 C 6 C 9.6101 45.0070 50.6378 C 7 C 10.6575 46.4574 51.8426 C 8 N 9.3808 46.5018 52.2783 N 9 N 10.8037 45.5703 50.8347 N 10 O 6.5110 45.7798 52.4482 O 11 N 7.5649 42.7233 48.8351 N 12 C 5.1332 46.0048 52.0620 C 13 C 4.3841 46.8334 53.1593 C 14 C 1.8409 45.6172 54.2971 C 15 C 1.8634 46.2201 52.8711 C 16 C 2.9546 47.3138 52.7324 C 17 C 4.3335 46.1301 54.5593 C 18 C 3.2303 45.0474 54.6806 C 19 C 6.3816 42.0768 48.6894 C 20 C 4.4355 40.8669 49.5681 C 21 C 4.1166 40.4170 48.2619 C 22 C 4.9199 40.8193 47.1781 C 23 C 6.0545 41.6193 47.3969 C 24 C 5.5951 41.6608 49.7918 C 25 O 3.0295 39.6443 47.8989 O 26 C 3.2119 38.2346 47.6251 C 27 H 11.4035 47.0355 52.2203 H 28 H 11.6164 45.3946 50.3333 H 29 H 8.2606 42.4828 48.1950 H 30 H 5.1000 46.5577 51.1188 H 31 H 4.6517 45.0378 51.9233 H 32 H 4.9783 47.7469 53.3005 H 33 H 1.5539 46.3886 55.0142 H 34 H 1.0987 44.8206 54.3418 H 35 H 2.0609 45.4327 52.1377 H 36 H 0.8814 46.6481 52.6440 H 37 H 2.6582 48.1651 53.3570 H 38 H 2.9720 47.6773 51.6976 H 39 H 5.3040 45.6823 54.7876 H 40 H 4.1433 46.8878 55.3301 H 41 H 3.1989 44.6766 55.7079 H 42 H 3.4740 44.1998 54.0307 H 43 H 3.8745 40.5698 50.3621 H 44 H 4.7068 40.5069 46.2234 H 45 H 6.6304 41.9110 46.5972 H 46 H 5.8053 41.9054 50.7567 H 47 H 3.9682 38.0501 46.8661 H 48 H 2.2648 37.8138 47.2415 H 49 H 3.4957 37.7158 48.5524 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 21 25 1 28 22 23 2 29 25 26 1 30 7 27 1 31 9 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 15 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 20 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 26 47 1 51 26 48 1 52 26 49 1 @PROPERTY_DATA Total_Score | 9.2072 Crash | -0.6482 Polar | 2.8700 FragIndex | 1 FragRMSD | 0.528 @MOLECULE BindingDB_5558 49 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.5518 45.5162 51.4657 C 2 C 8.3072 43.8360 49.9356 C 3 N 9.5992 44.2354 50.0896 N 4 N 7.3121 44.4917 50.6059 N 5 C 8.8849 45.9188 51.6439 C 6 C 9.8871 45.2558 50.9338 C 7 C 10.7789 46.8112 52.1378 C 8 N 9.4577 46.8815 52.3814 N 9 N 11.0463 45.8324 51.2575 N 10 O 6.5276 46.2574 51.9850 O 11 N 8.0597 42.8188 49.0821 N 12 C 5.9386 45.8409 53.2285 C 13 C 4.6095 45.0222 53.0929 C 14 C 2.2657 46.9496 52.7991 C 15 C 2.9089 46.6874 54.1831 C 16 C 3.6090 45.2959 54.2644 C 17 C 3.8449 45.2134 51.7462 C 18 C 3.2209 46.6284 51.6282 C 19 C 6.8735 42.1848 48.8836 C 20 C 5.3413 41.1198 47.3129 C 21 C 4.4802 40.7334 48.3731 C 22 C 4.8484 41.0823 49.6969 C 23 C 6.0264 41.8017 49.9501 C 24 C 6.5304 41.8222 47.5700 C 25 C 3.2178 40.0135 48.0941 C 26 C 3.4100 38.7824 47.5348 C 27 N 3.5665 37.7423 47.0705 N 28 H 11.4812 47.4108 52.5629 H 29 H 11.9255 45.5912 50.9134 H 30 H 8.7975 42.5271 48.5278 H 31 H 6.6543 45.2797 53.8387 H 32 H 5.7331 46.7828 53.7525 H 33 H 4.8913 43.9622 53.1439 H 34 H 1.3668 46.3433 52.7023 H 35 H 1.9778 47.9970 52.7299 H 36 H 3.6268 47.4822 54.4000 H 37 H 2.1339 46.7419 54.9506 H 38 H 2.8350 44.5253 54.2538 H 39 H 4.1304 45.2106 55.2211 H 40 H 4.5189 45.0264 50.8989 H 41 H 3.0452 44.4684 51.6777 H 42 H 2.6811 46.6936 50.6798 H 43 H 4.0246 47.3650 51.5996 H 44 H 5.0984 40.8884 46.3436 H 45 H 4.2574 40.8059 50.4872 H 46 H 6.2835 42.0077 50.9197 H 47 H 7.1408 42.0742 46.7835 H 48 H 2.6411 39.8722 49.0087 H 49 H 2.6218 40.6207 47.4145 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 21 25 1 28 22 23 2 29 25 26 1 30 26 27 3 31 7 28 1 32 9 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 14 34 1 38 14 35 1 39 15 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 20 44 1 48 22 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 25 49 1 @PROPERTY_DATA Total_Score | 9.5253 Crash | -1.2479 Polar | 2.7728 FragIndex | 1 FragRMSD | 1.033