@MOLECULE BindingDB_50032500 69 68 0 0 0 SMALL NO_CHARGES @ATOM 1 C 121.2038 62.3233 -9.2875 C 2 C 131.1862 68.7900 -8.9707 C 3 N 120.3287 62.6968 -10.2452 N 4 N 131.6732 68.1193 -10.0276 N 5 N 131.1547 68.3256 -7.7045 N 6 N 121.3702 61.0098 -9.0185 N 7 N 130.6418 70.0011 -9.1869 N 8 N 121.8786 63.3093 -8.6601 N 9 N 129.4533 57.9082 -6.1802 N 10 C 122.3402 60.4250 -8.1205 C 11 C 131.6240 67.1211 -7.1087 C 12 C 130.4025 59.0177 -5.8868 C 13 C 128.5182 57.4571 -5.1095 C 14 C 131.0377 65.7911 -7.6694 C 15 C 127.0183 57.9136 -5.2646 C 16 C 121.9627 58.9932 -7.6525 C 17 C 131.1312 59.5077 -7.1776 C 18 C 124.4132 58.0020 -7.3802 C 19 C 125.2007 56.7564 -6.8631 C 20 C 125.9388 56.7996 -5.4803 C 21 C 123.0062 58.2372 -6.7667 C 22 C 132.1192 60.6966 -6.9770 C 23 C 131.4733 62.0312 -6.4754 C 24 C 131.8334 63.3103 -7.2764 C 25 C 131.1760 64.5860 -6.6794 C 26 H 120.1782 63.6396 -10.4517 H 27 H 131.6150 68.5229 -10.9126 H 28 H 130.7170 68.9297 -7.0807 H 29 H 120.8034 60.4071 -9.5189 H 30 H 130.3181 70.5362 -8.4411 H 31 H 130.6127 70.3716 -10.0773 H 32 H 122.5011 63.0904 -7.9489 H 33 H 121.6874 64.2462 -8.8579 H 34 H 128.9099 58.1714 -7.0137 H 35 H 130.0362 57.1061 -6.4440 H 36 H 123.3146 60.3714 -8.6014 H 37 H 122.4079 61.0770 -7.2497 H 38 H 132.7170 67.0876 -7.1886 H 39 H 131.3562 67.1816 -6.0484 H 40 H 129.8474 59.8457 -5.4474 H 41 H 131.1510 58.6876 -5.1509 H 42 H 128.5657 56.3772 -5.0763 H 43 H 128.8769 57.7915 -4.1538 H 44 H 129.9797 65.9442 -7.8970 H 45 H 131.5321 65.5558 -8.6129 H 46 H 126.7413 58.4566 -4.3623 H 47 H 126.9414 58.6286 -6.0729 H 48 H 121.0406 59.0694 -7.0630 H 49 H 121.7146 58.3840 -8.5248 H 50 H 131.6841 58.6614 -7.5916 H 51 H 130.3835 59.8020 -7.9218 H 52 H 125.0607 58.8937 -7.2555 H 53 H 124.2877 57.9112 -8.4703 H 54 H 124.5042 55.9060 -6.8561 H 55 H 125.9954 56.5261 -7.5939 H 56 H 126.4071 55.7970 -5.3589 H 57 H 125.1723 56.8508 -4.6657 H 58 H 123.1230 58.7398 -5.8200 H 59 H 122.5901 57.2373 -6.5735 H 60 H 132.8849 60.3748 -6.2642 H 61 H 132.6403 60.8712 -7.9256 H 62 H 130.3920 61.9381 -6.4782 H 63 H 131.7795 62.1792 -5.4394 H 64 H 132.9167 63.4451 -7.2559 H 65 H 131.5250 63.1856 -8.3181 H 66 H 131.7670 64.8919 -5.8060 H 67 H 130.1811 64.3284 -6.3096 H 68 H 119.8309 62.0243 -10.7363 H 69 H 132.0662 67.2462 -9.9294 H @BOND 1 1 3 2 2 1 6 1 3 1 8 1 4 2 4 2 5 2 5 1 6 2 7 1 7 5 11 1 8 6 10 1 9 9 12 1 10 9 13 1 11 10 16 1 12 11 14 1 13 12 17 1 14 13 15 1 15 14 25 1 16 15 20 1 17 16 21 1 18 17 22 1 19 18 19 1 20 18 21 1 21 19 20 1 22 22 23 1 23 23 24 1 24 24 25 1 25 3 26 1 26 4 27 1 27 5 28 1 28 6 29 1 29 7 30 1 30 7 31 1 31 8 32 1 32 8 33 1 33 9 34 1 34 9 35 1 35 10 36 1 36 10 37 1 37 11 38 1 38 11 39 1 39 12 40 1 40 12 41 1 41 13 42 1 42 13 43 1 43 14 44 1 44 14 45 1 45 15 46 1 46 15 47 1 47 16 48 1 48 16 49 1 49 17 50 1 50 17 51 1 51 18 52 1 52 18 53 1 53 19 54 1 54 19 55 1 55 20 56 1 56 20 57 1 57 21 58 1 58 21 59 1 59 22 60 1 60 22 61 1 61 23 62 1 62 23 63 1 63 24 64 1 64 24 65 1 65 25 66 1 66 25 67 1 67 3 68 1 68 4 69 1 @PROPERTY_DATA Total_Score | 13.4998 Crash | -1.5559 Polar | 5.4427 FragIndex | 1 FragRMSD | 1.033 @MOLECULE BindingDB_50294095 30 29 0 0 0 SMALL NO_CHARGES @ATOM 1 C 123.8622 57.9881 -6.8272 C 2 C 122.5616 58.7429 -6.4230 C 3 C 121.6940 59.2477 -7.6170 C 4 C 122.1965 60.5809 -8.2343 C 5 N 121.2513 61.1354 -9.1625 N 6 C 120.9328 62.4424 -9.3377 C 7 N 119.9742 62.6786 -10.2528 N 8 N 121.5438 63.4582 -8.6745 N 9 N 124.8978 58.1019 -5.7893 N 10 C 121.2051 64.8484 -8.7633 C 11 C 122.1664 65.5964 -8.1504 C 12 C 123.0258 66.2380 -7.6273 C 13 H 123.6401 56.9280 -6.9790 H 14 H 124.2740 58.3865 -7.7550 H 15 H 121.9558 58.0634 -5.8135 H 16 H 122.8128 59.5929 -5.7885 H 17 H 121.6507 58.4768 -8.3910 H 18 H 120.6725 59.4006 -7.2487 H 19 H 122.3971 61.2910 -7.4299 H 20 H 123.1240 60.4005 -8.7747 H 21 H 120.8015 60.5116 -9.7552 H 22 H 119.6973 63.5888 -10.4656 H 23 H 122.2814 63.2237 -8.0894 H 24 H 125.1899 59.0745 -5.7029 H 25 H 125.7091 57.5324 -6.0570 H 26 H 124.5364 57.7694 -4.8932 H 27 H 121.1371 65.1707 -9.8031 H 28 H 120.2419 65.0270 -8.2729 H 29 H 123.6874 66.7341 -7.2279 H 30 H 119.5615 61.9358 -10.7197 H @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 2 8 6 8 1 9 8 10 1 10 10 11 1 11 11 12 3 12 1 13 1 13 1 14 1 14 2 15 1 15 2 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 5 21 1 21 7 22 1 22 8 23 1 23 9 24 1 24 9 25 1 25 9 26 1 26 10 27 1 27 10 28 1 28 12 29 1 29 7 30 1 @PROPERTY_DATA Total_Score | 5.0019 Crash | -0.5233 Polar | 3.2087 FragIndex | 1 FragRMSD | 0.275 @MOLECULE BindingDB_50294097 50 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C 132.6594 65.3682 -5.7849 C 2 N 133.1364 65.5947 -4.4091 N 3 C 132.6906 63.8578 -6.1577 C 4 C 131.6713 63.4829 -7.2788 C 5 C 130.7981 62.2249 -6.9913 C 6 C 131.5633 60.9627 -6.5257 C 7 N 130.6845 59.8410 -6.5645 N 8 C 129.8940 59.3930 -5.5611 C 9 N 130.0861 59.7275 -4.2672 N 10 N 128.8549 58.6239 -5.9528 N 11 C 127.8225 58.1518 -5.0902 C 12 C 126.6248 57.5997 -5.9007 C 13 C 125.3143 57.4313 -5.0532 C 14 C 124.4693 58.7425 -4.8910 C 15 C 123.7052 59.1693 -6.1766 C 16 C 122.8488 58.0157 -6.7447 C 17 C 123.6677 56.7106 -6.9230 C 18 C 124.3861 56.3084 -5.6093 C 19 H 131.6311 65.7526 -5.8332 H 20 H 133.2828 65.9401 -6.4704 H 21 H 132.6964 64.9182 -3.7715 H 22 H 132.8648 66.5432 -4.1076 H 23 H 134.1622 65.4757 -4.3871 H 24 H 133.7016 63.5843 -6.4639 H 25 H 132.4431 63.2692 -5.2653 H 26 H 130.9795 64.3184 -7.4031 H 27 H 132.1878 63.3511 -8.2309 H 28 H 130.0237 62.4737 -6.2501 H 29 H 130.2673 61.9817 -7.9176 H 30 H 132.3879 60.7580 -7.2078 H 31 H 131.9830 61.1229 -5.5299 H 32 H 130.4542 59.5100 -7.4459 H 33 H 129.4657 59.4199 -3.5824 H 34 H 128.7437 58.4747 -6.9089 H 35 H 128.2204 57.3704 -4.4386 H 36 H 127.4827 58.9809 -4.4724 H 37 H 126.4225 58.2632 -6.7495 H 38 H 126.9177 56.6347 -6.3244 H 39 H 125.6180 57.1134 -4.0466 H 40 H 123.7383 58.5878 -4.0952 H 41 H 125.1082 59.5653 -4.5704 H 42 H 123.0574 60.0184 -5.9365 H 43 H 124.4103 59.5040 -6.9379 H 44 H 122.0174 57.8260 -6.0637 H 45 H 122.4326 58.3192 -7.7075 H 46 H 123.0002 55.9006 -7.2214 H 47 H 124.4077 56.8468 -7.7183 H 48 H 124.9683 55.3993 -5.7779 H 49 H 123.6308 56.0674 -4.8559 H 50 H 130.8294 60.2930 -4.0172 H @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 13 18 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 1 19 1 20 1 20 1 21 2 21 1 22 2 22 1 23 2 23 1 24 3 24 1 25 3 25 1 26 4 26 1 27 4 27 1 28 5 28 1 29 5 29 1 30 6 30 1 31 6 31 1 32 7 32 1 33 9 33 1 34 10 34 1 35 11 35 1 36 11 36 1 37 12 37 1 38 12 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 15 42 1 43 15 43 1 44 16 44 1 45 16 45 1 46 17 46 1 47 17 47 1 48 18 48 1 49 18 49 1 50 9 50 1 @PROPERTY_DATA Total_Score | 9.7415 Crash | -2.7106 Polar | 5.4404 FragIndex | 1 FragRMSD | 1.327 @MOLECULE BindingDB_50294098 38 38 0 0 0 SMALL NO_CHARGES @ATOM 1 C 131.2323 61.9940 -7.1966 C 2 N 131.6756 61.1639 -6.0659 N 3 C 131.9983 63.3450 -7.2976 C 4 C 131.3449 64.5682 -6.5785 C 5 C 131.1934 65.8044 -7.5016 C 6 C 131.6561 67.1805 -6.9352 C 7 N 131.0214 68.3584 -7.4795 N 8 C 131.0905 68.8472 -8.7512 C 9 N 131.7554 68.1999 -9.7292 N 10 N 130.4535 70.0236 -9.0131 N 11 C 130.2569 70.5740 -10.3206 C 12 C 129.8798 72.0754 -10.2801 C 13 C 128.9736 72.6163 -11.3979 C 14 C 128.4388 72.5171 -9.9639 C 15 H 131.4044 61.4307 -8.1141 H 16 H 130.1547 62.1615 -7.1095 H 17 H 132.6861 61.0227 -6.1269 H 18 H 131.2003 60.2567 -6.1069 H 19 H 131.4338 61.6169 -5.1849 H 20 H 133.0169 63.1968 -6.9124 H 21 H 132.0997 63.5450 -8.3712 H 22 H 130.3447 64.2996 -6.2110 H 23 H 131.9576 64.8269 -5.7052 H 24 H 131.7754 65.5822 -8.3988 H 25 H 130.1385 65.8849 -7.8012 H 26 H 131.4624 67.1925 -5.8607 H 27 H 132.7401 67.2770 -7.0602 H 28 H 130.4744 68.8594 -6.8587 H 29 H 131.7566 68.5398 -10.6424 H 30 H 130.1123 70.5347 -8.2687 H 31 H 131.1720 70.5110 -10.9179 H 32 H 129.4785 69.9878 -10.8228 H 33 H 130.6528 72.7854 -9.9743 H 34 H 129.1877 73.6248 -11.7433 H 35 H 128.5558 71.8922 -12.0979 H 36 H 127.7312 71.7134 -9.7569 H 37 H 128.3578 73.4613 -9.4133 H 38 H 132.2419 67.3846 -9.5160 H @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 12 14 1 14 13 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 2 19 1 20 3 20 1 21 3 21 1 22 4 22 1 23 4 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 9 29 1 30 10 30 1 31 11 31 1 32 11 32 1 33 12 33 1 34 13 34 1 35 13 35 1 36 14 36 1 37 14 37 1 38 9 38 1 @PROPERTY_DATA Total_Score | 6.8040 Crash | -1.5084 Polar | 3.1187 FragIndex | 1 FragRMSD | 1.352 @MOLECULE BindingDB_50294104 82 81 0 0 0 SMALL NO_CHARGES @ATOM 1 N 120.1517 62.7510 -10.2963 N 2 C 121.0596 62.3752 -9.3822 C 3 N 121.1938 61.0561 -9.1247 N 4 C 122.1332 60.4930 -8.2114 C 5 C 121.6845 59.0977 -7.7040 C 6 C 122.6307 58.4545 -6.6541 C 7 C 124.1366 58.4478 -7.0349 C 8 C 125.0085 57.6854 -5.9964 C 9 C 126.5051 57.5888 -6.4143 C 10 C 127.4110 57.1099 -5.2403 C 11 C 128.9259 57.1029 -5.5568 C 12 N 129.3541 58.4079 -6.1200 N 13 C 130.7837 58.7592 -5.9083 C 14 C 131.0383 60.2962 -5.9904 C 15 C 132.2323 60.7300 -6.8938 C 16 C 132.5955 62.2437 -6.7724 C 17 C 131.6764 63.2172 -7.5743 C 18 C 131.2533 64.5218 -6.8399 C 19 C 132.3912 65.5593 -6.5742 C 20 C 131.9296 67.0390 -6.7305 C 21 N 131.8749 67.3935 -8.1176 N 22 C 131.3704 68.5311 -8.6527 C 23 N 131.3433 68.5290 -10.0084 N 24 C 130.8319 69.4398 -10.9960 C 25 C 129.8990 70.4906 -10.6038 C 26 C 129.6645 71.6708 -11.2176 C 27 N 121.7694 63.3377 -8.7717 N 28 N 130.9481 69.5331 -7.8611 N 29 C 128.6887 72.5886 -10.6282 C 30 C 130.3569 72.0621 -12.4428 C 31 H 120.0315 63.6909 -10.5047 H 32 H 119.6322 62.0823 -10.7686 H 33 H 120.6241 60.4487 -9.6221 H 34 H 123.0926 60.4158 -8.7160 H 35 H 122.2384 61.1500 -7.3480 H 36 H 120.6945 59.2004 -7.2542 H 37 H 121.5783 58.4216 -8.5483 H 38 H 122.5021 58.9888 -5.7098 H 39 H 122.3083 57.4220 -6.5005 H 40 H 124.2590 57.9803 -8.0208 H 41 H 124.4960 59.4823 -7.0858 H 42 H 124.9301 58.2125 -5.0318 H 43 H 124.6068 56.6694 -5.8668 H 44 H 126.6026 56.8857 -7.2502 H 45 H 126.8567 58.5780 -6.7438 H 46 H 127.2389 57.7677 -4.3735 H 47 H 127.1130 56.0912 -4.9565 H 48 H 129.4544 56.8884 -4.6250 H 49 H 129.1548 56.3027 -6.2745 H 50 H 129.1529 58.4024 -7.1277 H 51 H 128.7897 59.1565 -5.6942 H 52 H 131.0582 58.4281 -4.8892 H 53 H 131.4207 58.1982 -6.6178 H 54 H 130.1327 60.8053 -6.3277 H 55 H 131.2574 60.6642 -4.9818 H 56 H 133.1129 60.1412 -6.6091 H 57 H 132.0028 60.4831 -7.9389 H 58 H 132.6105 62.5052 -5.7073 H 59 H 133.6262 62.3510 -7.1383 H 60 H 132.1590 63.4936 -8.5143 H 61 H 130.7555 62.7018 -7.8443 H 62 H 130.4816 65.0025 -7.4531 H 63 H 130.7812 64.2434 -5.8893 H 64 H 132.7492 65.4190 -5.5537 H 65 H 133.2301 65.3843 -7.2524 H 66 H 130.9332 67.1661 -6.2929 H 67 H 132.6380 67.6972 -6.2029 H 68 H 132.2145 66.7447 -8.7424 H 69 H 131.7206 67.7171 -10.3937 H 70 H 131.7194 69.8567 -11.4585 H 71 H 130.3331 68.8292 -11.7524 H 72 H 129.3121 70.2608 -9.8441 H 73 H 122.4403 63.1025 -8.1104 H 74 H 130.5919 70.3694 -8.2132 H 75 H 127.7230 72.0990 -10.4961 H 76 H 128.5199 73.4947 -11.2259 H 77 H 129.0700 72.9155 -9.6601 H 78 H 131.4353 72.1017 -12.2514 H 79 H 130.0598 73.0424 -12.8086 H 80 H 130.1274 71.3394 -13.2354 H 81 H 121.6170 64.2679 -8.9940 H 82 H 131.0198 69.4298 -6.9027 H @BOND 1 1 2 1 2 2 3 1 3 2 27 2 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 22 23 1 24 22 28 2 25 23 24 1 26 24 25 1 27 25 26 2 28 26 29 1 29 26 30 1 30 1 31 1 31 1 32 1 32 3 33 1 33 4 34 1 34 4 35 1 35 5 36 1 36 5 37 1 37 6 38 1 38 6 39 1 39 7 40 1 40 7 41 1 41 8 42 1 42 8 43 1 43 9 44 1 44 9 45 1 45 10 46 1 46 10 47 1 47 11 48 1 48 11 49 1 49 12 50 1 50 12 51 1 51 13 52 1 52 13 53 1 53 14 54 1 54 14 55 1 55 15 56 1 56 15 57 1 57 16 58 1 58 16 59 1 59 17 60 1 60 17 61 1 61 18 62 1 62 18 63 1 63 19 64 1 64 19 65 1 65 20 66 1 66 20 67 1 67 21 68 1 68 23 69 1 69 24 70 1 70 24 71 1 71 25 72 1 72 27 73 1 73 28 74 1 74 29 75 1 75 29 76 1 76 29 77 1 77 30 78 1 78 30 79 1 79 30 80 1 80 27 81 1 81 28 82 1 @PROPERTY_DATA Total_Score | 13.5922 Crash | -2.7028 Polar | 5.7840 FragIndex | 1 FragRMSD | 1.000 @MOLECULE BindingDB_50294105 79 79 0 0 0 SMALL NO_CHARGES @ATOM 1 N 120.2890 62.6613 -10.2005 N 2 C 121.2171 62.3440 -9.2849 C 3 N 121.3894 61.0399 -8.9688 N 4 C 122.3371 60.5232 -8.0331 C 5 C 121.9007 59.1105 -7.5632 C 6 C 122.8247 58.4596 -6.5031 C 7 C 124.2785 58.1421 -6.9587 C 8 C 124.9347 57.0576 -6.0536 C 9 C 126.4781 56.9248 -6.1448 C 10 C 127.2493 58.1762 -5.6346 C 11 C 128.7550 57.9197 -5.3394 C 12 N 129.6816 58.3636 -6.4099 N 13 C 130.1095 59.7903 -6.4172 C 14 C 131.4661 59.9508 -7.1593 C 15 C 131.9175 61.4126 -7.4253 C 16 C 131.5484 62.3982 -6.2804 C 17 C 132.3337 63.7337 -6.2531 C 18 C 131.5910 64.9330 -6.9054 C 19 C 132.2297 66.2895 -6.5053 C 20 C 131.6242 67.5197 -7.2243 C 21 N 131.6671 67.3642 -8.6391 N 22 C 131.1779 68.2159 -9.5663 C 23 N 130.5275 69.3611 -9.2399 N 24 C 130.0387 70.3587 -10.1424 C 25 C 131.1725 71.0994 -10.8972 C 26 C 131.3364 72.6214 -10.7444 C 27 N 121.9220 63.3444 -8.7238 N 28 N 131.3987 67.8435 -10.8380 N 29 C 132.3319 71.6824 -10.0608 C 30 H 120.1511 63.5859 -10.4486 H 31 H 119.7718 61.9593 -10.6193 H 32 H 120.8027 60.4019 -9.4201 H 33 H 123.3182 60.4694 -8.5083 H 34 H 122.3929 61.1838 -7.1625 H 35 H 120.8957 59.1860 -7.1320 H 36 H 121.8265 58.4475 -8.4254 H 37 H 122.8461 59.0926 -5.6128 H 38 H 122.3514 57.5160 -6.2186 H 39 H 124.2604 57.7738 -7.9915 H 40 H 124.8771 59.0607 -6.9360 H 41 H 124.6451 57.2406 -5.0166 H 42 H 124.5034 56.0921 -6.3374 H 43 H 126.7534 56.0692 -5.5256 H 44 H 126.7781 56.7000 -7.1710 H 45 H 127.1550 58.9772 -6.3724 H 46 H 126.7853 58.5171 -4.7038 H 47 H 129.0366 58.3940 -4.4049 H 48 H 128.9378 56.8638 -5.1861 H 49 H 130.5297 57.7909 -6.3288 H 50 H 129.2597 58.1594 -7.3221 H 51 H 129.3410 60.3929 -6.9234 H 52 H 130.2199 60.1785 -5.4011 H 53 H 132.2408 59.4424 -6.5786 H 54 H 131.3874 59.4336 -8.1183 H 55 H 133.0058 61.4031 -7.5543 H 56 H 131.4831 61.7653 -8.3716 H 57 H 130.4764 62.6181 -6.3385 H 58 H 131.7235 61.8843 -5.3310 H 59 H 132.5158 63.9687 -5.2012 H 60 H 133.3099 63.5962 -6.7270 H 61 H 131.6114 64.8185 -7.9891 H 62 H 130.5465 64.9198 -6.5801 H 63 H 132.1036 66.4375 -5.4280 H 64 H 133.3019 66.2502 -6.7148 H 65 H 130.5899 67.6715 -6.8985 H 66 H 132.2066 68.4053 -6.9545 H 67 H 132.1212 66.5821 -8.9796 H 68 H 130.3846 69.5319 -8.2959 H 69 H 129.3636 69.9067 -10.8704 H 70 H 129.4495 71.0725 -9.5621 H 71 H 131.4846 70.7000 -11.8665 H 72 H 131.7452 73.1548 -11.6015 H 73 H 130.6707 73.1453 -10.0567 H 74 H 122.6033 63.1579 -8.0577 H 75 H 131.0806 68.3766 -11.5849 H 76 H 132.2429 71.5998 -8.9731 H 77 H 133.3186 71.6096 -10.5242 H 78 H 121.7473 64.2663 -8.9816 H 79 H 131.9100 67.0362 -10.9949 H @BOND 1 1 2 1 2 2 3 1 3 2 27 2 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 22 23 1 24 22 28 2 25 23 24 1 26 24 25 1 27 25 26 1 28 25 29 1 29 26 29 1 30 1 30 1 31 1 31 1 32 3 32 1 33 4 33 1 34 4 34 1 35 5 35 1 36 5 36 1 37 6 37 1 38 6 38 1 39 7 39 1 40 7 40 1 41 8 41 1 42 8 42 1 43 9 43 1 44 9 44 1 45 10 45 1 46 10 46 1 47 11 47 1 48 11 48 1 49 12 49 1 50 12 50 1 51 13 51 1 52 13 52 1 53 14 53 1 54 14 54 1 55 15 55 1 56 15 56 1 57 16 57 1 58 16 58 1 59 17 59 1 60 17 60 1 61 18 61 1 62 18 62 1 63 19 63 1 64 19 64 1 65 20 65 1 66 20 66 1 67 21 67 1 68 23 68 1 69 24 69 1 70 24 70 1 71 25 71 1 72 26 72 1 73 26 73 1 74 27 74 1 75 28 75 1 76 29 76 1 77 29 77 1 78 27 78 1 79 28 79 1 @PROPERTY_DATA Total_Score | 15.2367 Crash | -1.5363 Polar | 5.3918 FragIndex | 1 FragRMSD | 0.549 @MOLECULE BindingDB_50294106 79 78 0 0 0 SMALL NO_CHARGES @ATOM 1 C 121.0815 62.1402 -9.2743 C 2 N 120.2757 62.7177 -10.1818 N 3 N 121.0168 60.7905 -9.1729 N 4 N 121.8977 62.9329 -8.5587 N 5 C 121.8428 59.9642 -8.3581 C 6 C 121.4586 59.9343 -6.8492 C 7 C 121.9669 58.6661 -6.1174 C 8 C 123.3631 58.7882 -5.4152 C 9 C 124.2390 57.5073 -5.5222 C 10 C 125.6413 57.7030 -4.8958 C 11 C 126.7797 56.8716 -5.5605 C 12 C 128.1947 57.3179 -5.1017 C 13 N 128.6270 58.5160 -5.8534 N 14 C 129.9573 59.0662 -5.5200 C 15 C 130.4278 60.0640 -6.5997 C 16 C 131.7981 60.7267 -6.2651 C 17 C 132.1828 61.9288 -7.1749 C 18 C 132.6447 63.2350 -6.4316 C 19 C 131.9388 64.5412 -6.8875 C 20 C 132.7232 65.8173 -6.4568 C 21 C 131.9950 67.1501 -6.7260 C 22 N 131.7535 67.4192 -8.1041 N 23 C 131.1489 68.5368 -8.5750 C 24 N 131.0736 68.6728 -9.9266 N 25 N 130.6335 69.4626 -7.7387 N 26 C 130.3658 69.6621 -10.6869 C 27 C 131.0702 70.8605 -11.1519 C 28 C 131.6421 71.7899 -10.3686 C 29 C 132.1881 73.0257 -10.9174 C 30 H 120.2979 63.6766 -10.3213 H 31 H 119.6935 62.1569 -10.7227 H 32 H 120.3987 60.3517 -9.7834 H 33 H 122.4935 62.5426 -7.8960 H 34 H 121.7198 58.9433 -8.7286 H 35 H 122.8939 60.2495 -8.4841 H 36 H 121.8423 60.8314 -6.3423 H 37 H 120.3656 59.9566 -6.7759 H 38 H 121.2321 58.3987 -5.3471 H 39 H 121.9739 57.8307 -6.8245 H 40 H 123.9365 59.6156 -5.8406 H 41 H 123.2107 59.0179 -4.3551 H 42 H 123.7444 56.6591 -5.0337 H 43 H 124.3622 57.2743 -6.5902 H 44 H 125.8927 58.7628 -4.9661 H 45 H 125.6016 57.4360 -3.8310 H 46 H 126.6434 55.8177 -5.3163 H 47 H 126.7193 56.9688 -6.6502 H 48 H 128.2081 57.5211 -4.0251 H 49 H 128.8936 56.4935 -5.2939 H 50 H 128.6173 58.2904 -6.8490 H 51 H 127.9396 59.2547 -5.7029 H 52 H 129.8953 59.5499 -4.5450 H 53 H 130.6850 58.2549 -5.4534 H 54 H 130.4977 59.5381 -7.5596 H 55 H 129.6806 60.8634 -6.7071 H 56 H 131.7390 61.0378 -5.2138 H 57 H 132.5827 59.9621 -6.3339 H 58 H 133.0109 61.5955 -7.8229 H 59 H 131.3567 62.1650 -7.8591 H 60 H 132.5018 63.1256 -5.3530 H 61 H 133.7303 63.3292 -6.5625 H 62 H 131.8419 64.5420 -7.9783 H 63 H 130.9399 64.5520 -6.4555 H 64 H 132.9221 65.7447 -5.3791 H 65 H 133.6894 65.8223 -6.9649 H 66 H 131.0491 67.1562 -6.1716 H 67 H 132.6183 67.9516 -6.3173 H 68 H 132.1027 66.7934 -8.7560 H 69 H 131.4783 67.9607 -10.4440 H 70 H 130.3038 70.3163 -8.0743 H 71 H 129.9995 69.1522 -11.5782 H 72 H 129.4746 69.9958 -10.1419 H 73 H 131.0331 71.0234 -12.1393 H 74 H 131.6899 71.6237 -9.3904 H 75 H 133.0826 72.7873 -11.5115 H 76 H 132.4722 73.7084 -10.1090 H 77 H 131.4361 73.5417 -11.5428 H 78 H 121.9095 63.8855 -8.7132 H 79 H 130.6632 69.3099 -6.7898 H @BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 3 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 23 24 1 24 23 25 2 25 24 26 1 26 26 27 1 27 27 28 2 28 28 29 1 29 2 30 1 30 2 31 1 31 3 32 1 32 4 33 1 33 5 34 1 34 5 35 1 35 6 36 1 36 6 37 1 37 7 38 1 38 7 39 1 39 8 40 1 40 8 41 1 41 9 42 1 42 9 43 1 43 10 44 1 44 10 45 1 45 11 46 1 46 11 47 1 47 12 48 1 48 12 49 1 49 13 50 1 50 13 51 1 51 14 52 1 52 14 53 1 53 15 54 1 54 15 55 1 55 16 56 1 56 16 57 1 57 17 58 1 58 17 59 1 59 18 60 1 60 18 61 1 61 19 62 1 62 19 63 1 63 20 64 1 64 20 65 1 65 21 66 1 66 21 67 1 67 22 68 1 68 24 69 1 69 25 70 1 70 26 71 1 71 26 72 1 72 27 73 1 73 28 74 1 74 29 75 1 75 29 76 1 76 29 77 1 77 4 78 1 78 25 79 1 @PROPERTY_DATA Total_Score | 13.8917 Crash | -2.3661 Polar | 5.8182 FragIndex | 1 FragRMSD | 1.182 @MOLECULE BindingDB_50294107 82 81 0 0 0 SMALL NO_CHARGES @ATOM 1 C 120.8384 63.5112 -9.6790 C 2 N 121.0740 64.8192 -9.5189 N 3 N 121.5214 62.6379 -8.9080 N 4 N 119.9336 63.1470 -10.6149 N 5 C 121.3084 61.2233 -8.8840 C 6 C 122.3677 60.4879 -8.0194 C 7 C 121.8825 59.0924 -7.5484 C 8 C 122.8497 58.3481 -6.5900 C 9 C 124.3195 58.2050 -7.0995 C 10 C 125.0646 56.9321 -6.5999 C 11 C 125.7204 57.0414 -5.1805 C 12 C 127.2713 57.1416 -5.1605 C 13 N 127.7967 58.3542 -5.8441 N 14 C 129.1376 58.7783 -5.3589 C 15 C 129.8468 59.7575 -6.3198 C 16 C 131.3725 59.9040 -5.9878 C 17 C 132.2593 60.5666 -7.0770 C 18 C 131.8460 61.9873 -7.5420 C 19 C 132.2020 63.1630 -6.5841 C 20 C 131.4444 64.4713 -6.9515 C 21 C 132.2172 65.7971 -6.7018 C 22 N 132.0299 66.6651 -7.8179 N 23 C 131.4200 67.8646 -7.8815 C 24 N 131.4493 68.4135 -9.1125 N 25 N 130.8463 68.4831 -6.8265 N 26 C 131.0287 69.7277 -9.4746 C 27 C 131.0754 69.8593 -11.0229 C 28 C 131.2629 71.2364 -11.4896 C 29 C 130.2467 71.8339 -12.3476 C 30 C 132.3680 71.9158 -11.1272 C 31 H 120.5905 65.4659 -10.0512 H 32 H 121.7125 65.1214 -8.8560 H 33 H 122.1836 63.0029 -8.2992 H 34 H 119.7480 62.2079 -10.7794 H 35 H 120.3158 61.0347 -8.4638 H 36 H 121.3362 60.8298 -9.9041 H 37 H 123.2928 60.3812 -8.5980 H 38 H 122.5936 61.0941 -7.1366 H 39 H 120.9349 59.2214 -7.0233 H 40 H 121.6805 58.4674 -8.4232 H 41 H 122.8527 58.8460 -5.6164 H 42 H 122.4336 57.3521 -6.4345 H 43 H 124.3003 58.1480 -8.1919 H 44 H 124.8937 59.1056 -6.8478 H 45 H 124.3620 56.0885 -6.5966 H 46 H 125.8292 56.6748 -7.3432 H 47 H 125.2899 57.8628 -4.5989 H 48 H 125.4615 56.1338 -4.6342 H 49 H 127.5752 57.1344 -4.1029 H 50 H 127.7079 56.2527 -5.6334 H 51 H 127.8638 58.1749 -6.8517 H 52 H 127.1377 59.1286 -5.7148 H 53 H 129.0241 59.2611 -4.3849 H 54 H 129.7746 57.8949 -5.2348 H 55 H 129.7313 59.4018 -7.3477 H 56 H 129.3746 60.7424 -6.2454 H 57 H 131.4750 60.4700 -5.0603 H 58 H 131.7874 58.9077 -5.8066 H 59 H 133.2925 60.6089 -6.7001 H 60 H 132.2684 59.9153 -7.9505 H 61 H 132.3437 62.1795 -8.4977 H 62 H 130.7672 62.0073 -7.7350 H 63 H 131.9616 62.8921 -5.5471 H 64 H 133.2933 63.3147 -6.6274 H 65 H 131.1857 64.4403 -8.0154 H 66 H 130.4976 64.5230 -6.4118 H 67 H 131.9117 66.2440 -5.7498 H 68 H 133.2956 65.6061 -6.6628 H 69 H 132.4446 66.3694 -8.6428 H 70 H 131.8797 67.8894 -9.8105 H 71 H 130.4424 69.3597 -6.9531 H 72 H 130.0005 69.8967 -9.1114 H 73 H 131.7058 70.4681 -9.0182 H 74 H 131.8900 69.2506 -11.4315 H 75 H 130.1649 69.4169 -11.4392 H 76 H 130.1390 71.2611 -13.2666 H 77 H 130.4774 72.8605 -12.6307 H 78 H 129.2840 71.8469 -11.8401 H 79 H 132.4998 72.8643 -11.4266 H 80 H 133.0425 71.4743 -10.5382 H 81 H 119.4881 63.8265 -11.1452 H 82 H 130.8294 68.0613 -5.9521 H @BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 3 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 23 24 1 24 23 25 2 25 24 26 1 26 26 27 1 27 27 28 1 28 28 29 1 29 28 30 2 30 2 31 1 31 2 32 1 32 3 33 1 33 4 34 1 34 5 35 1 35 5 36 1 36 6 37 1 37 6 38 1 38 7 39 1 39 7 40 1 40 8 41 1 41 8 42 1 42 9 43 1 43 9 44 1 44 10 45 1 45 10 46 1 46 11 47 1 47 11 48 1 48 12 49 1 49 12 50 1 50 13 51 1 51 13 52 1 52 14 53 1 53 14 54 1 54 15 55 1 55 15 56 1 56 16 57 1 57 16 58 1 58 17 59 1 59 17 60 1 60 18 61 1 61 18 62 1 62 19 63 1 63 19 64 1 64 20 65 1 65 20 66 1 66 21 67 1 67 21 68 1 68 22 69 1 69 24 70 1 70 25 71 1 71 26 72 1 72 26 73 1 73 27 74 1 74 27 75 1 75 29 76 1 76 29 77 1 77 29 78 1 78 30 79 1 79 30 80 1 80 4 81 1 81 25 82 1 @PROPERTY_DATA Total_Score | 15.1359 Crash | -2.2880 Polar | 5.6196 FragIndex | 1 FragRMSD | 0.647 @MOLECULE BindingDB_50294109 74 73 0 0 0 SMALL NO_CHARGES @ATOM 1 C 121.0863 62.0332 -9.2096 C 2 N 121.8170 62.8175 -8.4030 N 3 N 120.9367 60.6884 -9.1280 N 4 N 120.4551 62.6358 -10.2281 N 5 C 121.4446 59.7594 -8.1467 C 6 C 122.8695 60.0164 -7.5735 C 7 C 123.7811 58.7517 -7.2306 C 8 C 123.2545 57.6583 -6.2722 C 9 C 124.2721 57.0820 -5.2126 C 10 C 125.7262 56.7835 -5.7214 C 11 C 126.8116 57.4794 -4.8423 C 12 C 128.2773 57.3829 -5.3676 C 13 N 129.0323 58.5558 -4.8319 N 14 C 130.5053 58.5491 -4.9195 C 15 C 131.0906 59.1635 -6.2433 C 16 C 131.7497 60.5711 -6.1304 C 17 C 131.2456 61.6144 -7.1728 C 18 C 132.2346 62.7885 -7.4903 C 19 C 132.0719 64.1233 -6.7099 C 20 C 131.3395 65.2726 -7.4920 C 21 C 131.8595 66.7092 -7.2343 C 22 N 131.6446 67.5376 -8.3894 N 23 C 131.1041 68.7761 -8.4828 C 24 N 130.9981 69.4552 -9.6544 N 25 N 130.6915 69.4558 -7.4021 N 26 C 131.3066 68.9849 -10.9657 C 27 C 130.3616 68.1164 -11.4197 C 28 C 129.5135 67.3482 -11.8022 C 29 H 121.8820 63.7786 -8.6137 H 30 H 122.3058 62.4658 -7.6410 H 31 H 120.3397 60.3125 -9.8013 H 32 H 119.9093 62.1121 -10.8357 H 33 H 120.7310 59.7712 -7.3052 H 34 H 121.3963 58.7798 -8.6005 H 35 H 123.4442 60.6033 -8.2936 H 36 H 122.7865 60.6153 -6.6671 H 37 H 124.0349 58.2886 -8.1785 H 38 H 124.7194 59.1582 -6.8358 H 39 H 122.3696 57.9981 -5.7282 H 40 H 122.9294 56.7896 -6.8722 H 41 H 124.2897 57.7792 -4.3660 H 42 H 123.8441 56.1477 -4.8312 H 43 H 125.9062 55.6987 -5.6856 H 44 H 125.8284 57.1158 -6.7723 H 45 H 126.5606 58.5481 -4.7602 H 46 H 126.7670 57.0371 -3.8364 H 47 H 128.7260 56.4413 -5.0423 H 48 H 128.2961 57.4437 -6.4572 H 49 H 128.6935 59.3828 -5.3336 H 50 H 128.7662 58.6694 -3.8499 H 51 H 130.8764 59.1177 -4.0610 H 52 H 130.8779 57.5272 -4.7902 H 53 H 131.8558 58.4666 -6.6177 H 54 H 130.3020 59.1732 -7.0004 H 55 H 131.6030 61.0052 -5.1352 H 56 H 132.8406 60.4412 -6.2475 H 57 H 131.0587 61.0903 -8.1174 H 58 H 130.2896 62.0245 -6.8375 H 59 H 133.2566 62.4233 -7.3490 H 60 H 132.1576 62.9878 -8.5673 H 61 H 131.5724 63.9630 -5.7490 H 62 H 133.0883 64.4793 -6.4679 H 63 H 131.4425 65.0808 -8.5677 H 64 H 130.2699 65.2386 -7.2683 H 65 H 131.4104 67.1105 -6.3142 H 66 H 132.9438 66.6930 -7.0915 H 67 H 132.0246 67.1827 -9.2154 H 68 H 130.6885 70.3777 -9.5893 H 69 H 130.3767 70.3710 -7.5088 H 70 H 131.3402 69.8466 -11.6428 H 71 H 132.2872 68.5052 -10.9857 H 72 H 128.8663 66.7613 -12.0763 H 73 H 120.5766 63.5931 -10.3710 H 74 H 130.7650 69.0600 -6.5207 H @BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 3 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 23 24 1 24 23 25 2 25 24 26 1 26 26 27 1 27 27 28 3 28 2 29 1 29 2 30 1 30 3 31 1 31 4 32 1 32 5 33 1 33 5 34 1 34 6 35 1 35 6 36 1 36 7 37 1 37 7 38 1 38 8 39 1 39 8 40 1 40 9 41 1 41 9 42 1 42 10 43 1 43 10 44 1 44 11 45 1 45 11 46 1 46 12 47 1 47 12 48 1 48 13 49 1 49 13 50 1 50 14 51 1 51 14 52 1 52 15 53 1 53 15 54 1 54 16 55 1 55 16 56 1 56 17 57 1 57 17 58 1 58 18 59 1 59 18 60 1 60 19 61 1 61 19 62 1 62 20 63 1 63 20 64 1 64 21 65 1 65 21 66 1 66 22 67 1 67 24 68 1 68 25 69 1 69 26 70 1 70 26 71 1 71 28 72 1 72 4 73 1 73 25 74 1 @PROPERTY_DATA Total_Score | 13.5867 Crash | -2.9096 Polar | 5.5803 FragIndex | 1 FragRMSD | 0.989 @MOLECULE BindingDB_50294110 95 94 0 0 0 SMALL NO_CHARGES @ATOM 1 C 123.8445 66.7637 -5.8838 C 2 C 123.4809 65.3453 -5.9173 C 3 C 123.1873 64.7840 -7.1083 C 4 C 122.7478 63.4180 -7.3859 C 5 N 121.7713 63.4508 -8.4516 N 6 C 121.1602 62.4325 -9.1127 C 7 N 121.0464 61.1068 -8.8279 N 8 C 121.3153 60.4471 -7.5941 C 9 C 122.4173 59.3856 -7.7779 C 10 C 122.8331 58.6805 -6.4605 C 11 C 123.8967 57.5792 -6.7157 C 12 C 125.1978 57.7478 -5.8832 C 13 C 126.2967 56.7298 -6.2918 C 14 C 127.5817 56.7360 -5.4218 C 15 C 128.0910 58.1250 -4.9614 C 16 N 128.6985 58.9690 -6.0267 N 17 C 130.1783 59.0469 -6.0797 C 18 C 130.6417 60.3728 -6.7406 C 19 C 132.1860 60.5079 -6.8517 C 20 C 132.7113 61.8918 -7.3468 C 21 C 132.4412 63.0929 -6.3844 C 22 C 131.1823 63.9449 -6.7025 C 23 C 131.3775 65.1014 -7.7229 C 24 C 132.1253 66.3449 -7.1649 C 25 N 131.8096 67.5130 -7.9356 N 26 C 131.7409 68.8049 -7.5027 C 27 N 131.2616 69.7980 -8.2928 N 28 C 130.7863 69.6815 -9.6394 C 29 C 131.8751 69.8930 -10.5829 C 30 C 132.4766 71.0715 -10.8640 C 31 C 133.6869 71.0575 -11.6867 C 32 C 123.4660 64.5815 -4.6681 C 33 N 120.5300 62.7969 -10.2394 N 34 N 132.1729 69.1865 -6.2826 N 35 C 131.9771 72.3357 -10.3225 C 36 H 124.6260 66.9713 -6.6188 H 37 H 124.2260 67.0931 -4.9135 H 38 H 122.9715 67.3702 -6.1271 H 39 H 123.3224 65.3557 -7.9093 H 40 H 123.6140 62.8357 -7.7169 H 41 H 122.3266 62.9388 -6.4923 H 42 H 121.5751 64.3275 -8.8121 H 43 H 120.6256 60.5662 -9.5145 H 44 H 121.5609 61.1691 -6.8299 H 45 H 120.4065 59.9377 -7.2792 H 46 H 122.0230 58.6177 -8.4530 H 47 H 123.3062 59.8396 -8.2392 H 48 H 123.2444 59.4272 -5.7799 H 49 H 121.9474 58.2371 -5.9923 H 50 H 123.4537 56.6034 -6.4835 H 51 H 124.1554 57.6025 -7.7783 H 52 H 125.5591 58.7617 -6.0469 H 53 H 124.9753 57.6221 -4.8178 H 54 H 125.8682 55.7236 -6.2608 H 55 H 126.5919 56.9155 -7.3271 H 56 H 127.3996 56.1187 -4.5383 H 57 H 128.3817 56.2583 -5.9883 H 58 H 127.2448 58.6680 -4.5518 H 59 H 128.7848 57.9774 -4.1328 H 60 H 128.3679 58.6633 -6.9415 H 61 H 128.3538 59.9224 -5.8911 H 62 H 130.5791 59.0214 -5.0635 H 63 H 130.5656 58.1923 -6.6355 H 64 H 130.1946 60.4638 -7.7346 H 65 H 130.2674 61.1855 -6.1254 H 66 H 132.6365 60.3030 -5.8751 H 67 H 132.5454 59.7437 -7.5462 H 68 H 133.7965 61.7939 -7.4441 H 69 H 132.3204 62.1039 -8.3494 H 70 H 132.3378 62.7171 -5.3649 H 71 H 133.3102 63.7552 -6.3747 H 72 H 130.3913 63.2960 -7.0757 H 73 H 130.8129 64.3765 -5.7711 H 74 H 131.9039 64.7225 -8.6031 H 75 H 130.3758 65.4130 -8.0436 H 76 H 131.8703 66.4755 -6.1121 H 77 H 133.2013 66.1701 -7.2227 H 78 H 131.5776 67.3392 -8.8627 H 79 H 131.2231 70.6857 -7.9018 H 80 H 130.3401 68.6966 -9.7971 H 81 H 129.9886 70.4127 -9.8110 H 82 H 132.2156 69.0749 -11.0361 H 83 H 134.4854 70.5231 -11.1668 H 84 H 134.0564 72.0578 -11.9156 H 85 H 133.4936 70.5602 -12.6379 H 86 H 123.5879 65.2244 -3.7977 H 87 H 124.2697 63.8470 -4.6740 H 88 H 122.5168 64.0668 -4.5353 H 89 H 120.1047 62.1261 -10.7922 H 90 H 132.1496 70.1270 -6.0292 H 91 H 130.9413 72.4788 -10.6293 H 92 H 132.5387 73.2009 -10.6781 H 93 H 132.0301 72.3317 -9.2338 H 94 H 120.5200 63.7253 -10.5264 H 95 H 132.5250 68.5293 -5.6598 H @BOND 1 1 2 1 2 2 3 2 3 2 32 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 33 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 24 25 1 27 25 26 1 28 26 27 1 29 26 34 2 30 27 28 1 31 28 29 1 32 29 30 2 33 30 31 1 34 30 35 1 35 1 36 1 36 1 37 1 37 1 38 1 38 3 39 1 39 4 40 1 40 4 41 1 41 5 42 1 42 7 43 1 43 8 44 1 44 8 45 1 45 9 46 1 46 9 47 1 47 10 48 1 48 10 49 1 49 11 50 1 50 11 51 1 51 12 52 1 52 12 53 1 53 13 54 1 54 13 55 1 55 14 56 1 56 14 57 1 57 15 58 1 58 15 59 1 59 16 60 1 60 16 61 1 61 17 62 1 62 17 63 1 63 18 64 1 64 18 65 1 65 19 66 1 66 19 67 1 67 20 68 1 68 20 69 1 69 21 70 1 70 21 71 1 71 22 72 1 72 22 73 1 73 23 74 1 74 23 75 1 75 24 76 1 76 24 77 1 77 25 78 1 78 27 79 1 79 28 80 1 80 28 81 1 81 29 82 1 82 31 83 1 83 31 84 1 84 31 85 1 85 32 86 1 86 32 87 1 87 32 88 1 88 33 89 1 89 34 90 1 90 35 91 1 91 35 92 1 92 35 93 1 93 33 94 1 94 34 95 1 @PROPERTY_DATA Total_Score | 15.0023 Crash | -3.5373 Polar | 4.5907 FragIndex | 1 FragRMSD | 0.796 @MOLECULE BindingDB_50294112 41 40 0 0 0 SMALL NO_CHARGES @ATOM 1 N 131.5599 60.9858 -6.0092 N 2 C 131.3214 61.8414 -7.1832 C 3 C 132.2203 63.0966 -7.2055 C 4 C 131.7826 64.2352 -6.2342 C 5 C 132.3820 65.6416 -6.5689 C 6 C 131.3695 66.6243 -7.2251 C 7 N 131.7680 67.9820 -7.1190 N 8 C 131.4632 69.0365 -7.9302 C 9 N 130.8448 68.8874 -9.1387 N 10 N 131.8272 70.2261 -7.4647 N 11 C 130.6281 69.9067 -10.1175 C 12 C 131.8574 70.1091 -10.8631 C 13 C 132.5320 71.2625 -11.0541 C 14 C 133.8170 71.2007 -11.7582 C 15 C 132.0106 72.5534 -10.5981 C 16 H 132.5278 60.6630 -6.0226 H 17 H 130.9327 60.1822 -6.0450 H 18 H 131.3778 61.5177 -5.1536 H 19 H 131.5304 61.2454 -8.0743 H 20 H 130.2673 62.1276 -7.2089 H 21 H 133.2492 62.8067 -6.9651 H 22 H 132.2060 63.4887 -8.2339 H 23 H 130.6846 64.2654 -6.2228 H 24 H 132.0901 63.9502 -5.2208 H 25 H 132.7576 66.0814 -5.6411 H 26 H 133.2451 65.5511 -7.2440 H 27 H 131.2290 66.2864 -8.2652 H 28 H 130.4131 66.5470 -6.7128 H 29 H 132.1811 68.2328 -6.2612 H 30 H 130.5807 68.0054 -9.4024 H 31 H 131.5419 71.0394 -7.9095 H 32 H 129.8749 69.5312 -10.8077 H 33 H 130.2183 70.7923 -9.6319 H 34 H 132.2326 69.2832 -11.2860 H 35 H 134.5475 70.6778 -11.1389 H 36 H 134.2197 72.1869 -11.9901 H 37 H 133.7099 70.6597 -12.6998 H 38 H 131.0053 72.7150 -10.9920 H 39 H 132.6204 73.4034 -10.9238 H 40 H 131.9776 72.5836 -9.5096 H 41 H 132.2351 70.2999 -6.5786 H @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 10 2 10 9 11 1 11 11 12 1 12 12 13 2 13 13 14 1 14 13 15 1 15 1 16 1 16 1 17 1 17 1 18 1 18 2 19 1 19 2 20 1 20 3 21 1 21 3 22 1 22 4 23 1 23 4 24 1 24 5 25 1 25 5 26 1 26 6 27 1 27 6 28 1 28 7 29 1 29 9 30 1 30 10 31 1 31 11 32 1 32 11 33 1 33 12 34 1 34 14 35 1 35 14 36 1 36 14 37 1 37 15 38 1 38 15 39 1 39 15 40 1 40 10 41 1 @PROPERTY_DATA Total_Score | 7.5726 Crash | -1.7004 Polar | 2.1771 FragIndex | 1 FragRMSD | 0.801 @MOLECULE BindingDB_50294113 44 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C 126.0248 57.1739 -6.6216 C 2 C 124.6511 57.3689 -5.9213 C 3 C 123.9403 58.7110 -6.3055 C 4 C 122.3765 58.6623 -6.3343 C 5 C 121.7185 59.1771 -7.6598 C 6 C 122.2345 60.5784 -8.1330 C 7 N 126.9975 58.2109 -6.2492 N 8 N 121.3710 61.1724 -9.1162 N 9 C 121.1364 62.4977 -9.3041 C 10 N 121.6997 63.4744 -8.5422 N 11 N 120.2649 62.7915 -10.2856 N 12 C 121.4275 64.8816 -8.6327 C 13 C 122.3239 65.6988 -7.8256 C 14 C 122.4647 67.0445 -7.9001 C 15 C 123.3373 67.7144 -6.9386 C 16 C 121.7567 67.8431 -8.9046 C 17 H 126.4361 56.1966 -6.3670 H 18 H 125.8815 57.2197 -7.7054 H 19 H 124.0282 56.5019 -6.1806 H 20 H 124.8060 57.3347 -4.8345 H 21 H 124.2341 59.4612 -5.5582 H 22 H 124.3033 59.0767 -7.2699 H 23 H 122.0377 57.6378 -6.1417 H 24 H 121.9985 59.2937 -5.5180 H 25 H 121.8915 58.4332 -8.4560 H 26 H 120.6391 59.2300 -7.4751 H 27 H 122.3295 61.2443 -7.2625 H 28 H 123.2264 60.4621 -8.5817 H 29 H 126.5661 59.1290 -6.2549 H 30 H 127.7566 58.2132 -6.9237 H 31 H 127.3738 58.0221 -5.3220 H 32 H 120.9238 60.5727 -9.7350 H 33 H 122.3450 63.1997 -7.8674 H 34 H 120.0538 63.7110 -10.5038 H 35 H 121.5038 65.1937 -9.6724 H 36 H 120.4054 65.0565 -8.2924 H 37 H 122.8837 65.2229 -7.1521 H 38 H 122.9569 67.5656 -5.9253 H 39 H 123.4190 68.7965 -7.1039 H 40 H 124.3456 67.3052 -6.9982 H 41 H 122.0757 67.5446 -9.9032 H 42 H 121.9432 68.9138 -8.8106 H 43 H 120.6804 67.6962 -8.8156 H 44 H 119.8589 62.0873 -10.8035 H @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 8 1 8 8 9 1 9 9 10 1 10 9 11 2 11 10 12 1 12 12 13 1 13 13 14 2 14 14 15 1 15 14 16 1 16 1 17 1 17 1 18 1 18 2 19 1 19 2 20 1 20 3 21 1 21 3 22 1 22 4 23 1 23 4 24 1 24 5 25 1 25 5 26 1 26 6 27 1 27 6 28 1 28 7 29 1 29 7 30 1 30 7 31 1 31 8 32 1 32 10 33 1 33 11 34 1 34 12 35 1 35 12 36 1 36 13 37 1 37 15 38 1 38 15 39 1 39 15 40 1 40 16 41 1 41 16 42 1 42 16 43 1 43 11 44 1 @PROPERTY_DATA Total_Score | 6.7303 Crash | -0.9703 Polar | 4.0299 FragIndex | 1 FragRMSD | 0.401 @MOLECULE BindingDB_50294114 32 31 0 0 0 SMALL NO_CHARGES @ATOM 1 C 123.8889 57.9458 -6.8007 C 2 C 122.5635 58.6680 -6.4406 C 3 C 121.7510 59.2011 -7.6581 C 4 C 122.3079 60.5370 -8.2213 C 5 N 121.3851 61.1680 -9.1181 N 6 C 121.1329 62.4907 -9.2591 C 7 N 120.2462 62.7871 -10.2301 N 8 N 121.7402 63.4513 -8.5092 N 9 N 124.9143 58.1367 -5.7642 N 10 C 121.5299 64.8691 -8.5706 C 11 C 122.6847 65.6011 -8.0691 C 12 C 122.8153 66.9280 -8.2090 C 13 H 123.7058 56.8722 -6.9104 H 14 H 124.3034 58.3130 -7.7423 H 15 H 121.9416 57.9677 -5.8781 H 16 H 122.7743 59.5040 -5.7675 H 17 H 121.7364 58.4423 -8.4426 H 18 H 120.7192 59.3555 -7.3319 H 19 H 122.5560 61.1963 -7.3852 H 20 H 123.2189 60.3374 -8.7845 H 21 H 120.9615 60.5884 -9.7692 H 22 H 120.0170 63.7057 -10.4325 H 23 H 122.4018 63.1463 -7.8676 H 24 H 125.1502 59.1303 -5.7021 H 25 H 125.7499 57.6046 -6.0123 H 26 H 124.5599 57.8114 -4.8650 H 27 H 121.3245 65.1819 -9.5984 H 28 H 120.6619 65.1176 -7.9555 H 29 H 123.4369 65.0918 -7.6627 H 30 H 123.6382 67.3762 -7.8786 H 31 H 122.1061 67.4776 -8.6342 H 32 H 119.8604 62.0670 -10.7542 H @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 2 8 6 8 1 9 8 10 1 10 10 11 1 11 11 12 2 12 1 13 1 13 1 14 1 14 2 15 1 15 2 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 5 21 1 21 7 22 1 22 8 23 1 23 9 24 1 24 9 25 1 25 9 26 1 26 10 27 1 27 10 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 7 32 1 @PROPERTY_DATA Total_Score | 5.3825 Crash | -0.6119 Polar | 3.2415 FragIndex | 1 FragRMSD | 0.229