@MOLECULE BindingDB_30178 37 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 235.8042 82.8725 183.8615 C 2 C 236.6965 83.9288 183.5483 C 3 N 236.1663 85.1399 183.2263 N 4 C 234.8390 85.3953 183.1919 C 5 C 233.9298 84.3698 183.4923 C 6 C 234.3997 83.0752 183.8318 C 7 C 233.5080 82.0011 184.1303 C 8 C 232.7866 80.0014 184.7627 C 9 N 233.8697 80.7699 184.5571 N 10 C 232.1101 81.9977 184.0492 C 11 C 231.2503 78.0820 185.3877 C 12 C 232.7209 78.6042 185.2291 C 13 C 231.6596 80.7467 184.4506 C 14 C 230.3911 80.2189 184.5461 C 15 N 230.2020 78.9840 184.9907 N 16 O 229.4169 80.8750 184.2065 O 17 C 238.1133 83.7894 183.5472 C 18 C 240.3045 84.3646 182.5894 C 19 C 240.9434 83.5510 183.5404 C 20 C 240.1795 82.8615 184.4985 C 21 C 238.7765 82.9751 184.4983 C 22 C 238.9028 84.4825 182.5949 C 23 H 236.1874 81.9460 184.0768 H 24 H 234.5068 86.3298 182.9544 H 25 H 232.9350 84.5871 183.4613 H 26 H 234.7842 80.4786 184.7030 H 27 H 231.5041 82.7622 183.7457 H 28 H 231.1317 77.1661 184.8048 H 29 H 231.0712 77.8259 186.4363 H 30 H 233.2588 77.9773 184.5101 H 31 H 233.2374 78.5370 186.1899 H 32 H 229.2891 78.6601 185.0555 H 33 H 240.8565 84.8594 181.8845 H 34 H 241.9610 83.4584 183.5320 H 35 H 240.6456 82.2831 185.2012 H 36 H 238.2469 82.4768 185.2162 H 37 H 238.4613 85.0559 181.8739 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 1 23 1 27 4 24 1 28 5 25 1 29 9 26 1 30 10 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 18 33 1 37 19 34 1 38 20 35 1 39 21 36 1 40 22 37 1 @PROPERTY_DATA Total_Score | 7.1668 Crash | -0.3822 Polar | 2.4552 FragIndex | 1 FragRMSD | 0.410 @MOLECULE BindingDB_30179 36 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C 237.5549 82.5508 184.4383 C 2 C 236.3594 82.9250 183.7760 C 3 N 236.4999 83.7195 182.6736 N 4 C 237.6872 84.1554 182.1801 C 5 C 238.8822 83.7926 182.8225 C 6 C 238.8304 82.9726 183.9784 C 7 C 240.0056 82.5802 184.6874 C 8 C 241.2896 81.5921 186.1977 C 9 N 240.0310 81.7776 185.7754 N 10 C 241.3322 82.9333 184.4222 C 11 C 243.3200 80.8147 187.4905 C 12 C 241.7592 80.8082 187.3553 C 13 C 242.1376 82.3127 185.3682 C 14 C 243.4993 82.3361 185.5687 C 15 N 244.0442 81.6405 186.5584 N 16 O 244.2264 82.9873 184.8361 O 17 C 235.0409 82.5287 184.2043 C 18 C 232.6064 82.8705 184.1706 C 19 N 232.4361 81.8002 184.9842 N 20 C 233.4836 81.0643 185.4297 C 21 C 234.7972 81.4001 185.0397 C 22 C 233.8999 83.2570 183.7745 C 23 H 237.4938 81.9881 185.2861 H 24 H 237.7053 84.7429 181.3422 H 25 H 239.7665 84.1395 182.4432 H 26 H 239.2515 81.3881 186.2030 H 27 H 241.6671 83.5444 183.6771 H 28 H 243.5877 81.1456 188.4961 H 29 H 243.6921 79.7953 187.3706 H 30 H 241.3069 81.2320 188.2555 H 31 H 241.4021 79.7817 187.2464 H 32 H 245.0094 81.6746 186.6500 H 33 H 231.7901 83.3947 183.8503 H 34 H 233.3062 80.2517 186.0258 H 35 H 235.5575 80.7921 185.3474 H 36 H 233.9887 84.0706 183.1629 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 1 23 1 27 4 24 1 28 5 25 1 29 9 26 1 30 10 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 18 33 1 37 20 34 1 38 21 35 1 39 22 36 1 @PROPERTY_DATA Total_Score | 2.3403 Crash | -0.4109 Polar | 0.0000 FragIndex | 1 FragRMSD | 1.411 @MOLECULE BindingDB_30180 36 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C 237.0621 82.4334 184.3518 C 2 C 235.7350 82.6604 183.9060 C 3 N 235.5468 83.5964 182.9352 N 4 C 236.5478 84.3129 182.3725 C 5 C 237.8688 84.1128 182.7990 C 6 C 238.1521 83.1616 183.8085 C 7 C 239.4810 82.9375 184.2769 C 8 C 241.1771 82.0497 185.3926 C 9 N 239.8519 82.0007 185.1762 N 10 C 240.6486 83.6211 183.9108 C 11 C 243.5133 81.5876 186.2541 C 12 C 241.9923 81.2169 186.2942 C 13 C 241.7090 83.0652 184.6129 C 14 C 243.0530 83.3699 184.6296 C 15 N 243.8878 82.6822 185.3973 N 16 O 243.5009 84.2764 183.9431 O 17 C 234.5944 81.9775 184.4254 C 18 C 233.4678 79.9379 185.2192 C 19 C 232.2932 80.6805 185.4150 C 20 N 232.2816 82.0027 185.1208 N 21 C 233.3692 82.6582 184.6397 C 22 C 234.6136 80.5903 184.7240 C 23 H 237.2308 81.7647 185.1065 H 24 H 236.3378 84.9933 181.6392 H 25 H 238.6047 84.6689 182.3623 H 26 H 239.2503 81.3733 185.6092 H 27 H 240.7299 84.3970 183.2521 H 28 H 243.8462 81.8391 187.2632 H 29 H 244.0850 80.7153 185.9305 H 30 H 241.6089 81.3427 187.3102 H 31 H 241.8585 80.1703 186.0101 H 32 H 244.8252 82.9317 185.3763 H 33 H 233.4883 78.9358 185.4194 H 34 H 231.4494 80.2312 185.7746 H 35 H 233.2822 83.6603 184.4604 H 36 H 235.4500 80.0293 184.5531 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 1 23 1 27 4 24 1 28 5 25 1 29 9 26 1 30 10 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 18 33 1 37 19 34 1 38 21 35 1 39 22 36 1 @PROPERTY_DATA Total_Score | 2.0224 Crash | -0.4470 Polar | 0.0038 FragIndex | 1 FragRMSD | 1.336 @MOLECULE BindingDB_30181 35 38 0 0 0 SMALL NO_CHARGES @ATOM 1 C 235.7247 83.0345 184.1360 C 2 C 236.6506 83.9856 183.6385 C 3 N 236.1554 85.1558 183.1525 N 4 C 234.8389 85.4639 183.1169 C 5 C 233.8958 84.5324 183.5763 C 6 C 234.3312 83.2889 184.0891 C 7 C 233.4044 82.2963 184.5114 C 8 C 232.6367 80.4353 185.4220 C 9 N 233.7165 81.2123 185.2509 N 10 C 232.0429 82.1975 184.1986 C 11 C 231.1055 78.5271 186.0769 C 12 C 232.5470 79.1379 186.1188 C 13 C 231.5666 81.0153 184.7501 C 14 C 230.3384 80.3970 184.6792 C 15 N 230.1324 79.2327 185.2816 N 16 O 229.4202 80.8968 184.0408 O 17 C 238.0574 83.7642 183.5922 C 18 N 240.0916 82.7787 184.4550 N 19 C 240.8249 83.3975 183.4963 C 20 N 240.2042 84.1930 182.5845 N 21 C 238.8635 84.3872 182.6086 C 22 C 238.7440 82.9346 184.5174 C 23 H 236.0644 82.1305 184.4740 H 24 H 234.5399 86.3699 182.7550 H 25 H 232.9022 84.7712 183.5253 H 26 H 234.5988 81.0065 185.5944 H 27 H 231.4948 82.8389 183.6285 H 28 H 231.1663 77.5025 185.6954 H 29 H 230.7054 78.4841 187.0948 H 30 H 233.2514 78.4532 185.6361 H 31 H 232.8645 79.2708 187.1591 H 32 H 229.2555 78.8274 185.1964 H 33 H 241.8357 83.2642 183.4554 H 34 H 238.4539 84.9928 181.8931 H 35 H 238.2403 82.4479 185.2580 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 1 23 1 27 4 24 1 28 5 25 1 29 9 26 1 30 10 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 19 33 1 37 21 34 1 38 22 35 1 @PROPERTY_DATA Total_Score | 6.9550 Crash | -0.4841 Polar | 2.4816 FragIndex | 1 FragRMSD | 0.225 @MOLECULE BindingDB_30190 37 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 239.1855 82.8417 184.0299 C 2 C 240.5606 83.0974 183.8649 C 3 N 240.9610 84.0461 182.9874 N 4 C 240.0954 84.7422 182.2182 C 5 C 238.7157 84.4878 182.3112 C 6 C 238.2326 83.5611 183.2675 C 7 C 236.8344 83.3836 183.4517 C 8 C 234.6555 83.5494 183.1248 C 9 N 235.8687 83.9228 182.6854 N 10 C 236.1911 82.6332 184.4428 C 11 C 232.1618 83.1905 183.3343 C 12 C 233.3368 83.8702 182.5546 C 13 C 234.8234 82.7467 184.2405 C 14 C 233.7577 82.2056 184.9130 C 15 N 232.5216 82.4057 184.4853 N 16 O 233.9315 81.4932 185.8913 O 17 C 241.5486 82.4069 184.5817 C 18 C 243.1786 82.3298 186.4051 C 19 C 243.5427 81.0249 186.0232 C 20 C 242.9347 80.4171 184.9081 C 21 C 241.9335 81.1052 184.1918 C 22 C 242.1908 83.0226 185.6777 C 23 Cl 243.3630 78.8484 184.4479 Cl 24 H 238.8890 82.1521 184.7193 H 25 H 240.4591 85.4501 181.5872 H 26 H 238.0826 85.0048 181.6973 H 27 H 236.0221 84.4899 181.9118 H 28 H 236.6276 82.0899 185.1888 H 29 H 231.4640 83.9609 183.6713 H 30 H 231.6159 82.5297 182.6555 H 31 H 233.2120 84.9570 182.5596 H 32 H 233.3353 83.5333 181.5139 H 33 H 231.8006 81.9770 184.9757 H 34 H 243.6249 82.7753 187.2060 H 35 H 244.2578 80.5268 186.5580 H 36 H 241.4986 80.6572 183.3808 H 37 H 241.9312 83.9663 185.9697 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 20 23 1 27 1 24 1 28 4 25 1 29 5 26 1 30 9 27 1 31 10 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 15 33 1 37 18 34 1 38 19 35 1 39 21 36 1 40 22 37 1 @PROPERTY_DATA Total_Score | 1.9071 Crash | -1.7961 Polar | 0.0007 FragIndex | 1 FragRMSD | 1.197 @MOLECULE BindingDB_30191 37 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 239.1960 82.8826 183.9825 C 2 C 240.5711 83.1363 183.7885 C 3 N 240.9609 84.0794 182.8968 N 4 C 240.0812 84.7884 182.1572 C 5 C 238.7018 84.5523 182.2949 C 6 C 238.2312 83.6112 183.2439 C 7 C 236.8334 83.4175 183.4340 C 8 C 234.6426 83.5833 183.1543 C 9 N 235.8471 83.9858 182.7073 N 10 C 236.2116 82.6199 184.4003 C 11 C 232.1597 83.1530 183.3817 C 12 C 233.3080 83.9092 182.6254 C 13 C 234.8410 82.7300 184.2282 C 14 C 233.7943 82.1354 184.8972 C 15 N 232.5460 82.3384 184.5000 N 16 O 233.9963 81.3989 185.8476 O 17 C 241.5712 82.4288 184.4782 C 18 C 243.2435 82.3260 186.2598 C 19 C 243.5524 81.0027 185.8926 C 20 C 242.8848 80.3969 184.8134 C 21 C 241.8937 81.1050 184.1102 C 22 C 242.2635 83.0411 185.5453 C 23 Cl 244.7257 80.1329 186.7508 Cl 24 H 238.9151 82.1824 184.6711 H 25 H 240.4322 85.4832 181.5021 H 26 H 238.0552 85.0789 181.7079 H 27 H 235.9789 84.5802 181.9502 H 28 H 236.6656 82.0387 185.1036 H 29 H 231.4345 83.8823 183.7482 H 30 H 231.6410 82.4952 182.6808 H 31 H 233.1634 84.9871 182.7096 H 32 H 233.2895 83.6454 181.5651 H 33 H 231.8418 81.8792 184.9856 H 34 H 243.7274 82.7747 187.0410 H 35 H 243.0944 79.4311 184.5432 H 36 H 241.4150 80.6471 183.3298 H 37 H 242.0448 83.9981 185.8338 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 19 23 1 26 20 21 2 27 1 24 1 28 4 25 1 29 5 26 1 30 9 27 1 31 10 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 15 33 1 37 18 34 1 38 20 35 1 39 21 36 1 40 22 37 1 @PROPERTY_DATA Total_Score | 2.0285 Crash | -1.6404 Polar | 0.0007 FragIndex | 1 FragRMSD | 1.188 @MOLECULE BindingDB_30192 37 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 239.1966 82.9971 184.0605 C 2 C 240.5647 83.2599 183.8212 C 3 N 240.9312 84.1258 182.8412 N 4 C 240.0206 84.7577 182.0647 C 5 C 238.6474 84.5214 182.2584 C 6 C 238.2072 83.6379 183.2755 C 7 C 236.8167 83.4159 183.4827 C 8 C 234.6273 83.5926 183.1972 C 9 N 235.8317 83.9852 182.7539 N 10 C 236.1875 82.6126 184.4422 C 11 C 232.1370 83.2263 183.4251 C 12 C 233.3037 83.9518 182.6676 C 13 C 234.8157 82.7330 184.2686 C 14 C 233.7520 82.1695 184.9388 C 15 N 232.5067 82.4104 184.5470 N 16 O 233.9331 81.4364 185.9016 O 17 C 241.5891 82.6015 184.5086 C 18 C 243.3444 82.6398 186.2121 C 19 C 243.6570 81.3015 185.9203 C 20 C 242.9549 80.6142 184.9101 C 21 C 241.9209 81.2592 184.2034 C 22 C 242.3233 83.2937 185.4955 C 23 F 241.2845 80.5992 183.2721 F 24 H 238.9322 82.3335 184.7955 H 25 H 240.3474 85.3959 181.3408 H 26 H 237.9831 85.0000 181.6462 H 27 H 235.9725 84.5807 181.9996 H 28 H 236.6376 82.0258 185.1429 H 29 H 231.4234 83.9714 183.7722 H 30 H 231.6112 82.5717 182.7246 H 31 H 233.1849 85.0364 182.7557 H 32 H 233.2792 83.6946 181.6102 H 33 H 231.7885 81.9791 185.0451 H 34 H 243.8507 83.1345 186.9494 H 35 H 244.3996 80.8253 186.4405 H 36 H 243.1982 79.6444 184.6926 H 37 H 242.1123 84.2684 185.7134 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 21 23 1 27 1 24 1 28 4 25 1 29 5 26 1 30 9 27 1 31 10 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 15 33 1 37 18 34 1 38 19 35 1 39 20 36 1 40 22 37 1 @PROPERTY_DATA Total_Score | 2.1197 Crash | -2.0182 Polar | 0.0011 FragIndex | 1 FragRMSD | 1.158 @MOLECULE BindingDB_30193 37 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 239.1904 82.9735 184.0177 C 2 C 240.5531 83.2373 183.7696 C 3 N 240.9119 84.1254 182.8163 N 4 C 240.0052 84.7820 182.0609 C 5 C 238.6329 84.5398 182.2513 C 6 C 238.2002 83.6389 183.2552 C 7 C 236.8115 83.4271 183.4827 C 8 C 234.6262 83.5902 183.1970 C 9 N 235.8263 83.9989 182.7599 N 10 C 236.1912 82.6138 184.4382 C 11 C 232.1420 83.1990 183.4174 C 12 C 233.3005 83.9160 182.6475 C 13 C 234.8189 82.7293 184.2676 C 14 C 233.7600 82.1559 184.9346 C 15 N 232.5151 82.3858 184.5427 N 16 O 233.9467 81.4343 185.9012 O 17 C 241.5705 82.6032 184.4789 C 18 C 243.3305 82.6732 186.1766 C 19 C 243.6673 81.3416 185.8770 C 20 C 242.9531 80.6323 184.8909 C 21 C 241.9047 81.2628 184.1919 C 22 C 242.2885 83.3073 185.4727 C 23 F 243.2633 79.3916 184.6236 F 24 H 238.9336 82.3029 184.7459 H 25 H 240.3285 85.4324 181.3456 H 26 H 237.9658 85.0392 181.6567 H 27 H 235.9646 84.5966 182.0077 H 28 H 236.6487 82.0192 185.1310 H 29 H 231.4366 83.9549 183.7718 H 30 H 231.6010 82.5508 182.7237 H 31 H 233.1714 84.9997 182.6895 H 32 H 233.2940 83.6155 181.5972 H 33 H 231.8020 81.9556 185.0378 H 34 H 243.8317 83.1758 186.9122 H 35 H 244.4268 80.8820 186.3883 H 36 H 241.3798 80.7363 183.4920 H 37 H 242.0552 84.2784 185.6945 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 20 23 1 27 1 24 1 28 4 25 1 29 5 26 1 30 9 27 1 31 10 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 15 33 1 37 18 34 1 38 19 35 1 39 21 36 1 40 22 37 1 @PROPERTY_DATA Total_Score | 1.8391 Crash | -2.0426 Polar | 0.0011 FragIndex | 1 FragRMSD | 1.153 @MOLECULE BindingDB_30194 37 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 239.2067 82.9798 184.0159 C 2 C 240.5711 83.2483 183.7878 C 3 N 240.9370 84.1290 182.8250 N 4 C 240.0338 84.7519 182.0375 C 5 C 238.6647 84.4946 182.2008 C 6 C 238.2230 83.6211 183.2290 C 7 C 236.8373 83.4424 183.4694 C 8 C 234.6502 83.6747 183.2763 C 9 N 235.8405 84.0572 182.7936 N 10 C 236.2273 82.6458 184.4460 C 11 C 232.1753 83.2337 183.4896 C 12 C 233.3170 84.0498 182.7871 C 13 C 234.8568 82.8008 184.3335 C 14 C 233.8071 82.2518 185.0331 C 15 N 232.5590 82.4621 184.6456 N 16 O 234.0099 81.5453 186.0105 O 17 C 241.5880 82.6213 184.5243 C 18 C 243.3263 82.7005 186.2464 C 19 C 243.6701 81.3675 185.9610 C 20 C 242.9746 80.6532 184.9649 C 21 C 241.9416 81.2802 184.2435 C 22 C 242.2922 83.3270 185.5210 C 23 F 244.6298 80.7816 186.6264 F 24 H 238.9486 82.3335 184.7663 H 25 H 240.3620 85.3993 181.3251 H 26 H 237.9993 84.9576 181.5774 H 27 H 235.9580 84.6591 182.0411 H 28 H 236.6938 82.0241 185.1112 H 29 H 231.3897 83.9278 183.7945 H 30 H 231.7420 82.5379 182.7730 H 31 H 233.1793 85.1179 182.9595 H 32 H 233.2903 83.8690 181.7068 H 33 H 231.8524 82.0189 185.1389 H 34 H 243.8255 83.2193 186.9737 H 35 H 243.2241 79.6837 184.7516 H 36 H 241.4471 80.7503 183.5206 H 37 H 242.0490 84.2950 185.7420 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 19 23 1 26 20 21 2 27 1 24 1 28 4 25 1 29 5 26 1 30 9 27 1 31 10 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 15 33 1 37 18 34 1 38 20 35 1 39 21 36 1 40 22 37 1 @PROPERTY_DATA Total_Score | 2.1041 Crash | -1.9774 Polar | 0.0019 FragIndex | 1 FragRMSD | 1.162 @MOLECULE BindingDB_30195 40 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C 235.7389 82.9170 183.9614 C 2 C 236.6705 83.9198 183.5745 C 3 N 236.1465 85.1249 183.2093 N 4 C 234.8231 85.4140 183.1577 C 5 C 233.8870 84.4173 183.4832 C 6 C 234.3404 83.1418 183.8879 C 7 C 233.4311 82.0902 184.2021 C 8 C 232.7391 80.0603 184.7420 C 9 N 233.8084 80.8316 184.5129 N 10 C 232.0320 82.1031 184.2065 C 11 C 231.2751 78.1532 185.4648 C 12 C 232.7081 78.6248 185.0700 C 13 C 231.6041 80.8235 184.5349 C 14 C 230.3515 80.2517 184.6086 C 15 N 230.2027 78.9931 185.0031 N 16 O 229.3597 80.8871 184.2795 O 17 C 238.0982 83.7435 183.5621 C 18 C 240.2073 82.8395 184.4868 C 19 C 240.9762 83.5149 183.5122 C 20 C 240.2813 84.2640 182.5408 C 21 C 238.8825 84.3689 182.5597 C 22 C 238.8016 82.9532 184.5083 C 23 C 242.4634 83.4394 183.5297 C 24 F 243.0786 84.1999 182.5621 F 25 F 242.9474 83.8821 184.7343 F 26 F 242.8754 82.1428 183.3413 F 27 H 236.0836 82.0233 184.3120 H 28 H 234.5228 86.3425 182.8651 H 29 H 232.8969 84.6379 183.4074 H 30 H 234.7235 80.5168 184.5486 H 31 H 231.4192 82.8912 183.9862 H 32 H 231.1078 77.1458 185.0787 H 33 H 231.2021 78.1073 186.5543 H 34 H 233.0545 78.0708 184.1949 H 35 H 233.4013 78.4326 185.8980 H 36 H 229.3035 78.6373 185.0585 H 37 H 240.6648 82.2544 185.1905 H 38 H 240.7913 84.7712 181.8112 H 39 H 238.4528 84.9477 181.8421 H 40 H 238.3039 82.4172 185.2220 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 19 23 1 26 20 21 2 27 23 24 1 28 23 25 1 29 23 26 1 30 1 27 1 31 4 28 1 32 5 29 1 33 9 30 1 34 10 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 18 37 1 41 20 38 1 42 21 39 1 43 22 40 1 @PROPERTY_DATA Total_Score | 7.6425 Crash | -0.4594 Polar | 2.4675 FragIndex | 1 FragRMSD | 0.432 @MOLECULE BindingDB_30196 38 41 0 0 0 SMALL NO_CHARGES @ATOM 1 C 235.8212 82.7943 183.8561 C 2 C 236.7037 83.8614 183.5591 C 3 N 236.1543 85.0746 183.2740 N 4 C 234.8220 85.3189 183.2718 C 5 C 233.9257 84.2754 183.5564 C 6 C 234.4149 82.9800 183.8518 C 7 C 233.5317 81.8918 184.1221 C 8 C 232.8386 79.8745 184.7247 C 9 N 233.9095 80.6679 184.5566 N 10 C 232.1362 81.8634 184.0154 C 11 C 231.3574 77.8605 185.0923 C 12 C 232.7842 78.4878 185.2272 C 13 C 231.7003 80.6018 184.3987 C 14 C 230.4386 80.0565 184.4983 C 15 N 230.2801 78.7852 184.8494 N 16 O 229.4504 80.7290 184.2498 O 17 C 238.1219 83.7201 183.5362 C 18 C 240.3053 84.2413 182.5301 C 19 C 240.9629 83.4218 183.4688 C 20 C 240.2005 82.7572 184.4490 C 21 C 238.7998 82.9081 184.4759 C 22 C 238.9060 84.3923 182.5693 C 23 C 242.2609 83.2877 183.4383 C 24 N 243.4007 83.1703 183.4146 N 25 H 236.2049 81.8628 184.0365 H 26 H 234.4728 86.2615 183.0767 H 27 H 232.9276 84.4836 183.5402 H 28 H 234.8214 80.3958 184.7358 H 29 H 231.5239 82.6232 183.7071 H 30 H 231.3577 77.1458 184.2649 H 31 H 231.1262 77.3022 186.0025 H 32 H 233.5072 77.8795 184.6787 H 33 H 233.0831 78.5060 186.2791 H 34 H 229.3732 78.4361 184.8844 H 35 H 240.8378 84.7276 181.7982 H 36 H 240.6504 82.1751 185.1623 H 37 H 238.2838 82.4272 185.2168 H 38 H 238.4583 84.9720 181.8545 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 19 23 1 26 20 21 2 27 23 24 3 28 1 25 1 29 4 26 1 30 5 27 1 31 9 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 15 34 1 38 18 35 1 39 20 36 1 40 21 37 1 41 22 38 1 @PROPERTY_DATA Total_Score | 7.1323 Crash | -0.2402 Polar | 2.5022 FragIndex | 1 FragRMSD | 0.713 @MOLECULE BindingDB_30197 42 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 235.7295 82.8217 184.0689 C 2 C 236.7170 83.7814 183.7381 C 3 N 236.2832 84.9883 183.2751 N 4 C 234.9785 85.3245 183.1312 C 5 C 233.9810 84.3935 183.4609 C 6 C 234.3440 83.1178 183.9484 C 7 C 233.3792 82.1275 184.2975 C 8 C 232.5736 80.2097 185.0580 C 9 N 233.6793 80.9387 184.8658 N 10 C 231.9887 82.1484 184.1217 C 11 C 230.9864 78.3581 185.6985 C 12 C 232.4687 78.8532 185.6149 C 13 C 231.4872 80.9357 184.5858 C 14 C 230.2175 80.4099 184.5927 C 15 N 229.9887 79.2055 185.0967 N 16 O 229.2874 81.0419 184.1101 O 17 C 238.1147 83.5295 183.8470 C 18 C 240.0259 82.3784 184.8878 C 19 C 240.9378 83.0779 184.0682 C 20 C 240.4195 83.9837 183.1101 C 21 C 239.0362 84.2230 183.0223 C 22 C 238.6450 82.5957 184.7734 C 23 C 242.3212 82.8905 184.1828 C 24 C 242.9898 82.8748 185.4733 C 25 O 243.0274 82.9277 183.1771 O 26 H 236.0205 81.8924 184.3670 H 27 H 234.7247 86.2498 182.7755 H 28 H 232.9959 84.6646 183.3470 H 29 H 234.5661 80.6390 185.0945 H 30 H 231.4322 82.9017 183.6998 H 31 H 230.9153 77.3745 185.2275 H 32 H 230.7115 78.2357 186.7486 H 33 H 233.0513 78.1812 184.9823 H 34 H 232.9165 78.8503 186.6097 H 35 H 229.0796 78.8754 185.0837 H 36 H 240.3615 81.6758 185.5535 H 37 H 241.0447 84.5025 182.4905 H 38 H 238.7070 84.8972 182.3256 H 39 H 238.0306 82.0656 185.3945 H 40 H 242.7536 83.7976 186.0210 H 41 H 244.0843 82.8222 185.3622 H 42 H 242.6819 82.0172 186.0844 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 19 23 1 26 20 21 2 27 23 24 1 28 23 25 2 29 1 26 1 30 4 27 1 31 5 28 1 32 9 29 1 33 10 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 15 35 1 39 18 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 24 40 1 44 24 41 1 45 24 42 1 @PROPERTY_DATA Total_Score | 6.7341 Crash | -0.5956 Polar | 2.4392 FragIndex | 1 FragRMSD | 0.811 @MOLECULE BindingDB_30199 39 42 0 0 0 SMALL NO_CHARGES @ATOM 1 C 239.5205 82.7792 184.0642 C 2 C 240.8828 83.1403 183.9277 C 3 N 241.2109 84.1671 183.1045 N 4 C 240.3007 84.8555 182.3806 C 5 C 238.9391 84.5168 182.4697 C 6 C 238.5234 83.4815 183.3427 C 7 C 237.1333 83.2024 183.5030 C 8 C 234.9413 83.3289 183.2252 C 9 N 236.1367 83.6991 182.7388 N 10 C 236.5277 82.4525 184.5149 C 11 C 232.4500 83.0132 183.5587 C 12 C 233.5965 83.6982 182.7428 C 13 C 235.1518 82.5534 184.3563 C 14 C 234.1026 82.0780 185.1117 C 15 N 232.8453 82.3158 184.7520 N 16 O 234.3063 81.4376 186.1294 O 17 C 241.9117 82.4760 184.6237 C 18 C 243.6845 82.4837 186.3219 C 19 C 243.9418 81.1197 186.0703 C 20 C 243.1923 80.4408 185.0943 C 21 C 242.1899 81.1141 184.3716 C 22 C 242.6853 83.1578 185.5981 C 23 N 244.9026 80.4711 186.7500 N 24 H 239.2653 82.0151 184.6921 H 25 H 240.6109 85.6206 181.7855 H 26 H 238.2678 85.0394 181.9095 H 27 H 236.2621 84.2612 181.9596 H 28 H 236.9954 81.9520 185.2753 H 29 H 231.7164 83.7733 183.8399 H 30 H 231.9407 82.2889 182.9195 H 31 H 233.5055 84.7847 182.8208 H 32 H 233.5158 83.4296 181.6838 H 33 H 232.1415 81.9574 185.3141 H 34 H 244.2273 82.9924 187.0255 H 35 H 243.3785 79.4541 184.8914 H 36 H 241.6709 80.6048 183.6557 H 37 H 242.5042 84.1451 185.8014 H 38 H 245.0821 79.5361 186.5649 H 39 H 245.4266 80.9377 187.4260 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 17 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 7 9 1 10 7 10 2 11 8 9 1 12 8 12 1 13 8 13 2 14 10 13 1 15 11 12 1 16 11 15 1 17 13 14 1 18 14 15 1 19 14 16 2 20 17 21 1 21 17 22 2 22 18 19 2 23 18 22 1 24 19 20 1 25 19 23 1 26 20 21 2 27 1 24 1 28 4 25 1 29 5 26 1 30 9 27 1 31 10 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 15 33 1 37 18 34 1 38 20 35 1 39 21 36 1 40 22 37 1 41 23 38 1 42 23 39 1 @PROPERTY_DATA Total_Score | 2.8636 Crash | -0.9504 Polar | 0.0049 FragIndex | 1 FragRMSD | 1.268