@MOLECULE BindingDB_5530 45 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.9362 45.0507 51.3259 C 2 C 7.4926 43.4535 49.6174 C 3 N 8.7577 43.9596 49.5427 N 4 N 6.6213 44.0057 50.5093 N 5 C 8.2472 45.5464 51.2651 C 6 C 9.1328 44.9808 50.3553 C 7 C 10.1338 46.5563 51.4527 C 8 N 8.8824 46.5115 51.9453 N 9 N 10.2968 45.6247 50.4965 N 10 O 6.0560 45.5296 52.2541 O 11 N 7.1466 42.4420 48.7841 N 12 C 4.7347 45.8249 51.7570 C 13 C 3.7816 46.1601 52.9367 C 14 C 1.3054 45.6234 54.5750 C 15 C 1.3721 46.8106 53.5818 C 16 C 2.3606 46.5402 52.4158 C 17 C 3.7074 44.9856 53.9638 C 18 C 2.7101 45.2664 55.1163 C 19 C 5.9608 41.7696 48.7408 C 20 C 3.9768 40.7586 49.7771 C 21 C 3.4905 40.3871 48.5037 C 22 C 4.2597 40.6570 47.3543 C 23 C 5.4830 41.3442 47.4701 C 24 C 5.1992 41.4402 49.8907 C 25 H 10.8614 47.1976 51.7714 H 26 H 11.1128 45.4554 50.0038 H 27 H 7.8082 42.1798 48.1308 H 28 H 4.7801 46.6716 51.0671 H 29 H 4.3215 44.9735 51.2114 H 30 H 4.1950 47.0337 53.4478 H 31 H 0.6535 45.8868 55.4090 H 32 H 0.8764 44.7530 54.0692 H 33 H 0.3743 46.9938 53.1762 H 34 H 1.6896 47.7080 54.1161 H 35 H 2.4186 47.4383 51.7934 H 36 H 1.9664 45.7274 51.7976 H 37 H 3.4053 44.0699 53.4468 H 38 H 4.6960 44.8104 54.3996 H 39 H 3.0865 46.0893 55.7300 H 40 H 2.6338 44.3791 55.7538 H 41 H 3.4275 40.5394 50.6121 H 42 H 2.6061 39.8835 48.4169 H 43 H 3.9224 40.3698 46.4292 H 44 H 6.0239 41.5545 46.6243 H 45 H 5.5370 41.6867 50.8243 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 | 8.5410 Crash | -0.5694 Polar | 2.8046 FragIndex | 1 FragRMSD | 0.194 @MOLECULE BindingDB_5533 45 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.9264 45.1274 51.3016 C 2 C 7.4947 43.4969 49.6230 C 3 N 8.7726 43.9682 49.5769 N 4 N 6.6144 44.0857 50.4826 N 5 C 8.2487 45.5936 51.2637 C 6 C 9.1448 44.9892 50.3863 C 7 C 10.1681 46.5317 51.4954 C 8 N 8.8994 46.5476 51.9489 N 9 N 10.3212 45.5944 50.5480 N 10 O 6.0388 45.6438 52.2039 O 11 N 7.1582 42.4665 48.8114 N 12 C 4.7278 45.9753 51.6841 C 13 C 3.7689 46.3291 52.8536 C 14 C 1.4341 45.6543 54.6536 C 15 C 1.2978 46.6869 53.5043 C 16 C 2.2888 46.4045 52.3496 C 17 C 3.9026 45.3102 54.0393 C 18 C 2.8929 45.5971 55.1773 C 19 C 5.9787 41.7704 48.7461 C 20 C 3.9431 40.7931 49.7151 C 21 C 3.5303 40.3599 48.4402 C 22 C 4.3592 40.5891 47.3205 C 23 C 5.5818 41.2736 47.4776 C 24 C 5.1566 41.4804 49.8697 C 25 Br 3.8198 39.9867 45.6390 Br 26 H 10.9100 47.1468 51.8217 H 27 H 11.1391 45.3923 50.0746 H 28 H 7.8372 42.2041 48.1714 H 29 H 4.8190 46.8361 51.0099 H 30 H 4.2918 45.1334 51.1243 H 31 H 4.0520 47.3228 53.2289 H 32 H 0.7626 45.9351 55.4688 H 33 H 1.1392 44.6636 54.2943 H 34 H 0.2765 46.6570 53.1186 H 35 H 1.4855 47.6903 53.8995 H 36 H 2.1964 47.2068 51.6046 H 37 H 2.0121 45.4616 51.8619 H 38 H 3.7509 44.2893 53.6747 H 39 H 4.9161 45.3653 54.4570 H 40 H 3.1428 46.5501 55.6577 H 41 H 2.9729 44.8094 55.9326 H 42 H 3.3609 40.5971 50.5349 H 43 H 2.6383 39.8707 48.3305 H 44 H 6.1721 41.4375 46.6543 H 45 H 5.4390 41.7392 50.8159 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 | 8.5867 Crash | -0.4929 Polar | 2.8121 FragIndex | 1 FragRMSD | 0.158 @MOLECULE BindingDB_5537 49 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.9465 45.0690 51.3478 C 2 C 7.5272 43.4834 49.6462 C 3 N 8.7948 43.9924 49.5636 N 4 N 6.6473 44.0276 50.5307 N 5 C 8.2536 45.5812 51.2761 C 6 C 9.1552 45.0230 50.3685 C 7 C 10.1415 46.6040 51.4755 C 8 N 8.8809 46.5581 51.9613 N 9 N 10.3070 45.6819 50.5115 N 10 O 6.0488 45.5485 52.2698 O 11 N 7.1837 42.4248 48.8751 N 12 C 4.7589 45.9110 51.7230 C 13 C 3.7663 46.2333 52.8680 C 14 C 1.3730 45.6701 54.6223 C 15 C 1.3032 46.6911 53.4535 C 16 C 2.3075 46.3354 52.3271 C 17 C 3.8326 45.1905 54.0310 C 18 C 2.8192 45.5104 55.1649 C 19 C 5.9951 41.7385 48.8842 C 20 C 3.9360 40.9425 49.9741 C 21 C 3.4763 40.4337 48.7460 C 22 C 4.2964 40.5106 47.5974 C 23 C 5.5430 41.1612 47.6812 C 24 C 5.1853 41.5866 50.0379 C 25 O 3.8795 40.0722 46.3650 O 26 C 3.2156 38.7969 46.3697 C 27 H 10.8717 47.2359 51.8079 H 28 H 11.1205 45.5075 50.0240 H 29 H 7.8318 42.1349 48.2138 H 30 H 4.8715 46.7905 51.0740 H 31 H 4.3338 45.0935 51.1263 H 32 H 4.0402 47.2107 53.2775 H 33 H 0.7191 46.0063 55.4323 H 34 H 1.0072 44.6991 54.2770 H 35 H 0.2854 46.7078 53.0480 H 36 H 1.5331 47.6908 53.8315 H 37 H 2.2472 47.1077 51.5550 H 38 H 2.0043 45.3856 51.8724 H 39 H 3.6187 44.1868 53.6472 H 40 H 4.8379 45.1692 54.4595 H 41 H 3.1198 46.4324 55.6692 H 42 H 2.8334 44.7041 55.9026 H 43 H 3.3494 40.8628 50.8121 H 44 H 2.5456 40.0068 48.6910 H 45 H 6.1204 41.2351 46.8427 H 46 H 5.5098 41.9198 50.9497 H 47 H 3.7958 38.0238 46.8821 H 48 H 3.0781 38.4924 45.3341 H 49 H 2.2338 38.8904 46.8364 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 | 9.0137 Crash | -0.6928 Polar | 2.7851 FragIndex | 1 FragRMSD | 0.188 @MOLECULE BindingDB_5538 49 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.9308 45.1936 51.3074 C 2 C 7.5038 43.5452 49.6471 C 3 N 8.7995 43.9948 49.6286 N 4 N 6.6020 44.1532 50.4797 N 5 C 8.2588 45.6443 51.2814 C 6 C 9.1653 45.0271 50.4283 C 7 C 10.1725 46.5825 51.5324 C 8 N 8.8948 46.6049 51.9596 N 9 N 10.3418 45.6327 50.6003 N 10 O 6.0558 45.7009 52.2351 O 11 N 7.1610 42.4995 48.8455 N 12 C 4.7473 46.0485 51.7422 C 13 C 3.7570 46.2897 52.9183 C 14 C 1.3686 45.5278 54.6235 C 15 C 1.2775 46.6503 53.5574 C 16 C 2.2874 46.4469 52.3965 C 17 C 3.8270 45.1491 53.9843 C 18 C 2.8189 45.3561 55.1455 C 19 C 5.9714 41.8305 48.7596 C 20 C 3.9172 40.9171 49.7470 C 21 C 3.4525 40.5617 48.4667 C 22 C 4.2695 40.7655 47.3162 C 23 C 5.5207 41.3950 47.4858 C 24 C 5.1717 41.5294 49.8952 C 25 C 4.2867 41.3938 44.5901 C 26 S 3.6141 40.2114 45.7859 S 27 H 10.9067 47.2082 51.8603 H 28 H 11.1731 45.4146 50.1491 H 29 H 7.8615 42.1888 48.2432 H 30 H 4.8374 46.9675 51.1548 H 31 H 4.3329 45.2671 51.1011 H 32 H 4.0427 47.2273 53.4018 H 33 H 0.7062 45.7694 55.4647 H 34 H 1.0315 44.5810 54.1857 H 35 H 0.2577 46.6751 53.1573 H 36 H 1.4781 47.6078 54.0407 H 37 H 2.2236 47.3100 51.7306 H 38 H 1.9977 45.5575 51.8242 H 39 H 3.6200 44.1846 53.5068 H 40 H 4.8295 45.1063 54.4117 H 41 H 3.0976 46.2563 55.7185 H 42 H 2.8627 44.5000 55.8222 H 43 H 3.3419 40.7381 50.5807 H 44 H 2.5347 40.1130 48.3802 H 45 H 6.1394 41.5476 46.6860 H 46 H 5.5092 41.7641 50.8403 H 47 H 4.1228 42.4293 44.9088 H 48 H 3.7828 41.2253 43.6386 H 49 H 5.3542 41.2306 44.4284 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 | 8.6868 Crash | -0.5237 Polar | 2.8432 FragIndex | 1 FragRMSD | 0.158 @MOLECULE BindingDB_5541 46 49 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.9508 45.1045 51.3079 C 2 C 7.4913 43.4644 49.6389 C 3 N 8.7697 43.9275 49.5691 N 4 N 6.6205 44.0582 50.5042 N 5 C 8.2755 45.5644 51.2506 C 6 C 9.1614 44.9529 50.3637 C 7 C 10.1787 46.5413 51.4324 C 8 N 8.9174 46.5408 51.9070 N 9 N 10.3331 45.5805 50.5066 N 10 O 6.0745 45.6422 52.2122 O 11 N 7.1180 42.4482 48.8208 N 12 C 4.7511 45.9321 51.7101 C 13 C 3.7769 46.3013 52.8646 C 14 C 1.3978 45.7048 54.6308 C 15 C 1.2948 46.7133 53.4591 C 16 C 2.3124 46.3960 52.3322 C 17 C 3.8623 45.2938 54.0546 C 18 C 2.8438 45.6188 55.1790 C 19 C 5.9145 41.8022 48.7899 C 20 C 3.9378 40.8093 49.8556 C 21 C 3.4479 40.4199 48.5953 C 22 C 4.1993 40.6967 47.4387 C 23 C 5.4297 41.3691 47.5387 C 24 C 5.1704 41.4819 49.9554 C 25 O 2.2706 39.7564 48.5027 O 26 H 10.9021 47.1902 51.7327 H 27 H 11.1526 45.3873 50.0233 H 28 H 7.7638 42.1826 48.1463 H 29 H 4.8165 46.7723 51.0138 H 30 H 4.3411 45.0706 51.1739 H 31 H 4.0672 47.2892 53.2402 H 32 H 0.7238 46.0153 55.4340 H 33 H 1.0795 44.7151 54.2892 H 34 H 0.2823 46.6901 53.0507 H 35 H 1.4834 47.7212 53.8332 H 36 H 2.2458 47.1763 51.5682 H 37 H 2.0276 45.4479 51.8656 H 38 H 3.6804 44.2797 53.6883 H 39 H 4.8656 45.3174 54.4875 H 40 H 3.1102 46.5721 55.6465 H 41 H 2.8943 44.8415 55.9462 H 42 H 3.4115 40.5820 50.7053 H 43 H 3.8570 40.3999 46.5190 H 44 H 5.9590 41.5670 46.6857 H 45 H 5.5302 41.7209 50.8825 H 46 H 2.5172 38.8064 48.4847 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 | 8.5260 Crash | -0.4980 Polar | 2.8532 FragIndex | 1 FragRMSD | 0.194 @MOLECULE BindingDB_5542 49 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.0247 45.2010 51.3456 C 2 C 7.6389 43.5631 49.6971 C 3 N 8.9202 44.0399 49.6642 N 4 N 6.7310 44.1408 50.5366 N 5 C 8.3436 45.6717 51.3288 C 6 C 9.2696 45.0684 50.4759 C 7 C 10.2518 46.6238 51.6205 C 8 N 8.9699 46.6290 52.0340 N 9 N 10.4354 45.6836 50.6760 N 10 O 6.1049 45.7097 52.2201 O 11 N 7.3166 42.5431 48.8790 N 12 C 4.7804 45.9310 51.6920 C 13 C 3.7925 46.2798 52.8401 C 14 C 1.3197 45.5623 54.4271 C 15 C 1.2997 46.7213 53.3986 C 16 C 2.3552 46.5184 52.2820 C 17 C 3.8010 45.1686 53.9419 C 18 C 2.7301 45.3931 55.0416 C 19 C 6.1151 41.8985 48.7747 C 20 C 4.4270 40.8815 47.3188 C 21 C 3.5931 40.6077 48.4222 C 22 C 4.0423 40.9367 49.7141 C 23 C 5.2910 41.5794 49.8908 C 24 C 5.6838 41.5148 47.5015 C 25 O 2.3064 40.0970 48.3365 O 26 C 2.0305 39.0577 47.3856 C 27 H 10.9775 47.2401 51.9800 H 28 H 11.2763 45.4795 50.2361 H 29 H 7.9750 42.2887 48.2137 H 30 H 4.8276 46.7582 50.9790 H 31 H 4.3896 45.0503 51.1647 H 32 H 4.1345 47.2136 53.2998 H 33 H 0.5948 45.7657 55.2199 H 34 H 1.0229 44.6328 53.9309 H 35 H 0.3035 46.7845 52.9534 H 36 H 1.4988 47.6625 53.9160 H 37 H 2.3574 47.4054 51.6388 H 38 H 2.0519 45.6653 51.6655 H 39 H 3.6243 44.1903 53.4824 H 40 H 4.7824 45.1334 54.4219 H 41 H 2.9802 46.2840 55.6262 H 42 H 2.7202 44.5374 55.7231 H 43 H 4.1342 40.6723 46.3629 H 44 H 3.4550 40.7413 50.5316 H 45 H 5.5774 41.8066 50.8356 H 46 H 6.2356 41.7253 46.6638 H 47 H 2.1010 39.4395 46.3580 H 48 H 1.0005 38.7334 47.5448 H 49 H 2.7072 38.2059 47.5214 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 | 8.9722 Crash | -0.6821 Polar | 2.7259 FragIndex | 1 FragRMSD | 0.155 @MOLECULE BindingDB_5544 50 53 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.9804 45.2116 51.3741 C 2 C 7.4660 43.6223 49.6314 C 3 N 8.7461 44.0874 49.5462 N 4 N 6.6412 44.1923 50.5489 N 5 C 8.2946 45.6882 51.2802 C 6 C 9.1527 45.0983 50.3566 C 7 C 10.2046 46.6458 51.4380 C 8 N 8.9573 46.6475 51.9452 N 9 N 10.3326 45.7085 50.4817 N 10 O 6.1156 45.7171 52.3130 O 11 N 7.0613 42.6135 48.8139 N 12 C 4.8076 46.0810 51.8149 C 13 C 3.8172 46.3284 52.9786 C 14 C 1.4005 45.5595 54.6076 C 15 C 1.3281 46.6914 53.5515 C 16 C 2.3682 46.4905 52.4201 C 17 C 3.8727 45.1887 54.0453 C 18 C 2.8327 45.4038 55.1752 C 19 C 5.8579 41.9487 48.7223 C 20 C 3.5427 41.3782 49.3417 C 21 C 3.5044 40.3635 48.3673 C 22 C 4.6352 40.1554 47.5567 C 23 C 5.7974 40.9297 47.7394 C 24 C 4.6976 42.1594 49.5126 C 25 N 0.7431 40.3528 48.2053 N 26 S 2.0941 39.3563 48.2568 S 27 O 2.1583 38.3977 46.9882 O 28 O 2.1048 38.5203 49.6092 O 29 H 10.9489 47.2707 51.7410 H 30 H 11.1347 45.5072 49.9750 H 31 H 7.7397 42.2960 48.2021 H 32 H 4.9014 46.9855 51.2081 H 33 H 4.3825 45.2942 51.1861 H 34 H 4.1084 47.2655 53.4654 H 35 H 0.7112 45.7850 55.4250 H 36 H 1.0857 44.6149 54.1542 H 37 H 0.3258 46.7229 53.1182 H 38 H 1.5154 47.6505 54.0389 H 39 H 2.3273 47.3499 51.7454 H 40 H 2.0913 45.6021 51.8436 H 41 H 3.6860 44.2226 53.5655 H 42 H 4.8686 45.1480 54.4952 H 43 H 3.0984 46.3014 55.7421 H 44 H 2.8641 44.5528 55.8604 H 45 H 2.7335 41.5519 49.9465 H 46 H 4.6339 39.4237 46.8462 H 47 H 6.6140 40.7311 47.1524 H 48 H 4.6563 42.8601 50.2418 H 49 H -0.1343 39.9854 48.3917 H 50 H 0.8674 41.3155 48.2167 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 26 1 28 22 23 2 29 25 26 am 30 26 27 2 31 26 28 2 32 7 29 1 33 9 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 15 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 20 45 1 49 22 46 1 50 23 47 1 51 24 48 1 52 25 49 1 53 25 50 1 @PROPERTY_DATA Total_Score | 9.7316 Crash | -1.0860 Polar | 4.4833 FragIndex | 1 FragRMSD | 0.293 @MOLECULE BindingDB_5545 53 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.0128 45.2416 51.3893 C 2 C 7.5843 43.6254 49.7091 C 3 N 8.8628 44.1114 49.6574 N 4 N 6.7090 44.2019 50.5716 N 5 C 8.3248 45.7310 51.3486 C 6 C 9.2306 45.1411 50.4608 C 7 C 10.2329 46.7162 51.5451 C 8 N 8.9696 46.6968 52.0164 N 9 N 10.3992 45.7804 50.5909 N 10 O 6.1201 45.7485 52.3021 O 11 N 7.2259 42.6010 48.8952 N 12 C 4.8098 46.0806 51.7932 C 13 C 3.7934 46.2940 52.9560 C 14 C 1.3366 45.4761 54.5351 C 15 C 1.2992 46.6636 53.5412 C 16 C 2.3473 46.5065 52.4029 C 17 C 3.8127 45.0991 53.9649 C 18 C 2.7637 45.2567 55.0974 C 19 C 6.0389 41.9172 48.8149 C 20 C 4.6625 40.4050 47.4376 C 21 C 3.6703 40.3505 48.4503 C 22 C 3.8772 41.0704 49.6426 C 23 C 5.0393 41.8398 49.8275 C 24 C 5.8364 41.1715 47.6287 C 25 S 2.2443 39.3436 48.3301 S 26 O 2.3688 38.3359 47.0999 O 27 O 2.2398 38.4939 49.6807 O 28 N 0.7981 40.2140 48.2072 N 29 C 0.7215 41.6334 48.2508 C 30 H 10.9618 47.3566 51.8661 H 31 H 11.2254 45.6033 50.1018 H 32 H 7.9017 42.3035 48.2646 H 33 H 4.8917 47.0060 51.2136 H 34 H 4.4004 45.3064 51.1376 H 35 H 4.0875 47.2024 53.4926 H 36 H 0.6488 45.6780 55.3607 H 37 H 0.9971 44.5673 54.0283 H 38 H 0.2960 46.7417 53.1047 H 39 H 1.5040 47.5902 54.0853 H 40 H 2.3169 47.4039 51.7747 H 41 H 2.0570 45.6524 51.7793 H 42 H 3.6220 44.1632 53.4282 H 43 H 4.8021 45.0246 54.4231 H 44 H 3.0357 46.1080 55.7288 H 45 H 2.7679 44.3599 55.7216 H 46 H 4.5403 39.8822 46.5583 H 47 H 3.1875 41.0297 50.4023 H 48 H 5.1368 42.3044 50.7355 H 49 H 6.5543 41.1824 46.8869 H 50 H -0.0107 39.7229 48.4232 H 51 H 0.8128 41.9749 49.2829 H 52 H -0.2505 41.9383 47.8655 H 53 H 1.4989 42.0889 47.6367 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 2 30 25 27 2 31 25 28 1 32 28 29 1 33 7 30 1 34 9 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 20 46 1 50 22 47 1 51 23 48 1 52 24 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @PROPERTY_DATA Total_Score | 10.9395 Crash | -0.7530 Polar | 4.6029 FragIndex | 1 FragRMSD | 0.148 @MOLECULE BindingDB_5546 56 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.9183 45.1412 51.3213 C 2 C 7.5464 43.5083 49.6678 C 3 N 8.8075 44.0290 49.6035 N 4 N 6.6444 44.0709 50.5248 N 5 C 8.2185 45.6607 51.2576 C 6 C 9.1459 45.0887 50.3920 C 7 C 10.0680 46.7139 51.4810 C 8 N 8.8023 46.6616 51.9272 N 9 N 10.2889 45.7607 50.5585 N 10 O 6.0126 45.6169 52.2317 O 11 N 7.2299 42.4795 48.8533 N 12 C 4.7352 46.0163 51.7004 C 13 C 3.7320 46.3071 52.8562 C 14 C 1.3115 45.5244 54.4928 C 15 C 1.2267 46.6358 53.4169 C 16 C 2.2804 46.4415 52.2978 C 17 C 3.8013 45.2146 53.9706 C 18 C 2.7405 45.4271 55.0823 C 19 C 6.0584 41.7839 48.7856 C 20 C 4.0254 40.8128 49.7486 C 21 C 3.6384 40.3293 48.4813 C 22 C 4.4810 40.5495 47.3679 C 23 C 5.6875 41.2606 47.5267 C 24 C 5.2307 41.5196 49.8993 C 25 S 2.1783 39.3875 48.3494 S 26 O 2.2051 38.3536 47.1432 O 27 O 2.2014 38.4881 49.6629 O 28 N 0.7732 40.3370 48.3422 N 29 C -0.4325 39.8221 48.9326 C 30 C 0.6833 41.3441 47.3298 C 31 H 10.7541 47.3986 51.7996 H 32 H 11.1356 45.6003 50.1087 H 33 H 7.8942 42.2392 48.1847 H 34 H 4.8725 46.9221 51.1014 H 35 H 4.3047 45.2398 51.0567 H 36 H 4.0144 47.2653 53.3041 H 37 H 0.6011 45.7407 55.2946 H 38 H 1.0342 44.5638 54.0479 H 39 H 0.2256 46.6350 52.9776 H 40 H 1.3840 47.6059 53.8921 H 41 H 2.2302 47.2966 51.6173 H 42 H 2.0203 45.5456 51.7265 H 43 H 3.6535 44.2261 53.5254 H 44 H 4.7915 45.2253 54.4355 H 45 H 2.9667 46.3456 55.6342 H 46 H 2.7827 44.5922 55.7879 H 47 H 3.4518 40.6334 50.5754 H 48 H 4.2408 40.1841 46.4477 H 49 H 6.2820 41.4158 46.7093 H 50 H 5.5022 41.8211 50.8403 H 51 H -0.9016 39.1007 48.2610 H 52 H -1.1442 40.6261 49.1269 H 53 H -0.2304 39.3411 49.8891 H 54 H 1.6071 41.9256 47.2772 H 55 H -0.1278 42.0453 47.5312 H 56 H 0.5033 40.8765 46.3593 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 2 30 25 27 2 31 25 28 1 32 28 29 1 33 28 30 1 34 7 31 1 35 9 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 20 47 1 51 22 48 1 52 23 49 1 53 24 50 1 54 29 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 @PROPERTY_DATA Total_Score | 11.0835 Crash | -1.0155 Polar | 4.5889 FragIndex | 1 FragRMSD | 0.153 @MOLECULE BindingDB_5547 51 54 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.9556 45.1458 51.4204 C 2 C 7.5582 43.6099 49.6743 C 3 N 8.8225 44.1288 49.6260 N 4 N 6.6584 44.1286 50.5659 N 5 C 8.2559 45.6617 51.3772 C 6 C 9.1698 45.1442 50.4655 C 7 C 10.0908 46.7285 51.6314 C 8 N 8.8343 46.6340 52.0921 N 9 N 10.3038 45.8290 50.6523 N 10 O 6.0944 45.6048 52.3763 O 11 N 7.2524 42.5871 48.8439 N 12 C 4.8275 46.1161 51.9165 C 13 C 4.1649 46.9301 53.0707 C 14 C 1.6988 45.5911 54.2179 C 15 C 1.6508 46.3029 52.8412 C 16 C 2.7247 47.4176 52.7196 C 17 C 4.1640 46.2171 54.4617 C 18 C 3.1208 45.0760 54.5560 C 19 C 6.1029 41.8539 48.7877 C 20 C 4.0984 40.8781 49.7993 C 21 C 3.7269 40.3188 48.5595 C 22 C 4.5623 40.5120 47.4386 C 23 C 5.7419 41.2708 47.5572 C 24 C 5.2867 41.6183 49.9162 C 25 C 0.8460 40.4360 48.4256 C 26 O 2.2770 38.3836 47.1977 O 27 S 2.2833 39.3498 48.4609 S 28 O 2.2274 38.4391 49.7646 O 29 H 10.7693 47.4044 51.9689 H 30 H 11.1386 45.7094 50.1750 H 31 H 7.9152 42.3617 48.1674 H 32 H 4.9814 46.7837 51.0601 H 33 H 4.1835 45.2915 51.5998 H 34 H 4.7850 47.8246 53.1922 H 35 H 1.3734 46.2902 54.9943 H 36 H 1.0032 44.7478 54.2137 H 37 H 1.7948 45.5687 52.0454 H 38 H 0.6620 46.7456 52.7070 H 39 H 2.4555 48.2279 53.4049 H 40 H 2.7047 47.8306 51.7074 H 41 H 5.1564 45.8247 54.6939 H 42 H 3.9319 46.9582 55.2333 H 43 H 3.1251 44.6647 55.5697 H 44 H 3.3967 44.2732 53.8679 H 45 H 3.5186 40.7288 50.6282 H 46 H 4.3314 40.0982 46.5294 H 47 H 6.3362 41.4029 46.7370 H 48 H 5.5566 41.9508 50.8430 H 49 H 0.8378 41.0686 49.3139 H 50 H -0.0668 39.8410 48.3972 H 51 H 0.8959 41.0648 47.5366 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 27 1 28 22 23 2 29 25 27 1 30 26 27 2 31 27 28 2 32 7 29 1 33 9 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 15 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 20 45 1 49 22 46 1 50 23 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 @PROPERTY_DATA Total_Score | 10.8841 Crash | -0.7645 Polar | 4.3711 FragIndex | 1 FragRMSD | 0.436 @MOLECULE BindingDB_5548 50 53 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.0131 45.3507 51.3613 C 2 C 7.5923 43.6531 49.7590 C 3 N 8.8807 44.0969 49.7190 N 4 N 6.7075 44.2854 50.5765 N 5 C 8.3429 45.7946 51.3305 C 6 C 9.2534 45.1521 50.4914 C 7 C 10.2625 46.7216 51.5833 C 8 N 8.9858 46.7617 52.0030 N 9 N 10.4339 45.7492 50.6700 N 10 O 6.1227 45.8849 52.2545 O 11 N 7.2400 42.5785 49.0099 N 12 C 4.7961 46.1639 51.7633 C 13 C 3.8127 46.3975 52.9429 C 14 C 1.4692 45.5451 54.6403 C 15 C 1.3298 46.6799 53.5916 C 16 C 2.3422 46.5188 52.4278 C 17 C 3.9327 45.2676 54.0160 C 18 C 2.9169 45.4404 55.1742 C 19 C 6.0395 41.9154 48.9518 C 20 C 3.8189 41.2835 49.8073 C 21 C 3.5549 40.5348 48.6378 C 22 C 4.5744 40.4314 47.6501 C 23 C 5.7955 41.1173 47.8075 C 24 C 5.0499 41.9324 49.9705 C 25 C 1.9903 38.8796 46.9782 C 26 S 1.9739 39.7820 48.5501 S 27 O 2.4111 38.5657 49.4835 O 28 H 10.9961 47.3362 51.9360 H 29 H 11.2679 45.5106 50.2360 H 30 H 7.9179 42.2527 48.4009 H 31 H 4.8460 47.0631 51.1414 H 32 H 4.4041 45.3424 51.1520 H 33 H 4.0819 47.3478 53.4208 H 34 H 0.7897 45.7388 55.4734 H 35 H 1.1810 44.5954 54.1851 H 36 H 0.3135 46.6802 53.1959 H 37 H 1.5042 47.6399 54.0775 H 38 H 2.2579 47.3825 51.7636 H 39 H 2.0777 45.6270 51.8502 H 40 H 3.7727 44.2928 53.5418 H 41 H 4.9421 45.2678 54.4407 H 42 H 3.1669 46.3395 55.7463 H 43 H 2.9889 44.5834 55.8513 H 44 H 3.1197 41.3489 50.5610 H 45 H 4.4494 39.8527 46.8129 H 46 H 6.5123 41.0389 47.0753 H 47 H 5.2072 42.4027 50.8582 H 48 H 2.0534 39.5986 46.1579 H 49 H 1.0516 38.3276 46.8902 H 50 H 2.8376 38.1935 46.9118 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 26 1 28 22 23 2 29 25 26 1 30 26 27 2 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 53 25 50 1 @PROPERTY_DATA Total_Score | 10.0586 Crash | -1.0636 Polar | 3.5882 FragIndex | 1 FragRMSD | 0.229 @MOLECULE BindingDB_5549 54 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.8309 45.5431 50.9170 C 2 C 7.6062 43.6649 49.6472 C 3 N 8.8988 44.0867 49.7586 N 4 N 6.6004 44.3957 50.2203 N 5 C 8.1617 45.9743 51.0404 C 6 C 9.1721 45.2231 50.4483 C 7 C 10.0351 46.9131 51.4873 C 8 N 8.7089 47.0291 51.6654 N 9 N 10.3234 45.8284 50.7452 N 10 O 5.8122 46.2607 51.4807 O 11 N 7.3657 42.5355 48.9385 N 12 C 4.9467 45.5062 52.3635 C 13 C 4.2851 46.4759 53.3958 C 14 C 1.5008 45.7031 54.3176 C 15 C 1.7137 46.3391 52.9186 C 16 C 3.0067 47.1971 52.8473 C 17 C 4.0059 45.8029 54.7755 C 18 C 2.7479 44.9011 54.7676 C 19 C 6.1756 41.8761 48.8196 C 20 C 4.1683 40.8544 49.7845 C 21 C 3.7717 40.4045 48.5037 C 22 C 4.5508 40.7440 47.3742 C 23 C 5.7787 41.4108 47.5462 C 24 C 5.3469 41.5953 49.9354 C 25 C 3.7336 41.6178 45.3819 C 26 O 4.1311 40.4307 46.1140 O 27 N 0.9144 40.2490 48.3629 N 28 S 2.3650 39.3933 48.3799 S 29 O 2.4093 38.3279 47.2006 O 30 O 2.3257 38.4734 49.6774 O 31 H 10.7211 47.5527 51.8715 H 32 H 11.2119 45.5343 50.4875 H 33 H 8.1102 42.2017 48.4133 H 34 H 4.1784 44.9876 51.7753 H 35 H 5.5338 44.7510 52.9087 H 36 H 5.0342 47.2532 53.5803 H 37 H 1.2964 46.4926 55.0518 H 38 H 0.6312 45.0386 54.2916 H 39 H 1.7655 45.5474 52.1680 H 40 H 0.8538 46.9707 52.6870 H 41 H 2.8469 48.1076 53.4305 H 42 H 3.1649 47.5076 51.8114 H 43 H 4.8668 45.2130 55.0977 H 44 H 3.8583 46.5875 55.5208 H 45 H 2.5813 44.4975 55.7737 H 46 H 2.9032 44.0515 54.0927 H 47 H 3.6197 40.6368 50.6161 H 48 H 6.3593 41.5987 46.7265 H 49 H 5.6306 41.9012 50.8734 H 50 H 2.9301 42.1670 45.8950 H 51 H 3.3552 41.3153 44.3997 H 52 H 4.5874 42.2957 45.2263 H 53 H 0.3644 40.2970 49.1627 H 54 H 0.6909 40.8048 47.5988 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 28 1 28 22 23 2 29 22 26 1 30 25 26 1 31 27 28 am 32 28 29 2 33 28 30 2 34 7 31 1 35 9 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 20 47 1 51 23 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 56 27 53 1 57 27 54 1 @PROPERTY_DATA Total_Score | 10.8119 Crash | -0.8884 Polar | 4.6331 FragIndex | 1 FragRMSD | 0.494 @MOLECULE BindingDB_5550 50 53 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.8833 45.0594 51.3800 C 2 C 7.3515 43.4387 49.6704 C 3 N 8.6383 43.8843 49.5754 N 4 N 6.5054 44.0290 50.5711 N 5 C 8.2124 45.5020 51.2861 C 6 C 9.0664 44.8962 50.3702 C 7 C 10.1442 46.4356 51.4408 C 8 N 8.8953 46.4550 51.9414 N 9 N 10.2584 45.4919 50.4911 N 10 O 6.0699 45.5931 52.3399 O 11 N 6.9885 42.4348 48.8386 N 12 C 4.7753 46.0681 51.9098 C 13 C 4.1350 46.9372 53.0360 C 14 C 1.6159 45.7012 54.1991 C 15 C 1.5988 46.3871 52.8109 C 16 C 2.7116 47.4618 52.6653 C 17 C 4.1049 46.2441 54.4378 C 18 C 3.0194 45.1421 54.5501 C 19 C 5.8012 41.7601 48.7662 C 20 C 3.8142 40.6995 49.7333 C 21 C 3.4273 40.2495 48.4602 C 22 C 4.2289 40.5232 47.3325 C 23 C 5.4150 41.2717 47.4957 C 24 C 4.9974 41.4440 49.8863 C 25 N 2.8554 41.0647 44.8773 N 26 S 3.7358 39.9359 45.7624 S 27 O 5.0326 39.6078 44.9014 O 28 O 2.9192 38.5726 45.8536 O 29 H 10.9048 47.0410 51.7455 H 30 H 11.0651 45.2757 49.9939 H 31 H 7.6562 42.1696 48.1854 H 32 H 4.8934 46.6879 51.0091 H 33 H 4.1204 45.2248 51.6587 H 34 H 4.7790 47.8183 53.1395 H 35 H 1.3145 46.4245 54.9628 H 36 H 0.8907 44.8829 54.2092 H 37 H 1.7191 45.6303 52.0296 H 38 H 0.6258 46.8591 52.6671 H 39 H 2.4663 48.2976 53.3273 H 40 H 2.7056 47.8507 51.6433 H 41 H 5.0826 45.8146 54.6738 H 42 H 3.9024 47.0034 55.2000 H 43 H 3.0080 44.7528 55.5723 H 44 H 3.2639 44.3151 53.8783 H 45 H 3.2432 40.4697 50.5516 H 46 H 2.5603 39.7098 48.3674 H 47 H 6.0004 41.4800 46.6813 H 48 H 5.2861 41.7249 50.8238 H 49 H 3.2403 41.4781 44.0839 H 50 H 1.9922 41.3675 45.2038 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 am 30 26 27 2 31 26 28 2 32 7 29 1 33 9 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 15 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 20 45 1 49 21 46 1 50 23 47 1 51 24 48 1 52 25 49 1 53 25 50 1 @PROPERTY_DATA Total_Score | 9.7791 Crash | -0.6053 Polar | 4.5147 FragIndex | 1 FragRMSD | 0.506