53316200 -OEChem-04242419583D 56 58 0 1 0 0 0 0 0999 V2000 -4.5908 -1.0371 -1.1332 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1023 -0.2917 0.2407 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8658 -1.9924 0.7943 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 3.5764 1.6682 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 -2.9561 -0.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 -2.6148 1.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 -1.2785 -0.2675 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 0.0106 -1.6982 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 0.1750 -1.9450 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 -0.5424 -1.0116 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4646 -2.0595 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -1.7269 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 -1.4459 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -0.3558 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 0.5668 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 -0.1502 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 -3.2656 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 -2.4796 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8352 0.1661 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 1.5776 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 0.5728 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 0.7408 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 1.1016 -3.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2846 1.3736 1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8267 -0.7716 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0183 1.9483 1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 2.5944 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 1.5897 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 2.2648 1.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 2.6005 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 2.4883 -2.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7434 -3.7155 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 3.3363 -2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 -0.8946 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 -1.8495 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0361 -2.1730 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 -2.9563 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -3.9402 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 -3.8683 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 -0.1502 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 1.6145 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 -0.2057 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 0.5003 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 1.0160 -3.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 0.8879 -3.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3374 1.6414 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 2.6356 2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2056 3.3843 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 1.5950 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7263 3.2036 2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 2.8247 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4734 -3.0930 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4871 -4.5979 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1804 -4.0442 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 3.0537 -3.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3027 4.3325 -2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 30 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 18 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 27 1 0 0 0 0 20 41 1 0 0 0 0 21 28 2 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 31 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 29 1 0 0 0 0 24 46 1 0 0 0 0 26 29 2 0 0 0 0 26 47 1 0 0 0 0 27 30 2 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 53316200 > 1 > 2 38 5 40 41 32 27 47 36 45 22 31 14 35 44 19 46 42 30 37 26 39 29 33 12 10 8 24 7 21 16 20 43 6 18 15 34 9 1 13 23 4 17 3 25 28 11 > 45 1 -0.34 10 0.53 11 -0.04 12 -0.12 13 0.51 14 0.55 15 -0.14 16 -0.14 17 0.14 18 0.71 19 -0.14 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.51 24 -0.15 25 1.16 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.19 31 -0.29 32 0.28 33 -0.3 4 -0.19 40 0.4 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.15 55 0.15 56 0.15 6 -0.57 7 -0.52 8 -0.7 9 -0.82 > 9.4 > 7 1 33 hydrophobe 1 6 acceptor 1 9 donor 4 7 8 9 14 cation 6 15 20 21 27 28 30 rings 6 16 19 22 24 26 29 rings 6 7 8 10 11 12 14 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8A6800000002 > 90.4327 > 35.521 > 10165383 225 18335430114310737332 11578080 2 18261664866861529421 12107698 1 17703804608393662100 12633257 1 18053960445689146265 12988421 55 17981858025747898312 13636023 20 17898257676973869879 14739800 52 17988635333362755504 14787075 74 17986673877580674361 14849402 71 18340779178281772504 15840311 113 18340497669309541297 20691752 17 17968674734457255498 21033648 29 17749107773345235597 22182313 1 17749936796111532446 23227448 37 17559960003041234765 23559900 14 18114473305037702939 3380486 77 15068622699389591893 3493558 16 18270973434816441777 392239 28 18126296461113951995 4340502 62 18339084903403345859 469060 322 18044917194326019957 5104073 3 18341066133468227795 5895379 119 17200811998965925080 6086070 43 17976524032046412319 67856867 119 18343585113984930875 7288768 16 18053092115314118120 9981440 41 18126282184748213762 > 623.35 10.19 4.34 2.29 3.1 0.33 -1.4 0.76 3.68 -5.19 0.49 1.22 -2.18 1.19 > 1338.17 > 344.3 > 2 5 10 $$$$