67893447 -OEChem-03282410483D 56 58 0 0 0 0 0 0 0999 V2000 -3.5709 1.5831 -0.2873 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -0.0140 -0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 -0.9530 0.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 -1.1164 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 1.0320 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 -2.3259 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 2.2288 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 -3.4909 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 3.3482 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4522 0.0125 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4869 -4.6870 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 4.5333 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 1.0663 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 -1.0150 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 -5.8323 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6263 5.6314 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 0.0645 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 1.0923 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 -0.9890 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 0.0916 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0947 0.7909 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8805 -0.5679 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3867 1.3327 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0007 -1.4121 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4778 0.4755 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2896 -0.8794 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -0.7921 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 -1.3701 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6314 0.6539 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2243 1.3249 -1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1413 -2.0269 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 -2.6749 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 1.8968 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 2.6353 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -3.1623 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9532 -3.7908 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6283 2.9604 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1827 3.6818 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 -4.3856 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 -5.0361 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1692 4.1997 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 4.9417 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 1.8913 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 -1.8629 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3236 -5.5246 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3186 -6.6770 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8486 -6.1788 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6396 5.2632 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 6.4689 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 6.0093 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0857 1.9259 -1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 -1.7996 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5412 2.3895 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8652 -2.4721 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4863 0.8746 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1504 -1.5309 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 20 2 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 18 1 0 0 0 0 13 43 1 0 0 0 0 14 19 2 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 67893447 > 1 > 1 20 23 28 29 25 16 31 5 32 3 27 9 12 38 39 6 11 19 35 34 13 2 24 40 33 10 37 4 36 8 15 17 30 14 21 18 7 26 22 > 26 1 -0.08 10 0.1 13 -0.15 14 -0.15 17 0.05 18 -0.15 19 -0.15 2 -0.84 20 0.33 21 0.04 22 0.23 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 4 0.37 43 0.15 44 0.15 5 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 > 10 > 7 1 15 hydrophobe 1 16 hydrophobe 1 2 cation 1 3 acceptor 5 1 3 20 21 22 rings 6 10 13 14 17 18 19 rings 6 21 22 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 040BF8C700000001 > 59.3084 > 35.593 > 10 15 17969499493017800577 10411042 1 18122626046920166502 10554248 39 18338783551686982109 10595046 47 18341894138859562549 10835480 77 18335413591730383253 11411753 3 18040998428253995069 12107183 9 17909839734359246425 12166972 35 18199185096689493858 12236239 1 18411138031344899801 13248334 5 18410856556421060106 13533116 47 18409451362426143595 1361 4 18338799030971675567 13757389 114 17399246734221269588 13955234 65 18411700998203961954 14461889 52 18115589412487286857 14565420 104 18265046019867723088 15840311 113 18261395517110264917 15890870 6 18194966481634834584 15927050 60 18268710696043683758 16990366 60 18117835500348948586 16992752 21 17980209583230365398 17844677 252 18338804416506424841 19427546 62 18264770029521382018 20505436 4 17916866975397457276 20554085 129 17986946552591961096 21049683 271 18339364047151746462 21130935 74 18410017646224006179 21267235 1 18189342277926198435 21344244 78 18129367238545591328 21682296 61 18265902354636684459 23081809 10 17989484118138327245 23559900 14 18337667508028755539 24771293 8 18116429443756344637 24771750 20 18261401092003844956 249999 5 18410853287518314392 255183 451 18198911297584745334 3004659 81 18114184077571189379 3246875 12 18191866949317040305 3411729 13 18261949764774116288 34797466 226 17988092183140477309 3627633 1 17690564088157029236 4073 2 18189336943334055123 465052 167 18270681944203655574 5104073 3 18260268547371197249 5219985 13 18051130591055342124 563151 97 18052250993008043422 57307002 103 18411135818698303082 5912855 24 18128246986204933207 6695519 79 17909011016219488106 6697151 62 17976793446744315830 70251023 43 18263928739659063058 77188 2 18195246608275332270 9962374 69 18411689972322111479 > 528.96 19.17 6.76 0.76 26.82 1.17 -0.01 -0.42 0.31 -25.77 0.04 -0.25 -0.01 1.15 > 1091.312 > 305.9 > 2 5 10 $$$$