57403590 -OEChem-04262408303D 55 59 0 0 0 0 0 0 0999 V2000 -7.0652 0.0368 0.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 1.0678 0.6784 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4019 -0.8739 0.1718 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3121 -0.4919 -0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 -2.4027 -0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2145 -3.0410 -0.4254 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 1.9294 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 3.1002 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 2.4184 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 4.1112 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 3.4312 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 4.5953 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 -0.2559 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 -1.2170 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -1.0317 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 -2.1866 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1622 -1.3103 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8359 0.8460 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -0.6717 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5946 -1.3024 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2853 0.7384 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6751 -0.3693 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 -0.6022 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -1.2815 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 -0.4222 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 -1.1014 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7354 -1.1632 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4010 -2.5497 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 1.4095 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 3.6181 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7514 2.7314 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 1.5793 -1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 2.8936 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 3.6700 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 4.9692 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 3.8128 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 2.9355 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 5.1804 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 5.2660 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 1.5532 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1457 -0.8934 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8096 -2.3476 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2554 1.3499 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7793 1.4586 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6720 -1.8245 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2534 -1.8141 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7150 1.7383 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3605 0.2287 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 0.6634 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2346 -0.4100 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 -1.6139 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 -0.1004 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8313 -1.2916 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7624 -0.8579 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 -3.2071 -0.3800 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 7 1 0 0 0 0 2 13 1 0 0 0 0 2 40 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 14 1 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 57403590 > 0.8 > 1 8 24 29 3 15 33 2 38 31 36 5 19 21 35 14 34 26 32 13 30 37 28 9 22 27 12 6 10 17 16 25 11 4 7 20 18 23 > 31 1 -0.56 13 -0.07 14 0.17 15 0.05 16 0.31 17 0.37 18 0.37 19 0.1 2 -0.85 20 0.28 21 0.28 22 -0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 0.38 3 0.33 4 -0.84 40 0.4 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.06 6 -0.58 7 0.37 > 6.4 > 11 1 1 acceptor 1 2 cation 1 2 donor 1 4 cation 1 6 acceptor 4 3 5 6 16 cation 5 3 5 13 14 16 rings 6 1 4 17 18 20 21 rings 6 15 19 23 24 25 26 rings 6 3 6 16 22 27 28 rings 6 7 8 9 10 11 12 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036BE8C600000001 > 81.6229 > 55.957 > 10411042 1 18267305340158333866 10673678 19 17751097992629033668 10688039 33 18262799554149588124 10763959 59 18410286996080622565 11045977 3 18259704510854359435 11421498 54 13479124653654985622 11545043 162 17530976808420147331 12107698 1 18413106144015332053 12166972 35 18273214192638519609 12236239 1 17274818043383101407 12516196 113 18411699846673152674 12549972 3 17677065653773691803 12616971 3 18059573629270219407 12788726 201 18046060463608089258 13004483 165 18268419141057888242 13533116 47 18338238279892770833 13590594 115 18341046316188741561 13782708 43 17894631457101855011 13878862 14 18264467616779927869 13899415 154 18412552007070973806 14028597 1 17751069207626360274 140371 6 18341062842964141690 14170010 4 18413103974371045595 14341114 176 18411421704954800755 14849402 71 18337116760383727909 14955137 171 18413672391881352702 15021287 119 18272363162349620031 15081414 286 18412821383156706828 15419008 47 18040992909158067717 15420108 30 17837752788994904280 15439362 3 18266457805450567520 15849732 13 17989204837077924806 15927050 60 17909268323562611038 16988056 13 18409440401617584484 17844677 252 18410580587460586619 17980427 23 17846228700441461953 1813 80 18129395834116198198 18335252 114 18341037529270846493 18365409 1 16916209126328250862 18681886 176 18343013394062219155 18785283 64 18190178073623480420 20238998 120 18340484474663923920 20642791 178 17974285732106313580 21033648 29 17630867344918658083 21049683 271 18261683644437046020 21133410 127 17824815883559489589 21304303 172 18128544760371112944 21641784 216 18192169118152662612 21709351 56 18411973672782530031 21792961 116 18116424857058034078 221357 26 18336542729514240647 23175994 123 18335143063997023206 23559900 14 18411132550624239387 24771293 8 18058147592801127408 24771750 20 18118979228521800164 249057 25 17917720119596119715 249057 3 18342172259504154383 283562 15 18119534228717823786 3178227 256 18336837428917477787 340366 18 18131067155998896415 3411729 13 18042404814884048852 350125 39 18407760348277266389 4144715 1 18334583468882344475 437815 12 18409169870237980303 46194498 28 18113335340335507253 513532 50 17774169031940020468 6004065 56 18411978070111843451 6443956 14 18412543210957060320 67856867 119 18341612676688574079 6823239 73 16660649604434876597 9981440 41 17692239060013096680 > 545.45 13.75 4.59 1.12 20.46 6.14 0.03 -7.5 0.18 -7.59 -0.05 0.16 0.52 0.82 > 1185.955 > 295.2 > 2 5 10 $$$$