69816147 -OEChem-04252421173D 42 45 0 0 0 0 0 0 0999 V2000 -5.6761 -0.6558 0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 -2.7372 -0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4948 -0.4092 -0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 0.7872 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 0.6704 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 -0.3043 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5657 -1.7798 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 -1.6874 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3031 -0.6621 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.0766 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4749 1.8347 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 -0.8129 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5696 0.3068 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 -0.1000 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 -0.7110 -1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 0.4089 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1107 -3.1831 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 3.2206 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9035 3.1005 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 0.0048 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7865 1.1223 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9226 -1.0112 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1775 1.2238 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 -0.9099 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 0.2076 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6721 2.2299 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5561 1.7767 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 -1.2838 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 0.6948 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6555 -1.1113 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 0.8850 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6977 -3.7292 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1967 -3.2320 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 -3.7178 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 4.2024 -0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5303 3.9864 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -1.5619 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 1.9235 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -1.8892 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6662 2.0939 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9082 -1.7011 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0241 0.2865 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 37 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 10 18 1 0 0 0 0 10 26 1 0 0 0 0 11 19 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 69816147 > 0.6 > 1 2 > 37 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 -0.15 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.29 30 0.15 31 0.15 35 0.15 36 0.15 37 0.45 38 0.15 39 0.15 4 0.12 40 0.15 41 0.15 42 0.15 5 0.03 6 0.12 7 -0.12 8 0.62 9 0.05 > 2 > 6 1 1 donor 1 2 acceptor 6 20 21 22 23 24 25 rings 6 3 4 5 7 8 9 rings 6 4 5 10 11 18 19 rings 6 6 12 13 14 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04294F5300000001 > 104.2281 > 30.471 > 10165383 225 18200880570133354209 10319926 262 18341316830782998642 10411042 1 18122625230982031255 10595046 47 18334013930443698952 10675989 125 16968856668145251405 11101153 10 18265615579301020260 11273773 42 17605575417059315196 11315181 36 18113337535411493460 11524674 6 16773799224873288087 12107183 9 17829882140986344314 12236239 1 17748826314920568619 12390115 104 18200606786973636801 12403259 415 17846489349169344032 12596602 18 17530966912103139152 12969540 114 16415472740830828940 13073987 5 18335698352229747186 13140716 1 18194410107623340611 13167823 11 18334009489363567330 13403585 85 18412541024702584192 13583140 156 17917419930924978646 13782708 43 17631729490652062718 13911987 19 16845291665971705004 14341114 176 18334860532700840444 14844126 61 18335424625200680059 14856354 85 18337961189308056255 15042514 8 18337674243323861843 15183329 4 18408886222640573682 15250474 111 18261096457925755330 17844677 252 18410017658723649344 17980427 23 18260555523451953941 18927931 339 18411141359348936279 21033648 29 17631996608032663864 21033650 10 18192459427602858972 21065198 48 18260263028264179810 21236236 1 18412262822417132437 21267235 1 18336550516506460035 21279426 13 18128259982823131574 21792961 116 17846504708478523462 22182313 1 17560534919089781718 23081809 10 17821450158427911554 23402539 116 18408318903993398982 23536379 177 18334575733598745410 23557571 272 18343871008477824476 23559900 14 18341042025173177481 23569914 2 17619292855066131992 23569943 247 14547914793492162932 3298306 158 17988642956930264318 335352 9 18410852197161104343 34797466 226 17988654029730350164 350125 39 18413390964096632049 3633792 109 17458891679183607383 4073 2 18040441023214434986 4214541 1 18410011022740584264 445580 37 18336839649594599548 497634 4 18114177557805014214 5104073 3 18265342711401464563 5265222 85 18198911486679058478 5283173 99 18413107239000124736 559249 180 18338230462931395330 5969126 39 18200584913058464167 6327066 14 18117551822122307389 6700243 42 17770818823824795476 67856867 119 18189058753823027980 7495541 125 18272931669937825360 7808743 9 18337671906218074633 9981440 41 18334865970129866403 > 497.77 15.03 2.97 0.85 20.15 0.49 -0.01 0.8 0.81 -5.64 -0.17 0.53 -0.04 -0.4 > 1112.13 > 264.1 > 2 5 10 $$$$