60527311 -OEChem-04262414473D 46 50 0 0 0 0 0 0 0999 V2000 -1.4539 -3.1186 -0.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 -1.0853 0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 -1.4323 -0.1405 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7613 0.5569 0.5755 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 0.7629 -0.5805 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1812 0.0553 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 -0.9105 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 0.9838 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1312 0.3605 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 -1.5258 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -1.9018 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 -2.1671 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 -0.0836 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4927 0.3333 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8790 -2.2952 1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 2.2527 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 1.9065 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 2.0093 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0062 1.5983 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2367 2.5448 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -2.2776 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 -3.5601 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3014 3.0125 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 3.2833 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 -3.6708 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -4.3121 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7943 4.2728 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 4.4080 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2894 0.8069 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1067 -0.3926 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0909 -3.0429 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1010 -2.6414 1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7803 -2.1009 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 2.9998 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -0.4231 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5314 0.1277 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0222 1.8462 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6578 3.5217 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 -1.8140 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 -4.1371 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2212 2.9050 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 3.3984 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6530 -4.2566 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4532 -5.3970 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3337 5.1635 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 5.4009 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 35 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 36 1 0 0 0 0 5 13 2 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 21 2 0 0 0 0 12 22 2 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 23 41 1 0 0 0 0 24 28 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 60527311 > 0.8 > 1 19 14 10 16 11 15 7 21 3 13 4 6 20 8 12 5 17 2 18 9 > 42 1 -0.57 10 0.05 11 0.71 12 0.12 13 0.13 14 -0.15 15 0.26 16 -0.15 17 -0.15 18 0.23 19 -0.15 2 0.05 20 -0.15 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 -0.55 30 0.15 34 0.15 35 0.37 36 0.27 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.15 7 -0.24 9 -0.15 > 4 > 10 1 1 acceptor 1 2 cation 1 3 donor 1 4 donor 3 4 5 13 cation 5 2 6 7 8 9 rings 5 4 5 13 17 18 rings 6 10 12 21 22 25 26 rings 6 17 18 23 24 27 28 rings 6 6 8 14 16 19 20 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 039B92CF00000001 > 75.4528 > 50.946 > 10411042 1 17907016179951835238 10439779 11 18268703922800617200 10937287 8 18195807598969461436 11059845 2 17765684187125291248 11456790 92 17755591438917046337 12107183 9 18048861173617956184 12166972 35 18128814140909588403 12422481 6 18191558970576928152 12925494 130 18193276291960766481 12978246 48 17903354045615889417 13140716 1 18336824294675033250 13402501 40 18118123563408897159 13590594 115 17906743505204059962 138480 1 18267021665878318684 13878862 14 18189599576194332101 13965767 371 18114731741988880796 14020679 6 17822843304117002042 14068700 686 18195253441009878123 14790565 3 18120378915519719516 14849402 71 18339088085720839336 15081414 286 18268991977862267318 15082195 135 18269251570244219503 151778 21 18410294752158660272 15198563 99 17766862532966721838 15320467 1 18410855460387612057 15351339 4 16387593214617994661 15400415 2 18194963169756236937 15420108 30 18198601394219333130 16087824 20 17762621689756938661 1768 85 18410865343586596537 18681886 176 18196646298672161315 19246450 95 18195780047451091192 21033648 29 17386562441491086429 21065198 57 18409451358553448787 21133410 127 18040714805093277917 21315764 268 18335983069890870517 21859007 373 17387394767620334157 21860390 5 18200595774424049038 21987483 16 18188781656251767227 22122407 14 18126579912324589305 23559900 14 18338796702523842675 24771293 8 18129077019385178906 4015057 19 18337102359843245879 5081480 168 17414473573636075150 5104073 3 18334579044834226723 5252454 2 17987520497001698635 5265222 85 17976833296026537556 57124632 79 18341043099242107600 5776283 40 18192170367872497332 58902169 19 17770758158403710941 6371009 1 17907556362109079460 653340 110 17548407563428584808 6700243 42 15961788194566624612 7399639 24 18119822553682075067 7808743 9 17618503624638622024 79837 15 17832138695260377602 9777508 108 17621029202810784840 9981440 41 18193835079119362659 > 550.43 11.89 6.48 0.81 14.5 0.95 -0.05 6.33 -1.88 -9.16 -0.02 0.19 0.18 1.44 > 1247.283 > 289.9 > 2 5 10 $$$$