60071153 -OEChem-05052405133D 37 39 0 0 0 0 0 0 0999 V2000 2.1301 -1.1131 0.3914 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 -0.4914 0.2631 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 -2.1172 -0.3579 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2752 2.4716 -0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 0.1244 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 1.2815 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 -0.8854 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 -1.4559 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 -2.7558 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4785 -0.0754 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4282 2.2388 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 -3.0317 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 1.5297 -1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 0.0855 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 -3.8158 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 0.8819 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4581 2.0391 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 0.3648 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 0.9979 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 1.5609 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 2.1656 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 -0.9689 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 -1.8178 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 -4.0224 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 3.1469 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 2.2700 -2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 0.6255 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 1.9225 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 -3.4964 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 -4.0588 0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 -4.7389 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2847 0.7270 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2401 2.7847 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -0.3233 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 0.8114 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 1.8261 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 2.9070 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 7 2 0 0 0 0 3 12 1 0 0 0 0 4 20 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 24 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 60071153 > 0.6 > 3 33 6 28 41 38 40 9 26 7 31 32 20 24 25 39 35 16 36 23 21 14 34 8 18 15 1 37 12 11 22 42 2 10 17 13 29 19 5 30 27 4 > 30 1 -0.6 10 -0.15 11 -0.15 12 0.16 13 0.14 14 0.1 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 0.16 21 0.16 22 0.15 23 0.4 24 0.15 25 0.15 3 -0.62 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 6 -0.14 7 0.62 8 0.41 9 -0.14 > 3 > 7 1 1 donor 1 4 acceptor 3 1 2 8 cation 3 2 3 7 cation 6 2 3 7 8 9 12 rings 6 4 14 18 19 20 21 rings 6 5 6 10 11 16 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03949CF100000003 > 77.6899 > 35.658 > 10165383 225 18342465858550874161 10493431 412 18340209682218339401 10871710 139 17976267051146488527 11370993 70 18411133623727707608 12035758 1 18266165138231974562 12107183 9 18337376185762557072 12173636 292 18268987755592845966 12390115 104 18270978945312359688 12403259 118 18186799197124215625 12403814 3 18114175384762779313 12633257 1 16226053322456597568 12788726 201 17907583879764143670 13134695 92 17617371788570083335 13140716 1 18409446973217876930 13583140 156 17023726940834028362 138480 1 17762619495128532894 13965767 371 18261100851581820296 14026960 21 18334299721451208901 14123255 52 18412545409500144568 14142880 1 18265044911274997991 14341114 328 16950855785422310464 151778 21 18410296887057911472 15342168 16 18341052926338225145 15840311 113 17978233756593304605 17134986 127 18412268302821983998 1741750 31 18342457083979875114 1798214 55 18412826880366790088 18222031 100 11819279974698928929 18785283 64 18337392613263961946 19784866 34 18201716245323391616 1979834 28 18261972755876424233 19930381 70 18339361860185451649 20261772 1 18187646946469784780 204376 136 18412826884745815649 20626108 58 12685677584314150569 21524375 3 18409725200988243706 21731228 192 18335700567842196922 23227448 37 18340206396541730941 23558518 356 18335979882630472298 23559900 14 18048879589888711347 27216 239 18334012813404218169 283562 15 18124866009208190383 474 4 18340204094402155089 49207404 50 18261125036463224721 5048184 11 18411702118605168800 6287921 2 18337121046691894357 633830 44 17773888510366648485 6438718 38 18057043729712071726 7064713 232 18410008874972456908 7364860 26 18196092131720540662 7808743 9 18194405713376457048 9862522 239 18188192256628479404 > 412.25 8.81 3.87 1.11 0.46 3.21 0.05 -8.46 -2.84 1.63 0.94 -0.2 -0.43 0.15 > 900.632 > 220.3 > 2 5 10 $$$$