257630 -OEChem-04252402243D 56 59 0 1 0 0 0 0 0999 V2000 5.2134 -0.2964 0.5467 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8545 0.6360 -1.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0998 2.0581 -0.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 -1.0516 0.3679 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0156 -1.0917 -0.3569 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9961 0.3350 0.1141 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9898 0.0071 0.1190 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4214 0.4707 0.7726 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0334 1.5074 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3199 -0.7712 0.4344 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3532 1.3671 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -0.3530 -0.7482 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2569 -2.1757 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -2.3619 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -2.1175 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 -1.8954 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0955 1.7794 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 -0.0713 1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 0.5746 2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9673 -0.6311 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6039 1.6608 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 0.2613 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8988 0.5640 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8659 1.5954 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 -1.1928 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -0.9253 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 0.3956 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 1.5937 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 2.4572 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1514 -0.7977 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 1.4917 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 2.1868 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 -0.0453 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7989 -3.1509 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 -2.1140 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 -3.1441 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8843 -2.7734 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2405 -2.9304 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -2.3167 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 -2.3131 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 -2.2736 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 2.0419 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 2.6268 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9867 0.7599 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 -0.0114 2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -0.9991 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7893 1.4766 2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 0.6264 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 -0.2854 2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -1.5202 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 -0.4927 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 2.6039 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1090 1.4318 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 2.3395 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 1.4726 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9772 2.2390 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 23 2 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 M END > 257630 > 0.8 > 1 3 5 4 2 > 10 1 -0.57 12 0.06 2 -0.57 20 0.06 21 0.06 22 0.45 23 0.45 24 0.34 3 -0.68 56 0.4 > 4 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 5 5 7 12 14 16 rings 6 4 5 6 7 9 11 rings 6 4 6 8 10 13 15 rings 6 8 10 17 20 21 23 rings > 24 > 7 > 0 > 0 > 0 > 0 > 1 > 12 > 0003EE5E00000001 > 76.4266 > 40.713 > 10014705 185 18260552242175735383 10366900 7 17704352182047516538 10411042 1 17330560255313342006 10498660 4 18410300215662567716 10906281 52 18200890499685940929 11315181 36 17847063289880629152 11405975 8 12252190692298191820 11961588 58 18187075166115915113 12011746 2 18272649043339965558 12236239 1 17822288011683664442 12403260 363 18124872365516474418 12422481 6 11963384128898306049 12788726 201 17487908808684128233 13224815 77 18273220772243716514 13631057 29 18058447771759518935 14528608 73 18344147003524612996 14790565 3 17981056206487316537 15196674 1 18411705365526565574 15238133 3 15213302976143842943 15375358 24 18335425646922204994 15788980 27 16732704952146691498 1601671 61 18409730681761918380 16945 1 18341332292428036347 17349148 13 18343293760625416355 18335252 98 18408891767734022891 18608769 82 18336550525407851947 18769570 83 16732695047731009893 19862831 5 18341612577667111779 200 152 17561359570101180479 20511986 3 18188757444702609438 20715895 44 18187079507911555797 21403212 168 11242235339699839807 21857420 4 12776228516648310301 22182313 1 18198366054942734566 22950370 63 9799691506588831590 23402539 116 18343015575593641364 23402655 69 18272651225273152687 23559900 14 18200024174248594880 2838139 119 17895464831212594021 296302 2 18186239519888037067 3286 77 17059483020325518106 335352 9 18410295783974061750 34797466 226 15697712701090718664 34934 24 18407759239964343426 350125 39 18267595774193763475 5104073 3 18335430045095492850 5283173 99 18189047616619498821 7495541 125 9367343739159365054 9709674 26 18271536286102153254 > 476.3 11.55 2.28 1.3 3.59 0.56 -0.4 -5.09 3.98 0.58 0.17 -0.93 -0.18 -0.09 > 1011.437 > 263.5 > 2 5 10 $$$$