62544806 -OEChem-05032422493D 37 38 0 0 0 0 0 0 0999 V2000 -2.5380 2.1328 0.9661 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 1.3148 -0.9814 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6487 -1.2699 -0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 -0.4409 -0.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6453 -0.2511 0.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 0.1247 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1025 -0.1279 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 0.6029 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7401 0.4457 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 0.9573 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9695 -0.9903 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -1.1726 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 0.4926 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 1.9323 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3814 -0.8048 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4211 -1.6374 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5264 -1.3264 -1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5405 2.6257 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9144 -2.6075 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0650 -1.0462 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 0.5531 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0156 -1.1164 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 1.9507 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9689 -1.9009 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6413 -0.2677 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 -1.8379 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 2.7840 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 -2.6550 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5740 -0.4361 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9085 -2.0762 -2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5397 -1.7306 -1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 3.1415 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2256 3.2054 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 2.5982 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7869 -2.7252 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 -3.3334 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9678 -2.8105 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 14 2 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 62544806 > 0.8 > 2 30 29 13 55 48 19 43 4 37 50 40 45 21 14 22 18 16 38 32 44 36 35 51 39 54 25 1 42 52 57 33 34 15 17 56 26 53 47 5 27 46 6 31 12 23 28 11 10 3 7 24 9 49 20 8 41 > 23 1 -0.08 10 -0.15 11 0.27 12 -0.15 13 0.08 14 -0.11 15 0.08 16 -0.15 18 0.28 19 0.28 2 -0.36 22 0.36 23 0.15 26 0.15 27 0.15 28 0.15 3 -0.36 4 -0.9 5 -0.57 6 0.05 7 0.45 8 0.17 9 0.2 > 6 > 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 8 9 14 rings 6 6 10 12 13 15 16 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03BA5BA600000002 > 51.6382 > 35.526 > 10447042 23 18411978083212464583 10912923 1 18131362907504628665 11046707 91 17775565339008784737 11471102 20 18186809080070394568 12236239 1 18343021064503849291 12403260 363 18337112267847462216 12616971 3 18338812117203419465 12916754 54 18335425621004935521 13533116 47 18412262843833836346 13760787 5 18336555966724857393 14251752 14 18338511946851240957 14252887 29 13326856608708630810 14576447 43 18410572851486216258 15183329 4 18341601596305959989 18186145 218 16950577566109795272 18222031 100 18261389984785932882 18681886 176 18412823560889716602 200 152 18410012109324969457 20028762 73 18272084955490360198 20281475 54 18272935999069693921 20554085 129 18125998502712739664 20612939 158 18187090563584227484 20645477 70 18259990370391234186 21054139 6 18412260610319551642 21267235 1 18264787492183350066 21637258 2 17417800760889922727 21709351 56 18261959522564857004 221490 88 18115328746822381874 23402539 116 18342737365224663761 23522609 53 18057071140842967865 23559900 14 18186809101460828952 23622692 118 18340765949017758896 25147074 1 18342189825598570361 2871803 45 18187082840900817403 29717793 49 18412545388373526327 3004659 81 18336256882313959907 312423 11 18340221707978932376 312425 54 13398637195169092959 314194 84 18271529784027906931 3286 77 18130785633882903888 351380 3 17989201582268174319 465052 167 17988924530996976399 474 4 17968672634725188804 495365 180 14923930241791741841 5104073 3 18338809918090630200 57096353 35 18337967752102298317 59682541 52 16588567722526130443 602551 16 16415473878665009119 6327066 14 17608661840398177660 67856867 119 18410577292909791744 7164475 11 18339646633348976736 7471813 234 18413105043929172072 7495541 125 17489864934084369642 76465 3 18202278096250260617 7970288 3 18059846295127289543 960060 61 18410006676455129525 9709674 26 18265067854858742866 9981440 41 17830465234627014888 > 373.16 12.97 2.51 1.2 14.24 0.49 0.38 -7.75 5.82 -2.34 0.24 0.95 0.2 -2.83 > 767.661 > 218.6 > 2 5 10 $$$$