5281695 -OEChem-04162405423D 41 43 0 0 0 0 0 0 0999 V2000 0.0286 -0.9330 0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1771 2.5536 -0.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4721 -0.5336 -0.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9798 1.7424 -0.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 2.7758 -0.4257 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2426 -2.9894 0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3185 -0.9485 0.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 0.4564 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 -0.7831 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 0.1998 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 1.4511 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 1.6611 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 0.5486 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 -0.1016 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1058 -1.9407 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 -0.6106 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 -1.8529 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 -0.1080 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -0.3801 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 -0.3926 1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 -0.6649 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9891 -0.6711 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 3.1097 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1733 -0.3640 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0057 -1.2244 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 -2.9094 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 0.0959 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 -0.3790 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -0.3982 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 -0.8722 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3429 2.4718 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 2.4206 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5054 3.4461 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0713 3.9878 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1795 -2.7538 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9626 -1.1905 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9035 0.5881 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2452 -0.3548 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9997 -0.3579 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6182 -2.1268 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0515 -1.4231 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 12 2 0 0 0 0 6 17 1 0 0 0 0 6 35 1 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 13 16 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 5281695 > 0.8 > 1 2 > 32 1 -0.16 10 0.05 11 0.09 12 0.47 13 0.08 14 0.03 15 -0.15 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.28 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.45 35 0.45 4 -0.53 5 -0.57 6 -0.53 7 -0.36 8 0.09 9 0.08 > 4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 6 1 8 9 10 11 12 rings 6 14 18 19 20 21 22 rings 6 8 9 13 15 16 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 0050979F00000001 > 102.7974 > 50.781 > 10 15 18059559310218597850 10411042 1 18265334091929809951 11405975 8 18341053038133930219 11524674 6 16988557992163375750 12166972 35 17821733836417053084 12236239 1 17531528690168765782 12516196 113 18343300371054805880 12553582 1 18334845126252366027 12633257 1 18340775918222246539 12788726 201 18187922820413275849 13140716 1 18339078319413302563 13288520 33 18409730655712390359 13402501 40 18201441350695910526 13540713 4 18265317586185875141 13740256 8 18410575110717738854 13782708 43 17775283829688725518 13862211 1 18408882949743976127 14341114 176 18342175600281588681 14386348 63 18059856143259776326 14790565 3 17547575877245105369 14955137 171 18131632313797433984 15196674 1 18337670926943879869 15238133 3 17131288917117620665 15537594 2 18113334206538202091 16087824 20 18263643958286249173 17492 89 17979635959560403087 17804303 29 18410289216167264349 1813 80 17241032314461766069 18681886 176 18334295388520258302 18927931 339 18411138039217949207 19141452 34 17917427665813185927 200 152 16515683321434160526 20028762 73 18200871902731653927 21033648 29 17203030916156700674 21267235 1 18335144206658719051 2297311 6 18412548682792647382 23035841 295 18408323268097169322 23175994 123 17489869353716525937 23366157 5 17897723399589113564 23402539 116 18408880716255318566 23522609 53 18118717424158292277 23557571 272 18200596891674610556 23559900 14 18339073916718850769 25147074 1 18261974988932624220 3004659 81 18186522107714906350 335352 9 18409165515974351959 3411729 13 18195801002385745536 34797466 226 18201447982868759492 350125 39 18408325480353687693 4340502 62 14908186373917522437 5104073 3 18268717297887758043 59755656 215 18339361860270107678 6823239 73 18341604941473755464 7495541 125 18273212011327837352 8863177 126 17679034931103376459 9709674 26 18119809372601094395 > 473.4 13.75 2.6 0.99 7.23 1.48 0.18 -8.04 0.2 -1.59 0.07 0.9 0.03 0.75 > 1041.593 > 255.3 > 2 5 10 $$$$