57358748 -OEChem-03282409543D 27 29 0 0 0 0 0 0 0999 V2000 -2.6651 -2.5482 0.8186 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9610 -0.1117 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 1.2619 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4363 -0.6171 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 0.7566 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 -1.0332 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 -0.5270 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 1.6781 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 2.1828 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 0.4005 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -1.5378 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 1.1721 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0564 1.7538 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 -1.9669 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 -1.1086 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 0.2446 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -2.0989 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 2.7384 0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 3.2458 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 0.0871 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 -2.6010 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 2.2254 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 2.4768 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0371 -2.3721 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 -1.9706 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 -1.8314 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1337 0.5795 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 6 17 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M CHG 1 1 -1 M END > 57358748 > 0.6 > 1 > 21 1 -0.93 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.07 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.15 26 0.15 27 0.15 6 -0.15 7 -0.14 8 -0.15 9 -0.15 > 1 > 4 1 1 acceptor 6 2 3 4 5 6 8 rings 6 2 3 7 9 10 13 rings 6 4 5 11 12 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036B399C00000001 > 56.8517 > 20.349 > 10608611 8 18413384328588456920 10616163 171 18412265042873305966 10967382 1 18267866086149512454 11132069 177 18411694362025971208 11578080 2 16915075538809106355 12032990 46 18339646745170724030 12251169 10 18411139095489441489 12500047 106 18337665309089993349 12553582 1 17979920732734153199 12730499 353 17540810591406656229 13140716 1 18412545405242042320 13214271 11 18342731936196071684 13296908 3 18413671326855998646 13380535 76 18270115695693439703 14115302 16 18261399931397297645 14144814 61 18339641140148628064 14790565 3 16461658070559275661 14965852 173 18411135827003316591 15196674 1 18412543189139273980 15442244 35 18195244412951152914 15536298 74 18272086068160176188 16945 1 18339080363290435413 17804303 29 18341898450416027004 18186145 218 18041276582735637318 19107657 46 18411981351693119766 19591789 44 15175041822939300324 200 152 17775273950540900501 20510252 161 18342739653946354147 20871998 184 18202003248218391751 21267235 1 18411707564544513958 21501502 16 18410856564145896404 221490 88 18411143567183334418 2334 1 18339923821836932622 23402539 116 18271233955412716605 23463225 33 18410573946908403612 23557571 272 18272380771324831558 23559900 14 18270114601136376334 2748010 2 18341609351698104364 2871803 45 18336819892054071039 3312278 4 18411983567732675152 335352 9 18123750851003122524 34934 24 18410283684053889956 5104073 3 18412541012107638592 54173680 148 18410294735252818363 69090 78 18340200783225216261 7364860 26 18270677688101860096 8809292 202 18408606954654866339 9709674 26 18343022151315575038 > 323.4 6.65 2.4 0.66 3.09 0.41 -0.02 0.76 -0.06 -1.62 -0.22 -0.1 0.1 0.24 > 729.209 > 171.2 > 2 5 10 $$$$