261000 -OEChem-05092408113D 45 48 0 1 0 0 0 0 0999 V2000 4.8981 -0.8764 -0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8215 -0.2550 0.7491 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 -0.3825 -0.4052 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6301 0.6978 0.2801 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7372 -0.3734 0.5448 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3200 0.9313 -0.4759 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6025 1.8452 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 1.1393 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 -0.3872 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6751 -1.6365 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 2.1025 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 -0.0246 -1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 -1.1878 1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 -1.6113 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8377 -0.3897 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8541 2.1518 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 0.8675 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7116 -1.6309 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 0.9160 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8316 -1.5849 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6247 -0.3111 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 0.3510 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 1.1895 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 2.5035 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 2.4620 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7489 1.5729 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1755 1.2993 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1919 -2.5873 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 3.0463 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 2.0006 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 -0.8134 -2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 0.0802 -2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 0.9077 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 -1.1179 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 -0.8535 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -2.2530 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 -2.5666 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 2.2965 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 3.0192 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -1.8057 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1477 -1.7127 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1527 -2.5531 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4335 1.8530 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 -1.6407 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5046 -2.4349 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 40 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 14 2 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > 261000 > 0.6 > 1 > 19 1 -0.68 10 -0.29 14 -0.15 15 -0.14 16 0.14 17 -0.14 18 0.14 19 -0.14 2 -0.57 20 0.06 21 0.49 28 0.15 3 0.14 37 0.15 40 0.4 43 0.15 5 0.28 6 0.14 9 -0.14 > 1.4 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 5 7 8 rings 6 15 17 18 19 20 21 rings 6 3 4 6 9 10 14 rings 6 6 9 11 15 16 17 rings > 21 > 4 > 0 > 0 > 0 > 0 > 1 > 5 > 0003FB8800000001 > 63.6589 > 35.631 > 10366900 7 18261684713430156867 10759866 29 17968104139804997030 11132069 177 18272369789119926695 11796584 16 16225763043392672227 12236239 1 17748830683482518668 12251169 10 18343584049149344311 12403259 415 18343294860496220792 12403814 3 18413100672100305581 12553582 1 18410576197455241391 12633257 1 18202278121645628595 12670546 177 10303813198219852507 12892183 10 18188470403648711248 13140716 1 18269552904580059059 13224815 77 18409451392443383597 13533116 47 17895186663102439947 13581323 91 18187359905093827380 13583140 156 17823673365853133748 13675066 3 18412822495057143485 14178342 30 18126565613681842464 14223421 5 18339922597792391389 14289901 80 17313105228547428468 14341114 176 18409450284505358056 14790565 3 17545324536850645340 15196674 1 18341048605184244533 15375358 24 18342173341597931853 15536298 74 18131074852511289805 15788980 27 16660360385737522399 16945 1 18270116803663263268 17349148 13 18409438194357042727 17804303 29 18411983554810973468 1813 80 17385443236958346517 18186145 218 17561087994633950646 19141452 34 18202284740754909511 19862831 5 9007063473782137325 200 152 13839983322404312183 20028762 73 18059291088899806191 20261772 1 18272085019608037311 21033648 29 17274528833032478699 21069387 34 15791738472742108977 21267235 1 18410582772696983703 21421861 104 18042686087569931859 21503847 285 14333126412254758602 22182313 1 18128819642314139518 22854114 59 18131634482629051459 23184049 59 18272654584064120141 23366157 5 17825955007437793093 23402539 116 18412536622730397151 23557571 272 18270970041750170620 23559900 14 18338524014944510590 2748010 2 18342452629866843236 2838139 119 13181297869788769626 296302 2 16917061187683281904 335352 9 18341331102241833333 34934 24 18411412904635259727 350125 39 18412829101297587056 4340502 62 15123795097907744327 465052 167 18334018297682024011 474 4 14691702455593289522 5104073 3 18412259545109075689 5374978 207 18408885139802419491 59755656 215 18337674105162170182 7097593 13 17682101197812000274 8272917 22 14117529705018788364 9709674 26 18270679749363856951 > 420.43 9.59 2.07 1.15 4.96 0.45 0 -1.7 -2.91 0.23 -0.03 -1 -0.22 0.28 > 918.164 > 228.3 > 2 5 10 $$$$