22283 -OEChem-09042104503D 49 50 0 1 0 0 0 0 0999 V2000 -4.6758 1.9437 0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 -1.7275 0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -1.2525 2.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 -2.5577 -0.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 1.1980 -1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8896 1.2649 -0.8038 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6105 2.0835 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 -0.1806 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6675 2.1284 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8389 -1.0177 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 2.8867 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 -2.4225 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 3.0268 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 -2.4374 0.4117 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0627 1.7040 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 0.8344 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 -3.8715 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -0.5017 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 -1.1975 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 1.3803 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3465 -1.2478 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 0.6378 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -0.6743 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 1.2579 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8967 3.1140 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 1.6894 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6447 -0.6565 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 -0.1752 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 1.1106 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1678 2.6087 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4013 -1.1174 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 -0.5116 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6345 3.8937 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 2.3915 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 -2.9432 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 -2.9788 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 3.5850 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 3.6515 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -1.9467 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 1.1673 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 1.9351 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0775 -4.4507 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 -4.3730 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -3.8898 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 1.8351 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3261 2.4012 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0879 -1.2611 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 -2.8754 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3501 0.5449 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 45 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 19 2 0 0 0 0 4 21 1 0 0 0 0 4 48 1 0 0 0 0 5 22 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 47 1 0 0 0 0 M END > 22283 > 0.6 > 2 5 49 46 33 41 43 32 23 7 16 27 39 12 21 50 31 1 37 10 8 40 38 11 51 25 15 24 4 18 22 45 28 35 36 19 26 14 44 3 29 42 17 13 48 47 34 30 6 9 20 > 20 1 -0.68 14 0.28 15 0.14 16 -0.14 18 0.09 19 0.63 2 -0.43 20 -0.15 21 0.08 22 0.08 23 -0.15 3 -0.57 4 -0.53 45 0.4 46 0.15 47 0.15 48 0.45 49 0.45 5 -0.53 6 0.28 > 2.2 > 6 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 donor 1 5 donor 6 16 18 20 21 22 23 rings > 23 > 0 > 2 > 0 > 0 > 0 > 1 > 25 > 0000570B00000002 > 51.7422 > 30.446 > 10498660 4 18335125476390672637 10674148 151 17416697847142055172 10730089 88 18272386256013912588 10759866 29 17968374563651487480 10764073 3 17552309404014885930 108634 29 18413110571778442014 11578080 2 16915926547365135274 12054548 360 18343580754672129540 12403259 226 17836932570036397490 12553582 1 18342443825601130613 12596599 1 17703782618292832297 12788726 201 17773323335525365520 13140716 1 18267005186130995819 13402501 40 18340485685464308551 13464514 151 18410291423870196730 14114211 68 18045808709551658079 14251740 79 18126297341571743350 14251745 187 18268422615216815456 14251757 5 18337683017260942204 14363568 33 16822229679850891185 14790565 3 18197225745811257289 14931854 50 18412538786977306965 15210252 30 18261395576453953588 17357779 13 18127130998928991676 17492 54 18333724728515205845 19591789 44 18339641114811262921 20465049 17 18267871575661133215 21141583 151 18342736278128686261 21634736 98 18124316004417171814 221357 26 18271243949327049039 22182313 1 17985265429171860976 22907989 373 17978269133694843268 23419403 2 17202476870329990376 23557571 272 18267033919267384510 23559900 14 18342737404369908256 238 59 17901117325621738992 2637199 183 18266744584621678799 2748010 2 17762891473821483681 3052486 1 18188753063419626296 3323516 105 18343579650813150525 3493558 16 15944016732007254996 469060 322 16443635713369535451 484985 159 13683227955255993748 5283173 99 18337952419749845320 58250162 1 17979332193380984579 59755656 520 16732991929208714906 6287921 2 17115802565827495539 > 443.98 7.16 4.16 1.42 0.31 1.04 -0.34 -2.25 3.57 -2.35 -0.74 0.44 0.08 0.55 > 911.07 > 253.7 > 2 5 10 $$$$