9153752 -OEChem-04192418113D 47 50 0 0 0 0 0 0 0999 V2000 4.3575 -3.2433 -0.4646 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 -3.4811 1.1363 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 -3.4714 -0.9334 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4554 1.8909 -0.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3084 0.9102 0.8147 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 0.1512 0.2701 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -0.9466 0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -0.6333 -0.3601 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 1.7651 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 0.2598 1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 0.9222 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 -0.6217 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 0.4097 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 -0.3246 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 1.2792 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6758 0.5463 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9006 -1.7111 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 0.7009 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 2.6755 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 -1.3844 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9441 0.0585 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1689 -2.1988 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 1.5557 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1906 -1.3141 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 3.5061 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 2.9452 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 -2.8630 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 2.6168 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 2.2582 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 2.5514 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9354 1.0323 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -0.3313 2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2253 1.5855 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 0.2196 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 -1.4745 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 -1.0091 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 -2.4372 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 3.1629 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7446 0.7416 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3604 -3.2677 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8299 1.1419 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1778 -1.6941 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3982 4.5851 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5574 3.5864 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7378 2.5387 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4534 3.6689 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0406 2.2509 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 16 1 0 0 0 0 4 28 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 7 20 1 0 0 0 0 8 18 1 0 0 0 0 8 20 2 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 33 1 0 0 0 0 11 34 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 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 18 23 2 0 0 0 0 19 25 1 0 0 0 0 19 38 1 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 9153752 > 0.8 > 3 25 10 20 12 1 24 13 22 6 16 21 5 18 11 4 15 14 26 8 19 17 23 9 7 2 > 35 1 -0.34 10 0.37 11 0.37 12 0.37 13 0.41 14 0.1 16 0.08 17 -0.15 18 0.31 19 -0.15 2 -0.34 20 0.48 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 1.16 28 0.28 3 -0.34 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.84 6 -0.84 7 -0.62 8 -0.62 9 0.37 > 5.2 > 8 1 4 acceptor 1 6 cation 3 5 7 13 cation 3 7 8 20 cation 6 14 16 17 21 22 24 rings 6 15 18 19 23 25 26 rings 6 5 6 9 10 11 12 rings 6 7 8 13 15 18 20 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 008BACD800000003 > 115.2707 > 40.758 > 10595046 47 18412825819915991341 10693767 8 18201450130199803830 10906281 52 17532103841497203500 11719270 70 18339635742049820944 11796584 16 17632019740784626615 12107183 9 17981329989203584177 12730499 353 18335708302977843058 12788726 201 17418104208607992881 13533116 47 18342453760170982013 1361 2 18191586556471524236 13911987 19 18048896365957759716 14347332 77 18342729720710449567 14528608 73 18337391663749051108 15082195 135 17968951927621130484 15183329 4 18411699885712616385 15250474 111 18271514373553555591 15324884 4 17610369364839021352 15537594 2 17917429895154355239 15961568 22 17604144951471956980 16989378 47 17344934948374973430 16991971 28 18340773620874608350 16992752 21 17905046951070609950 16993438 75 17756429622537757674 17138139 8 17486479692349152678 17492 89 18411981360578908031 17818456 19 17700420182585927521 17844677 252 18411987936162944461 18335252 98 18261958578753713947 18681886 176 18341609356921649136 20645477 70 18408882936521243202 21285901 2 17894904148458676989 21344244 246 18342469127986467694 22182313 1 17605012440570945531 22393880 68 18343028817225903868 23559900 14 18341604863562723282 239999 70 18273220815657483654 25222932 49 17986949850567421903 3004659 81 18338795611349065226 3472631 163 16081933796790846524 4058900 60 18114754840581370352 4073 2 18261115222668655707 4280585 95 17980486663901514110 46194498 28 18334852809911805655 497634 4 18410292528325898581 543358 83 18339366266579102832 6025842 7 18410572920326693990 6695519 79 17839758288901903458 9709674 26 18334581239156248091 > 528.61 13.77 4.07 1.02 12.57 2.04 0.31 -0.85 -3.92 -5.08 -0.25 0.22 0.06 -0.8 > 1154.887 > 287.2 > 2 5 10 $$$$