10047086 -OEChem-05032421053D 46 49 0 1 0 0 0 0 0999 V2000 2.9116 -1.9257 0.5454 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 -2.2676 1.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4734 -2.8272 -0.4376 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7059 -2.8120 -0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 -0.3790 0.3508 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 2.3863 -0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5358 -0.7531 0.6001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 -0.8710 0.7059 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0304 0.7067 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 0.0632 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9238 1.9444 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 1.3134 -1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7287 -0.6802 -0.9278 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2510 -1.5658 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 3.5908 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 0.6946 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 -0.9985 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 0.5866 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 -1.6900 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6938 -1.5905 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -1.1614 1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4466 -1.4002 -1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 1.9367 -0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8339 1.6872 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 3.0682 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3426 2.9441 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 0.9739 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 0.3826 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3189 -0.7222 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 0.2835 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 2.7421 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 1.7240 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 1.6441 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7017 1.0652 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9523 -0.8046 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0245 3.9444 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9349 3.4220 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 4.4036 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5619 -2.0044 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -1.0465 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7704 -1.4903 -2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2772 -1.0701 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 2.0381 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6624 1.5891 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9057 4.0576 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7943 3.8388 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 4 20 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 8 17 2 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 22 1 0 0 0 0 18 24 2 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 10047086 > 0.8 > 1 70 48 75 20 63 52 19 79 21 66 10 60 40 62 42 43 58 81 7 49 55 73 30 27 50 64 5 53 16 38 13 37 76 3 69 72 11 65 32 77 39 67 54 71 59 44 68 74 31 46 61 41 29 51 78 80 28 25 47 57 12 56 22 33 8 26 15 18 6 45 4 34 14 36 24 23 2 17 35 9 > 34 1 1.45 10 0.36 11 0.27 12 0.27 13 0.35 14 -0.01 15 0.27 16 -0.14 17 0.17 18 0.12 19 -0.15 2 -0.65 20 0.57 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.85 6 -0.81 7 -0.55 8 -0.62 9 0.36 > 4.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 5 7 13 16 18 20 rings 6 16 18 23 24 25 26 rings 6 5 6 9 10 11 12 rings 6 8 14 17 19 21 22 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 00994E6E00000001 > 56.1477 > 50.854 > 10670039 82 18338237171607183788 11405975 8 18336824174057577883 11595378 159 17022903406556681277 11720765 8 17488758770618258748 11796584 16 7853584529728336850 12107183 9 17903630787559505563 12403259 118 18269540689519216930 12422481 6 18120344633264407824 12633257 1 18120081797833773043 12788726 201 17033898819741183142 13224815 77 18408880728681121815 13583140 156 17751626655357532647 14251764 38 18409446951447556736 14289901 80 18260543420371484075 14341114 328 18187365441042830353 14739800 52 18338225063951568280 14848178 5 8934998135813095388 14849402 71 18114183043354002344 14950920 106 17749384824083613011 15163728 17 18130240314506358556 151778 21 18271806783231677894 15961568 22 18335702805299008749 17349148 13 16008751333353467899 17844677 252 18411989026604862515 17868525 174 17975405824737057986 20567600 9 18408329886910713644 21065198 57 18339922602283180495 21120745 212 17913767495284837127 21315764 268 18190178975914785349 21503847 285 18263927644331658314 21623110 236 18410573972995160229 21864079 5 18272358763680428164 23227448 37 18412543185218918189 23559900 14 17914897534817914534 245318 6 17171814879565914028 2838139 119 17986388000716575124 3459 39 17843094117687986304 392239 28 17898301742958077019 474 4 17967537904022155270 5104073 3 18261114041352430051 5895379 119 17700419074742509416 6086070 43 17682088029363142695 6287921 2 18334298664688865956 633830 44 18338513045419090991 7097593 13 17827904136205109947 7808743 9 18124311868664670668 960060 61 12607407728024927504 > 501.39 11.77 3.95 1.33 0.68 2.06 0.08 7.77 0.93 1.23 -0.01 0.7 -0.27 -0.98 > 1078.339 > 279.6 > 2 5 10 $$$$