645236 -OEChem-04192419083D 38 41 0 0 0 0 0 0 0999 V2000 1.8676 -3.6332 -0.1948 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6677 2.4654 0.6423 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 3.5198 -0.7135 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 3.4362 1.4181 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5637 0.7487 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 -1.2446 -0.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 1.5576 -0.1274 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 -0.8332 -0.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 2.6828 -0.2424 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 0.6337 -1.1502 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 0.4133 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 1.4679 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 0.8423 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -0.9262 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 0.2564 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 2.2381 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9396 0.0065 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 2.7330 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 -2.2688 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4078 -0.0713 -1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 -0.3440 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1683 -2.6264 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3488 -4.0397 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6253 -1.4946 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 -4.7080 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 -1.0926 1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2577 0.2810 1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 0.1253 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 2.9687 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1754 -1.0103 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9961 0.5535 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2353 1.6462 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 -1.9335 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4651 -2.5021 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2897 -4.5408 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0288 -5.7761 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8133 -1.7247 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6330 1.0332 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 23 25 2 0 0 0 0 23 35 1 0 0 0 0 24 26 1 0 0 0 0 24 34 1 0 0 0 0 25 36 1 0 0 0 0 26 27 2 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 M END > 645236 > 0.8 > 2 40 29 6 42 14 23 27 33 16 28 5 41 8 45 20 1 24 43 26 17 38 10 49 7 44 21 25 18 13 19 47 15 52 37 12 4 31 51 11 3 48 9 30 46 32 34 39 22 36 35 50 > 36 1 -0.08 10 -0.73 11 -0.03 12 -0.17 13 -0.09 14 0.52 15 -0.14 16 0.14 17 0.72 18 1.16 19 -0.05 2 -0.34 20 0.48 21 -0.04 22 -0.15 23 -0.15 24 -0.15 25 -0.11 26 -0.15 27 -0.01 28 0.15 29 0.15 3 -0.34 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.34 5 -0.28 6 -0.57 7 0.6 8 -0.58 9 -0.71 > 6 > 9 1 10 donor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 1 19 22 23 25 rings 5 5 21 24 26 27 rings 5 7 9 11 13 16 rings 6 7 8 11 12 14 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0009D87400000002 > 35.9624 > 45.801 > 10411042 1 18123462779226358902 11070050 100 17915724573962395976 11135926 11 18337944692728633756 11370993 144 18335143073304109633 11399510 152 18268167495124376195 114674 6 18187646881813472682 12107183 9 18126012555655126665 12422481 6 17487617412517612255 12596602 18 17774451602438846475 12730499 353 18336271231704386494 13009979 54 17701540606667274296 13140716 1 18196637713453626584 13533116 47 18410862057862736003 13540713 4 18116134611299136901 13785724 45 17912377432765860719 138480 1 18267572534278828990 13955234 65 18412539933849287672 14028597 1 17775006808334508400 14347424 109 18341056225268721809 14739800 52 17202752817140498441 14790565 3 17904768026164282564 14863182 85 18261677081626823412 14950920 106 18272098171705343939 15042514 8 17619908353542213414 15475509 84 17987802886901986905 15927050 60 18197214961390762590 15950262 2 15336559518819768120 16994733 274 15409755068758967144 17859628 70 18410293597118302286 17913733 40 18340204223172066081 19319366 153 18199183082218333116 19611394 137 18261671472727349266 20739085 24 18409739451979791405 21049683 271 18262246530287587886 21365058 27 18120105132470369844 21421861 104 18201726123800679285 21781051 124 18041850627164512768 21796203 349 18269851825603916482 221490 88 18264481798096956260 22182313 1 18041540482632599741 23559900 14 18192976154369037540 239999 70 17821443586199819944 3117164 225 18197222434696849241 314194 84 18340197497343555343 3178227 256 18410012165597374728 3421961 26 18409730634111109083 3737641 26 18408886222329480389 44317340 157 9511463325851288259 5104073 3 18342464712469741985 5309563 4 18194680367628850431 5486654 36 18122626046413218785 563151 74 18270409407227370475 613672 6 17906146483307526726 6679774 75 18042671962609353890 79837 15 17618774095412806474 8863177 126 18187654587391054699 9841814 1 18271531892313569566 > 506.01 13.45 5.21 1.12 23.05 1.25 0.13 6.92 4.95 -11.2 0.68 1.53 -0.15 0.97 > 1109.82 > 276.8 > 2 5 10 $$$$