20881604 -OEChem-04242402313D 50 53 0 0 0 0 0 0 0999 V2000 -2.8825 2.2681 -1.9963 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8154 -0.8173 -1.9622 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7092 -2.4616 0.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 1.3032 -1.6093 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 -0.0249 0.5646 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 -1.4157 0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7038 -1.2612 0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7605 0.3432 -0.7052 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 0.4027 -0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -0.2598 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7096 0.8230 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1054 1.0765 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 -0.7418 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 0.1692 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 1.5475 -1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -1.1720 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0472 0.0489 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 -1.4126 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4707 2.3760 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 -0.9943 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3541 0.3208 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6613 -1.6839 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7777 2.6478 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7193 1.6203 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 -0.4732 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5225 -2.3964 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 -0.2540 1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 -3.6264 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7434 0.8762 1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5191 1.4316 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0295 1.7403 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 0.7003 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 1.7697 -2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 -1.7054 1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -2.1531 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 3.1866 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1426 -0.4144 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8390 -2.0253 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9291 -2.5101 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9002 -1.4754 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0617 3.6593 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7389 -1.4047 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7365 1.8336 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7363 -0.9329 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1249 1.0838 2.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 -3.7888 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4287 -3.4999 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4239 -4.5009 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7133 2.0733 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6330 2.6272 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 20 2 0 0 0 0 3 26 2 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 6 40 1 0 0 0 0 7 17 1 0 0 0 0 7 26 1 0 0 0 0 7 42 1 0 0 0 0 8 25 1 0 0 0 0 8 30 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 32 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 44 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 45 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 20881604 > 1 > 1 59 14 60 37 19 41 52 5 35 27 45 28 57 13 36 18 46 20 23 62 34 12 29 32 44 38 25 4 53 10 55 42 39 30 24 21 31 54 58 15 50 16 40 6 8 7 17 48 56 43 33 11 61 9 51 49 26 22 47 2 3 > 45 1 -0.57 10 0.18 11 0.36 12 0.09 13 0.09 14 -0.15 15 0.63 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 0.54 21 -0.15 22 0.44 23 -0.15 24 -0.15 25 0.17 26 0.57 27 -0.15 28 0.06 29 -0.15 3 -0.57 30 0.16 31 -0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.55 40 0.37 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.63 50 0.15 6 -0.73 7 -0.55 8 -0.62 9 0.12 > 7 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 6 12 17 19 21 23 24 rings 6 4 5 9 10 11 15 rings 6 8 25 27 29 30 31 rings 6 9 10 13 14 16 18 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 013EA0C400000001 > 94.887 > 60.93 > 10 15 17775283858993438087 10055352 69 17915177052233485240 10669705 162 7925644336086002568 10673678 19 17846781845485803584 11135926 11 15936405633394284083 11315181 36 18410856560642018585 11719270 70 13190340158789051608 12596602 18 18343021052093980818 12838862 33 17967526845188457501 13914758 101 12757144658517923622 14251764 18 18040436616319129560 14461889 52 18342458166855576202 14849402 71 18410298046863365232 15183329 4 12535627163736037368 16989713 51 17345744339072664583 16994733 274 18130786711925009368 17686467 74 18189614019836772353 18608769 82 18412541029097960440 19315958 150 18200320897287269963 19377110 9 17676767582958939704 2026 5 12757150168946134704 21130935 74 18410857621040842946 21792934 111 17385726859482554517 23576562 1 15050864491622304617 24771293 8 18260832618326932756 3383291 50 15936700293546359152 3418910 222 18130519607835641616 3663271 9 18411135814604056106 397830 11 18060420235305298118 4073 2 18343868792459640731 4093350 32 17703512104600149756 4403749 210 18131627890097086143 44317340 157 17560802100927033990 4625314 4 18413109429549379638 5080951 261 18334845135290947335 5265222 85 17846497053908487615 5364581 5 18272366524823930537 5758199 1 18334299747210535026 68570916 9 18410572912032346698 9689198 14 17418094321772871768 9953998 17 18411419492967353353 > 595.45 24.35 2.85 1.46 29.92 1.07 0.3 -4.9 -9.25 -5.44 -0.08 1.09 -0.56 0.03 > 1306.797 > 316.9 > 2 5 10 $$$$