44592945 -OEChem-05231307153D 50 55 0 1 0 0 0 0 0999 V2000 -0.4342 3.1715 -0.6761 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -1.0111 0.1403 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1556 1.5704 -0.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 -0.7566 -1.2864 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.6277 0.8297 -0.2842 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 -0.1046 -0.0291 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7943 0.8258 0.6042 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3951 -1.1034 1.0686 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1556 -1.8648 0.5984 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4312 0.8163 2.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 -0.2385 2.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 2.1712 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 -2.6454 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1644 -1.7340 -1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 0.3987 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 2.1587 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 -0.9244 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 0.3883 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 -1.3937 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 -0.6149 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 -1.3826 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8105 1.2129 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 -0.5489 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1224 0.7449 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8130 -2.3495 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6928 2.3841 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 -1.8213 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 -2.5623 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 0.5500 2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 1.7948 2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -0.8279 3.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 0.2571 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0806 2.2681 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 3.0224 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 -3.4103 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3002 -3.1810 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 -1.1811 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 -2.3568 -2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0111 0.9348 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 -2.3876 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8640 -1.5395 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 -0.9045 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 -2.4023 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 2.2233 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 -2.4712 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 -3.0753 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8894 -2.5481 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 3.0642 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 1.7633 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 2.9787 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 24 1 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 10 11 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 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 2 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 44592945 > 0.6 > 1 > 26 1 -0.57 12 0.06 14 0.27 15 -0.29 16 0.57 17 -0.14 18 0.12 19 0.41 2 -0.36 20 -0.29 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.28 26 0.28 3 -0.36 39 0.15 4 -0.81 42 0.15 43 0.15 44 0.15 5 -0.48 6 0.57 7 0.14 9 0.14 > 3.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 5 6 7 12 16 rings 5 6 7 8 10 11 rings 6 17 18 21 22 23 24 rings 6 4 6 7 15 19 20 rings 6 4 6 8 9 13 14 rings 6 5 6 8 9 17 18 rings > 26 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 02A86F3100000001 > 109.1493 > 53.778 > 10369192 42 16013850671088781328 10863032 1 18341049614828847043 10948715 1 18337950198966228137 11578080 2 17098623358115503859 12236239 1 18333449833639206999 12403260 363 18339647849014034610 12403814 3 18335139830192318595 12422481 6 18117537730244197867 12592029 89 18335976588252964475 12788726 201 17313093129867084291 13140716 1 18269269234775216792 13224815 77 18412545384215721848 14142880 1 18260256469675312201 14251751 93 18266745872795246062 14739800 52 17604444985861586096 14790565 3 18408600388061723549 15196674 1 18413108376691652189 15309172 13 18336536217969416483 16945 1 17836928167842079389 17349148 13 18060144257944703266 17492 54 18339654326077944431 200 152 18411984676034801475 20775438 99 16239888185713132375 21033648 29 16558756736401578743 21267235 1 18340761628233400686 23402539 116 18409174337246665311 23419403 2 16377541741372245597 23559900 14 17346588686872134706 2838139 119 18126575737389628029 3286 77 17749400264385475224 34934 24 18341051796571902740 350125 39 18340206409653680916 4340502 62 16702307836742736817 469060 322 17837761240820513266 474 4 18128818547656927068 5104073 3 18412822512358651088 9709674 26 18342450491416241090 9981440 41 17546176199106120176 > 507.5 8.23 2.83 1.43 7.28 0.68 0.54 0.17 0.1 1.33 -0.55 -1.08 -0.24 -1.1 > 1148.343 > 264 > 2 5 10 $$$$