45035207 -OEChem-03292408033D 50 52 0 0 0 0 0 0 0999 V2000 -0.1184 2.0710 0.3725 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -2.1372 -0.5319 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 -2.7749 0.6171 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7341 -0.4251 0.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8792 2.5760 0.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 2.4156 -0.6959 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.3514 0.2318 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5598 0.1275 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 1.5013 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 2.5077 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2657 -0.4654 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 0.4780 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 -0.5553 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -1.8793 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 -0.8153 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4201 -0.9557 1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9129 3.0502 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8029 3.0323 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 -1.4758 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6487 -1.6160 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0879 1.3682 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2869 -1.8761 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 -3.5089 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 0.9121 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6856 1.6106 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.5759 -1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7129 0.6405 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0825 -0.5818 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 2.2761 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2385 3.5318 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 -0.5133 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -0.7609 2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 -0.6060 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 2.5494 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5858 2.9708 -2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 4.1123 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 2.5181 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7034 4.0937 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4867 2.9443 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1933 -1.6786 -1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1085 -1.9277 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2434 -2.3903 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -3.9637 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 -4.0428 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8003 2.6844 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -4.6125 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 -3.1007 -2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -3.0338 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7793 0.8107 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4320 -1.6022 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 14 2 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 21 2 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 45035207 > 1 > 1 5 11 12 15 7 3 9 10 17 6 14 13 16 8 2 4 > 36 1 -0.08 10 0.45 11 -0.09 12 0.1 13 0.05 14 0.81 15 -0.15 16 -0.15 17 0.27 18 0.27 19 -0.15 2 -0.43 20 -0.15 21 0.71 22 -0.15 23 0.28 24 0.05 25 -0.15 27 -0.15 28 -0.01 3 -0.57 31 0.15 32 0.15 33 0.37 4 -0.28 40 0.15 41 0.15 42 0.15 45 0.15 49 0.15 5 -0.57 50 0.15 6 -0.81 7 -0.49 8 -0.05 9 -0.14 > 9 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 5 1 8 9 11 12 rings 5 4 24 25 27 28 rings 6 13 15 16 19 20 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02AF2EC700000001 > 64.6142 > 40.597 > 10050765 1 18267866258323049414 1100329 8 18412538821094432011 11488393 25 17485945033873233591 11756154 67 18124317095793539414 12166972 35 18341049610460079280 12403260 363 18337673014424891873 12616971 3 18272081700231300845 12788726 201 17632027394015934913 13140716 1 18339071683335701314 13540713 5 18265320888883623058 13862211 1 18338515222961891090 14117953 113 18341046299578331733 14790565 3 18412550911939235369 14955137 171 18339358544396430546 15849732 13 18339075995899565054 1601671 61 18119249450552299872 16090146 7 17988098715574952426 16112460 7 18270696345639663609 17844677 252 18261115128185390189 17980427 23 18056732499776985848 18681886 176 18339356375169057304 19591789 44 18411981334581867681 20028762 73 18202558458846876839 20554085 129 18129657655977508888 20691752 17 17531513391447778226 21033648 29 17843096157058765760 21267235 1 18339929225639118161 21709351 56 18262794065297733813 22149856 69 18272382983997828627 23558518 356 18190178086498079786 23559900 14 18202003231555428486 23576562 1 18262248805813172572 25147074 1 18264476455321124698 3004659 81 18410295787298474152 3178227 256 18336839593321973603 335352 9 18413106143403721007 338550 245 18410853278432715495 340366 18 18410855460333922990 3411729 13 18336542820247338904 350125 39 18409448055349097217 465052 167 18260553277226164691 484989 97 18264224628250782194 5104073 3 18411142442018312153 563151 97 17975697513336227540 59554788 170 18334293141377345164 59755656 215 18199467671478759199 7164475 11 18127118899737457415 7495541 125 17894636920009559184 9999458 23 18187647985651221966 > 546.64 13.31 4.2 1.14 14.42 0.84 -0.2 -1.75 0.2 -1.78 -1.42 -1.16 0.15 -2.18 > 1159.268 > 308.5 > 2 5 10 $$$$