44144198 -OEChem-05092402583D 51 55 0 0 0 0 0 0 0999 V2000 -1.3261 2.5767 -0.3020 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 3.3421 0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 2.8535 -1.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -0.6802 0.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8367 0.4952 1.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 -2.7109 -1.3776 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 -1.0709 0.0483 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0876 0.0524 -0.5192 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3753 -2.4196 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9266 -0.1226 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8842 -2.2154 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1391 -1.0127 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5218 -0.7343 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7635 0.9100 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 0.5802 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 -0.0466 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 2.7211 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 -1.7082 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 1.6174 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 -1.3679 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 0.2577 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 1.8031 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 3.9878 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 3.0652 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 4.1571 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 0.7499 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 -1.0309 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3514 -2.3667 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 -3.3613 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 -4.3823 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 -3.9387 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9987 -2.8831 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1353 -3.0576 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7232 0.4869 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1049 0.5310 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1528 -1.9748 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4507 -3.0998 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1556 -1.3252 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0840 -0.5092 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8354 1.3665 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8361 -2.7477 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 -2.1587 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 4.8450 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 3.2133 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 5.1375 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 0.2989 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6372 -0.8691 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6989 -1.0039 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8383 -3.3533 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2377 -5.3234 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -4.3554 -1.8769 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 14 1 0 0 0 0 1 17 1 0 0 0 0 4 21 2 0 0 0 0 5 26 2 0 0 0 0 6 28 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 46 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 42 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 44144198 > 0.8 > 1 12 14 15 18 2 9 19 16 4 21 22 10 5 17 7 20 8 3 11 13 6 > 39 1 1.32 10 0.37 13 0.1 14 -0.01 15 -0.15 16 0.09 17 -0.01 18 -0.15 19 0.09 2 -0.65 20 -0.15 21 0.4 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 0.54 27 0.48 28 -0.04 29 -0.15 3 -0.65 30 -0.15 31 -0.01 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.28 7 -0.84 8 -0.73 9 0.37 > 6 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 5 6 28 29 30 31 rings 5 7 9 10 11 12 rings 6 1 14 16 17 19 21 rings 6 13 14 15 16 18 20 rings 6 17 19 22 23 24 25 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A1964600000001 > 75.4898 > 60.944 > 10411042 1 18337952264561239114 10622 236 17629459046992423631 11409948 41 18200010942567641151 11719270 70 18194679496066851152 11963148 33 18337101379963955338 12107183 9 18198637549259241233 13140716 1 18051685839725687176 13533116 47 18202003282567418161 1361 2 18267302217115729618 13631057 29 18268440036564205558 13785724 45 18270130002134933919 13989917 61 18266181823768982283 14347332 77 18338795603043733307 14725015 67 18265888065090846898 14866123 147 17836367047175942089 15250474 111 17913197943719145319 15320467 1 18411139142750841471 15400415 2 17689999363924211541 15420108 30 17474655635131586112 15484559 13 18196101151974347444 17492 89 18411697664581307385 17852330 134 18266717158015764023 17909252 39 18411983542216163754 19301679 30 18412266138590769299 19311894 1 17905890275338042673 1979834 28 18270110348464437840 20028762 73 18269271429598184090 21279426 13 18261664948771609837 21285901 2 17968370242635202868 21478907 32 18338798909962608649 21703447 108 18273213118807524984 23559900 14 18338515356052798378 23569914 152 17761738834408716863 24771750 20 17681568248073337949 255183 451 18272097045812307470 3004659 81 18115022021216200225 404807 14 18124324800690211139 4144715 1 18187933949786720155 4394409 98 16095985138665892950 46194498 28 17822572806401193644 463206 1 18340767156131052790 5309563 4 18340209596614373182 59755656 215 18336549412393714950 6299153 45 18271819978194248449 70251023 43 18408325488489662785 7399639 24 18270665555040249648 9831232 110 18408603678265174415 > 602.51 13.47 5.92 0.95 20.91 0.2 0.07 -13.25 0.43 -7.18 0.92 -0.49 -0.08 1.04 > 1329.734 > 324.6 > 2 5 10 $$$$