25217183 -OEChem-04242410413D 62 66 0 0 0 0 0 0 0999 V2000 -4.6303 -1.5065 1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 0.0023 -2.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3733 0.7717 -0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4576 0.5424 -0.1637 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8079 0.7119 0.5949 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4934 -1.1162 -0.1376 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9611 -0.6638 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2477 0.6663 -1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4676 -0.5433 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6558 0.3278 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0281 0.4749 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2403 0.8012 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 1.8269 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7419 2.0294 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 0.7290 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 -0.4825 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 -0.4806 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6202 0.7138 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 -1.6911 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0759 -0.4943 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 -1.6942 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 -0.5014 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3073 -1.4984 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 0.4888 -1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6768 -1.5052 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 0.4821 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 -0.5149 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6637 -0.5213 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9323 -1.1806 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6034 -0.0103 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6109 0.4653 1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4387 1.6132 1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8779 1.7575 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6927 -0.7121 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6058 -1.5780 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1963 1.6733 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9260 -0.0541 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9237 -0.0549 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9381 -1.5245 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2072 1.2371 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2225 -0.1921 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7659 1.2217 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7313 -0.4974 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4953 0.0983 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4728 1.8067 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2108 1.6001 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 2.7446 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2667 2.7935 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7193 2.3793 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 1.6693 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 -2.6395 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 -2.6600 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 -2.2755 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 1.2669 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 -2.3133 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 1.2612 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0995 -1.4641 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2062 -1.2329 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2592 -2.1075 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0863 0.0395 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6845 2.2552 2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5192 2.4705 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 28 2 0 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 57 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 50 1 0 0 0 0 19 21 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 25217183 > 1 > 1 68 28 23 50 12 32 36 37 65 27 49 70 34 60 56 6 59 48 47 42 44 5 54 63 31 61 19 7 71 14 57 4 67 72 51 53 43 45 39 25 33 24 64 18 30 55 11 58 26 46 66 69 16 38 13 15 8 29 62 41 22 20 21 35 10 52 3 17 40 2 9 > 40 1 -0.57 11 0.27 12 0.3 13 0.3 14 0.14 15 -0.14 16 0.54 17 0.09 18 -0.15 19 -0.15 2 -0.57 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 0.54 29 0.48 3 -0.28 30 -0.04 31 -0.15 32 -0.15 33 -0.01 4 -0.81 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.37 6 -0.73 60 0.15 61 0.15 62 0.15 7 0.27 8 0.27 > 9.6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 5 3 30 31 32 33 rings 5 4 7 8 9 10 rings 6 15 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings 6 5 13 14 15 16 17 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0180C89F00000001 > 73.4108 > 50.773 > 10 15 18413107265254945650 10076449 9 17775286050302458881 10162869 55 18113620092377104109 11409948 35 12540963085324126928 11443803 9 18187080654720811867 11476731 38 13614524061236037460 12013929 2 10879994645691849111 12013929 94 13614232708098180109 12089408 11 17560523910909402819 12664476 115 16588022416239722181 12741549 16 15574712504418623790 12838862 33 18260260850061639463 13383668 40 11891321037523896360 13553644 42 7997430325288599768 14251764 46 18413671305275621622 14251920 17 17775280595504309968 14344974 52 18272649082548734399 15064986 266 13038919819547282319 15065858 18 18408884019000753455 15131766 46 15505223485560467510 15461852 350 17775563165238712822 16664035 7 18260266339231421949 16728433 110 18201718466623512025 17686467 74 17988923375492680937 1818759 1 10807933769043412205 20105231 36 10663817485756697005 21130935 74 18335143043240177090 21362267 2 17917131867564324464 21362267 313 16878215351985656288 21792934 111 17967249811081538660 232437 2 9439401333154938933 3092352 35 15769777940771645278 335352 9 18261120663907046702 437795 160 18334857267993394147 4874694 18 18333170565680386922 54039377 194 12247677176087200427 57303763 39 15338542956028581013 58083652 198 15864367834929721516 6057620 51 15841558452819975842 6081469 158 13623530151771946894 6201320 215 15140945224833798591 67123 10 17131833161918475525 9663363 56 18343863313230981173 9937071 3 10881399829667587660 > 646.57 39.69 1.68 1.28 6.02 0.16 0.16 10.27 -1.7 -1.21 -0.33 -1.33 0.14 1.96 > 1408.8 > 353.8 > 2 5 10 $$$$