65607 -OEChem-05082421433D 47 49 0 1 0 0 0 0 0999 V2000 4.3919 -0.3901 -2.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8846 0.5961 0.4632 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4650 1.0072 0.4478 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2635 2.4627 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 0.0596 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 3.4289 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 1.5193 1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 2.9857 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4773 0.4072 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9077 0.4185 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 -1.4035 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 -0.2092 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 -0.1237 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -2.3604 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 1.2748 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2199 -1.7273 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 0.2050 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1701 -3.7008 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 1.6036 -1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 -3.0677 1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 1.0686 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 -4.0544 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 0.9939 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 2.7832 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 2.5739 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 0.1623 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 3.4741 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0344 4.4405 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 1.2339 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 1.4349 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0315 3.1414 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 3.6157 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 -0.2814 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5304 1.3387 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 -1.1849 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 0.4275 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 -0.7782 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 -2.0948 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 1.6922 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -1.0063 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6845 -0.2067 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 -4.4691 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1892 2.2749 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 -3.3448 2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2663 -0.8037 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6417 1.3254 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -5.0983 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 65607 > 0.8 > 1 5 3 6 4 2 7 > 30 1 -0.68 10 -0.14 11 -0.14 12 0.28 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 3 0.27 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.4 46 0.15 47 0.15 5 0.29 7 0.27 9 0.27 > 6.2 > 6 1 1 acceptor 1 1 donor 1 2 cation 6 10 13 15 17 19 21 rings 6 11 14 16 18 20 22 rings 6 2 3 4 6 7 8 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001004700000001 > 63.0127 > 30.446 > 10366900 7 18260548901408941581 10693767 8 17916013569427238279 11322862 65 18265618860412999447 11578080 2 17624164949653515248 116883 192 17763462111751008246 12035758 1 18341343278911980458 12532896 13 18265883834146243355 12553582 1 17548419203042793959 12633257 1 18120626249843501688 12730499 353 18408881807715257109 12788726 201 17690259930640760395 13134695 92 17688838996655982879 13140716 1 18338508738004502689 13149001 5 18198639885204199388 133893 2 17247264106213549158 13681431 1 17832418700983791319 14178342 30 17761753466798083544 14223421 5 17548698933898694824 14790565 3 18411707552013728680 14955137 171 18193822765765272698 15163728 17 16953128342917991414 15309172 13 18337663213552121817 15490181 7 18264192759682824131 16945 1 18131069311929728772 18186145 218 18272087214457781193 19591789 44 18409447028983632891 20645476 183 17676778655537719694 20832881 197 18130234739860418984 20905425 154 17907576926327817588 21041028 32 17619624688279881201 21421861 104 17760664563496383201 21524375 3 18336543914851601635 21731228 192 18265608960951082761 22393880 68 18341878694141284149 229495 10 12685916199479547248 23557571 272 17399787693229348334 23558518 356 17978216485225605317 23559900 14 17682668528774429411 238 59 18120058794368679381 266924 87 18051142393239797684 2748010 2 18335697308062518845 3060560 45 18340192029828626989 3084891 72 18411703145476658550 3178227 256 18337684052585606513 3250762 1 17909274916036788164 3298306 158 18335135341403147551 3729539 64 18266476312675415694 6138700 20 18192719934586744926 633830 44 18273492377691815405 6669772 16 18342165692303628918 7226269 152 18411417285718036388 7364860 26 18193828254833151075 81228 2 17686616153432861331 9709674 26 17982731084596517292 > 441.9 6.28 4.63 1.44 2.56 3.44 -0.18 -4.11 -1.91 -1.65 1.2 -0.71 0.28 1.11 > 939.125 > 244.9 > 2 5 10 $$$$