18513291 -OEChem-04192416353D 41 44 0 0 0 0 0 0 0999 V2000 0.9637 0.6821 -1.6496 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 1.6000 -0.1558 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 0.1573 0.3405 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9234 0.4007 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 -0.6149 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 1.3413 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0702 -0.0231 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 0.2797 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 -2.0063 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -0.3764 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 2.8880 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7911 2.4589 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 3.9379 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 3.7035 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -2.7619 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -2.6023 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 1.2185 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -0.4368 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 -4.1133 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 -3.9538 -1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 -4.7094 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4073 1.7416 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9539 0.0438 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3288 1.1447 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 -0.5321 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 -1.4563 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 -0.2074 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0521 3.0083 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8312 2.2987 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5837 4.9558 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9615 4.5679 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -2.3140 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8473 -2.0351 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 1.6416 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3036 -1.2872 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3743 -4.7015 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -4.4183 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 -5.7617 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 2.6013 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 -0.4295 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3386 1.5379 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 17 2 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 14 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M CHG 1 3 1 M END > 18513291 > 0.8 > 2 22 11 15 17 14 23 7 21 20 13 18 9 8 10 16 19 12 4 5 3 6 1 > 39 1 -0.57 10 0.55 11 -0.18 12 -0.11 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.21 18 0.21 19 -0.15 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 28 0.15 29 0.15 3 -0.21 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.24 40 0.15 41 0.15 5 -0.05 6 -0.2 7 -0.15 8 0.59 9 0.05 > 4 > 6 1 1 acceptor 1 2 cation 5 2 4 5 6 7 rings 6 2 6 11 12 13 14 rings 6 3 17 18 22 23 24 rings 6 9 15 16 19 20 21 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 011A7D8B00000002 > 71.8834 > 30.548 > 10006869 2 18335411366647284307 10050765 1 17617940237105438681 10319926 262 18340751729488792592 10411042 1 17833833055242331354 1100329 8 18120372322786533315 11014199 57 17977950416655307464 11370993 144 17559417909881721122 12173636 292 18338510850716812796 12553582 1 17618236434364376886 12788726 201 18265315373861051411 13004483 165 17981307195342846722 13140716 1 18048599518806942433 13149001 5 17615931806837702887 133893 2 17469572154578125767 13540713 4 17465958060433346565 138480 1 17113818488283316186 14081887 123 18267291218110218594 14178342 30 18335132150880698066 14251757 5 18339940272200493172 14466204 15 17690554192098770370 14844126 61 18191579955296740242 15042514 8 18265058114168249435 15230672 131 18264778654417905062 16988056 13 10652660660134891122 17980427 26 17908692943362185188 18785283 64 17760369890011234267 20028762 73 18270972344987128447 20101258 96 17977955905597170728 20510252 161 18342176639864290161 20600515 1 17983313800121615331 21033648 29 18342731884636275000 21065198 57 18411980295764245592 21120745 212 17977119168505940228 21650355 55 18193555794702592371 21796203 349 17035035710501043642 23366157 5 17540543413916065519 23557571 272 18271534212075833444 23598288 3 18044389437287109767 23728640 28 18408605893734952699 283562 15 18412821374867374697 3091708 16 9125974526828957603 3187 122 17476322442723659248 3298306 158 18053107220450392998 5265222 85 18193015746248257438 57527358 35 15695504761926256547 6700243 42 17623051106210094284 7364860 26 17619910552670808029 7808743 9 18409448120454446032 81228 2 18196919188071732123 9981440 41 18264488386756416097 > 478.08 7.78 6.1 1.09 12.9 4.49 0.03 -6.7 -1.05 -7.02 -0.23 0.26 0.55 0.74 > 1065.452 > 253.3 > 2 5 10 $$$$