59781330 -OEChem-04232415273D 52 55 0 0 0 0 0 0 0999 V2000 0.5528 -1.9065 0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7114 -0.8024 -0.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5653 2.1717 0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 1.1197 -1.0584 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 0.2093 1.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 0.8499 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 0.2273 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 2.2859 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 0.3215 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 3.2456 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7563 -1.1699 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 4.4752 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 3.5858 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 4.6311 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 -1.9472 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2645 -1.7544 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 5.6947 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3573 -3.8936 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8493 -3.3091 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 -3.1163 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.9124 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 -0.8833 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6792 -5.3496 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 -2.0763 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 0.3371 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7374 -2.0491 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 0.3644 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3835 -0.8287 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 0.4797 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 0.9733 2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 -0.6633 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1373 3.0573 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 3.7196 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 5.6235 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 0.9728 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 -1.5077 -2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -1.1652 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 6.4418 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 6.1412 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3937 5.4634 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6844 -3.9040 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 -3.5594 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5401 -5.7697 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0237 -5.9096 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7177 -5.5094 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 -3.0369 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 1.2865 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 -2.9816 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 1.3457 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3665 0.3129 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2697 1.0806 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8752 1.0027 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 32 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 59781330 > 0.8 > 1 30 23 17 15 26 27 3 8 13 14 29 9 12 16 20 28 2 7 22 24 21 10 4 6 25 5 18 11 19 > 41 1 -0.57 10 -0.18 11 0.05 12 -0.14 13 -0.11 14 -0.15 15 -0.15 16 -0.15 17 0.14 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 0.54 22 0.09 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 0.33 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 6 -0.33 7 0.17 8 0.14 9 0.48 > 6 > 8 1 1 acceptor 1 2 acceptor 1 5 donor 3 3 4 8 cation 5 3 4 6 7 8 rings 6 11 15 16 18 19 20 rings 6 22 24 25 26 27 28 rings 6 3 8 10 12 13 14 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039030D200000001 > 82.0835 > 40.712 > 10319688 140 17257372376075054471 10816530 145 18271536329009525088 10937287 8 17760928437613088696 11045515 52 18336829809112081875 11049842 53 17545865050005091818 11101153 10 18117287050389085108 11315621 246 18271822249868431734 11477941 20 18339364171188983244 11488393 25 17252869862899674715 11552529 35 18335416838229130894 11763715 3 18191606313610963534 12788726 201 18260821567033136931 1361 2 17402049401501677600 13690498 29 18342190959770551990 138480 1 15961177264878910475 13911987 19 18119794821605947597 14251757 5 18339919312158402933 14508225 48 18268419308466524583 15064981 113 17765137386026304068 15064981 194 18262819362354920732 15439362 3 16752964235245815473 15463212 79 18116989979557518738 15876981 60 18261398866567162180 16628084 112 18195518204564538215 16991981 162 18338233743790478928 1813 80 18054525852437967119 20101258 96 18337677524182295947 20775438 99 17548364549721103581 21033648 144 18273211968288721064 21796203 349 17686379681050197603 22393880 68 18339924806281566946 24893989 43 16108301176767915605 25265897 201 17981634588051842148 255183 451 17909265024870459647 4409770 3 18337105671052060527 484985 159 15985096414618591671 497634 4 17845950584097463370 531348 171 18265337214439768290 550186 72 18411141376903488092 6287921 2 17549534562878145171 6673363 416 18194419994870743316 6700243 42 17913526577504565430 6898599 12 18335424504767223652 9981440 41 17761485899020065553 > 570.12 11.35 7.64 1.21 27.44 6.9 0.02 -10.02 -3.28 -11.06 -0.47 -0.73 0.16 0.59 > 1251.755 > 311 > 2 5 10 $$$$