59242128 -OEChem-04252403323D 43 45 0 0 0 0 0 0 0999 V2000 -5.5634 -0.4894 -0.6699 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 -0.9063 1.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 -1.1150 -0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 0.8381 -0.7377 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8062 -1.8844 -0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.2937 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 1.0939 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 1.6294 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 -0.8014 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 -0.4909 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 1.9309 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -1.9303 2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 -1.3617 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1341 3.0145 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9082 -0.6169 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 -0.8814 1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 3.3115 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1197 3.8537 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 -0.5122 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 -0.7766 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 -0.5920 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8680 -2.7187 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7823 -0.3012 -2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 1.5640 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2033 -2.9283 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 -1.7665 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 -1.9281 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 -2.1883 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5752 -0.7858 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 3.4639 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 -0.5627 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 -1.0011 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 3.9623 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 4.9305 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 -0.3721 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7928 -0.8342 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2357 -2.4418 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4869 -3.0961 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 -3.5815 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5218 -2.1483 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8649 -0.2399 -2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4258 -1.1579 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 0.6451 -2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 59242128 > 0.8 > 1 15 6 17 16 2 5 19 9 12 4 7 3 8 13 10 18 14 11 > 31 1 -0.36 10 0.48 11 -0.15 12 0.37 13 0.41 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 0.27 23 0.28 24 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.36 4 -0.62 5 -0.9 6 0.41 8 0.31 9 0.1 > 5 > 8 1 1 acceptor 1 5 cation 1 5 donor 3 2 3 6 cation 3 3 4 10 cation 6 3 4 6 7 8 10 rings 6 7 8 11 14 17 18 rings 6 9 15 16 19 20 21 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0387F69000000001 > 98.7455 > 40.772 > 10498660 4 17386273403140381109 10906281 52 18265064707233524136 11265709 11 18340494374520745366 12553582 1 18269298823305903430 12623949 98 17616573917049351547 12730499 353 18049730916725585131 12788726 201 18190181179354529226 13004483 165 18341886352062905462 13009979 54 17560533866680557347 13134695 92 18341055202322888484 13140716 1 18267881484267184624 13294875 104 17896579855787171368 13590594 115 18340215089746053073 13782708 43 17749964370070910107 13911987 19 18262820518096593510 14347329 18 16516234138273925901 14508225 48 18336272241343825084 14556957 393 18118150021003540436 14840074 17 17988648515007757382 14863182 85 15697731375297169294 15042514 8 17978245863408844312 15210252 30 17458336451486744773 15238133 3 17824521020973407089 17539 30 18124035628978995276 1813 80 18059307473945975094 18186145 218 18041002885881383355 18222031 100 18342736291546604370 20642791 13 18267589018537377600 20645477 70 18339922735642736567 20775438 99 17694188438822511527 20832881 197 18335144167566020659 21120745 212 17032721873683869674 21478907 32 18267024943022865470 21703447 108 18266452123878683306 221357 26 18408316679865140517 22393880 68 18041550447368468187 23114952 82 18042977664552426004 23175994 123 18335991903836978867 23402539 116 18268718220857488970 23536364 44 18117554033275246412 23559900 14 18336265733967120722 238 59 18124309673661854981 25 1 18121221140967426025 3009799 131 18260824882943022182 495365 180 17912357929308813529 513202 73 17912374126142372046 5969126 39 18270116791495740702 621550 34 17326914265774624083 633830 44 18188478194803860007 70251023 43 18340756122776222639 7399639 24 17183638026455745090 7471813 234 18131068242493642481 7808743 9 16880196882102494013 81228 2 18195547899798851168 9971528 1 18271801341481766056 9981440 41 17333919254270912632 > 447.54 10.28 3.53 1.49 4.04 3.95 -0.09 -8.71 5.63 -4.85 -0.43 1.61 -0.63 0.48 > 967.257 > 245.4 > 2 5 10 $$$$