49850262 -OEChem-09272321113D 46 49 0 1 0 0 0 0 0999 V2000 -5.0209 -0.2239 -2.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1973 0.5895 -0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 -0.4497 0.9685 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 2.9958 -0.7130 N 0 0 1 0 0 0 0 0 0 0 0 0 -5.9664 0.4123 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 0.7779 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 0.6141 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 2.0853 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 1.7759 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 3.2070 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 -0.7858 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 -1.4286 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1728 -0.6923 1.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 -1.5740 -1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9799 -2.8224 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 4.1631 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 -0.5129 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9116 -2.9688 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9161 -3.5811 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 -1.2552 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0882 0.3949 1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 -1.0896 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 0.5603 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6184 -0.1820 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9015 -0.0097 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2589 2.2466 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 2.1269 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8861 1.5732 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5414 1.9057 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 4.1613 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 3.2587 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 -0.0147 2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 -1.7034 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7819 -1.1114 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 -3.3158 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3963 4.3567 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9449 4.0250 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 5.0574 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 -3.5801 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 -4.6661 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7546 -1.9753 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 0.9841 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 -1.6819 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0044 1.2953 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9485 0.6374 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6427 -0.2376 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 5 1 0 0 0 0 2 46 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 25 1 0 0 0 0 5 45 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 M END > 49850262 > 0.8 > 2 20 7 10 12 21 3 6 16 19 15 9 8 1 11 5 4 14 13 17 18 > 34 1 -0.57 10 0.27 12 -0.15 13 0.4 14 -0.15 15 -0.15 16 0.27 17 -0.14 18 -0.15 19 -0.15 2 -0.44 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 0.54 3 0.05 34 0.15 35 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.4 5 -0.39 6 -0.33 7 -0.18 8 0.18 9 0.45 > 4.8 > 8 1 1 acceptor 1 3 cation 1 4 cation 1 5 donor 5 3 6 7 11 12 rings 6 11 12 14 15 18 19 rings 6 17 20 21 22 23 24 rings 6 4 6 7 8 9 10 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F8A79600000002 > 64.8526 > 40.776 > 105312 117 17757564323586405028 10693767 8 18059305271060730542 10928967 22 16629106883877949127 11135609 149 18050262813833841798 11720765 8 18264197020591068748 11796584 16 15984819385286264757 12553582 1 18195265320979115874 12633257 1 11314296278694786993 12730499 353 18263371437455663243 13004483 165 17978791212671052978 13009979 54 17631182883012084826 13134695 92 18262811648941348646 13533116 47 18342738525071704989 14508225 48 18194416489776015358 14556957 393 17685533904028014782 15439362 3 18337955713973794340 15842332 3 17774463601944514689 16988056 13 18261109647495949964 17349148 13 17203325564299442903 17539 30 17544762227479548358 17818456 19 17415012248392563777 1813 80 17985838033847870694 20626108 58 17702940331840046258 20645477 70 18409169921788163515 21304303 282 17051584425750862924 221357 26 18263642879525900773 22393880 68 18127979817600027356 2255824 54 18412550920492123330 23522609 53 17845394253438030481 23559900 14 18271799129679565003 23598291 2 17987813916129355138 238 59 18339088210586153474 25147074 1 17846230908138983417 25222932 49 15982256487700370167 3004659 81 17988639653910463687 312423 11 18059867146934340459 340366 18 18201993301069255943 341906 21 15357687583755783693 34797466 226 18187639229088475495 376196 1 17972314294308489200 4017518 198 17916033529326497164 46194498 28 18334574629259420181 474 4 18335985384308738800 495365 180 18338510966849812760 5281201 14 18336541621454921877 59682541 52 18340754993415998021 5969126 39 17978516330838601830 633830 44 18261384543167616859 70251023 43 18338235947361526105 7471813 234 18200596887105226280 960060 61 18060412534829635639 9658208 31 17022911155331662163 9981440 41 17908698776418117304 > 487.81 11.25 4.07 1.45 22.04 1.84 -0.11 0.92 5.81 -8.6 1.01 0.67 0.14 -0.32 > 1071.845 > 263 > 2 5 10 $$$$