52108552 -OEChem-04232404073D 53 56 0 0 0 0 0 0 0999 V2000 4.3703 -0.2063 1.9028 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 -0.1398 -0.2305 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 -0.0464 -0.3979 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0906 0.9928 0.0239 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1172 -1.3723 -0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0021 2.3079 0.2947 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 -1.2645 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5892 1.0340 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 -0.7886 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9403 0.6469 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 -0.1848 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 -0.0012 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 1.0442 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9461 -0.0818 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1682 -0.1339 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 0.1260 -1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4591 -1.3408 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3368 -0.0352 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1647 0.1726 -1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 -0.1320 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1944 -2.5193 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9462 0.0921 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3792 3.1235 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2308 2.8353 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2775 -1.3263 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5894 -2.5205 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2481 -0.2815 3.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 -1.9900 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -1.7754 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 1.7674 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 1.5093 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 -1.6846 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 -0.1454 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 1.5677 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 -0.0045 -2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 1.8552 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 0.1748 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0086 -0.0922 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6397 0.2678 -2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1330 0.7864 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6803 -3.4683 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 0.1276 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5984 4.1559 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 3.1569 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2693 2.7121 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9443 3.6659 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6366 2.0634 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2896 3.1970 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3611 -1.3255 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1352 -3.4567 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8801 -1.1752 2.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 0.6383 3.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 -0.3777 3.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 27 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 13 2 0 0 0 0 4 36 1 0 0 0 0 5 11 2 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 25 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 41 1 0 0 0 0 22 42 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 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M CHG 1 4 1 M END > 52108552 > 0.8 > 1 39 22 11 19 38 35 34 20 23 6 27 33 18 14 29 2 12 17 9 5 10 15 21 30 13 31 7 36 24 28 16 4 26 3 32 8 37 25 > 35 1 -0.36 10 0.37 11 0.77 12 0.1 13 0.46 14 0.08 16 -0.15 17 0.31 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 0.37 24 0.37 25 -0.15 26 -0.15 27 0.28 3 -0.84 36 0.46 37 0.15 38 0.15 39 0.15 4 -0.18 40 0.15 41 0.15 42 0.15 49 0.15 5 -0.62 50 0.15 6 -0.84 7 0.37 8 0.37 9 0.37 > 5.2 > 8 1 1 acceptor 1 3 cation 1 4 donor 4 2 4 5 11 cation 6 12 14 16 18 19 22 rings 6 15 17 20 21 25 26 rings 6 2 3 7 8 9 10 rings 6 4 5 11 13 15 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 031B1D0800000001 > 134.3468 > 40.631 > 10 15 17774996934462838682 10319926 262 18201715154412085448 10411042 1 18124316271586820159 10595046 47 18333734641236323918 10638233 991 17822302322499215364 10912923 1 17894347770152929416 11059845 2 17689131437064412088 11315181 36 18334299790228805525 11524674 6 16415484878387952367 11545043 162 17989208148645090968 12107183 9 17757545257672300363 12166972 35 18261396688771244820 12236239 1 17967813855428453454 12390115 104 18201166438565832457 12403259 415 17489869336642112258 12616971 3 17458624472019207880 12730499 353 17203331113829673798 13533116 47 16877932842116999930 13631057 29 18411418440943238051 13782708 43 17418094312850842910 14068700 675 18263641926391132575 14294032 229 18336551491870880765 14856354 85 18336272339943820279 15183329 4 17967250922718399974 15348495 7 16773513394936946974 15419008 47 17632579357342656560 1577012 14 17968097495168875516 16990350 14 17044869213908418217 17844677 252 18272093828897256304 17857418 61 17822286903044090170 18681886 176 18338236084531583902 18927931 339 18343022229252655967 19377110 9 18040998427367733179 19427546 20 18334296462193471885 19489759 90 18412547613155918967 20567600 75 17560808714496135878 21033648 144 15051434051440190544 21033648 29 17275094016527233744 21033650 10 18192177939218968100 21065198 48 18114177506175930354 21236236 1 18410578375082853013 21267235 1 18337117886329719743 21623969 137 16200163096603642286 21792961 116 16845303697034730220 22061861 79 16415483735852115654 2297311 6 18201445800434515887 2303208 19 17489315191472082774 23081809 10 17822011999910537940 23522609 53 17677917672428296204 23557571 272 18131081419395050629 23559900 14 18266738172457246693 23569943 247 17606111776612173010 24771293 8 18113625625382470852 25147074 1 17822006488855606401 3004659 81 18262241126385162612 32027 91 17907862795056968894 335352 9 18410574003623674045 3418910 222 18129952298859822880 34797466 226 17917436470928386292 350125 39 18409169922373706309 397830 11 17202473588658717858 497634 4 18260267451911488831 5104073 3 18199748055175145843 6327066 14 18044091247195034797 67856867 119 18189336934311811733 9831232 110 18268717104947312198 9849439 229 17552644652120260193 > 524.87 18.85 2.37 1.63 12.14 1.14 0.97 -1.86 0.48 -6.86 0.11 3.6 0.32 -1.25 > 1138 > 287.6 > 2 5 10 $$$$