53239973 -OEChem-03292409043D 36 39 0 0 0 0 0 0 0999 V2000 2.5430 -2.7807 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -1.6138 -0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 -0.9025 0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1131 0.2944 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5594 1.5596 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2857 0.0586 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 0.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 -0.3508 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9652 -0.2636 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 -1.7601 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 -0.0487 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 1.9314 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2476 0.2491 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 -0.6010 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 2.4722 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3808 1.6390 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7626 -0.0021 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9784 -1.6313 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4597 0.7285 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 -1.3318 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 1.0279 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1452 -0.5916 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8795 1.3623 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -2.3759 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 1.0024 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 2.5835 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1205 -0.3936 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 -1.8914 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 3.5513 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3717 2.0853 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 -2.6715 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 1.5720 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0264 -2.1725 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1103 2.0760 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0582 -1.6688 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5671 2.1949 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 24 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 23 2 0 0 0 0 6 22 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 3 0 0 0 9 13 2 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 53239973 > 0.6 > 2 20 9 10 14 22 13 12 11 21 17 15 6 1 7 18 4 16 5 8 19 3 > 36 1 -0.57 10 0.62 11 -0.05 12 -0.15 13 -0.15 14 0.1 15 -0.15 16 -0.15 17 -0.02 18 -0.15 19 -0.15 2 -0.55 20 -0.15 21 -0.15 22 0.04 23 0.37 24 0.37 25 0.15 26 0.15 27 0.15 28 0.4 29 0.15 3 -0.6 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.59 5 -0.71 6 -0.57 7 0.03 8 -0.01 9 0.12 > 3.2 > 10 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 3 4 6 22 cation 3 5 6 23 cation 5 2 7 8 9 10 rings 5 4 5 6 22 23 rings 6 14 17 18 19 20 21 rings 6 7 9 12 13 15 16 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 5 > 032C60A500000002 > 76.6691 > 53.584 > 10 15 17968097550924413656 10411042 1 17978229349830102178 10595046 47 18342455928966020643 10835480 77 18335978684687440125 11719270 70 18342735205178490850 12107183 9 17692536606820394522 12236239 1 18412543202287932959 125118 31 18187647977230586485 12730499 353 18408046208410181578 12788726 201 17346323652671570193 13167372 99 18340487776881695376 13533116 47 18200873985241568130 13785724 45 17692814783400423566 14251732 16 18409450314923719251 14461889 52 18188211004255769899 14528608 73 18342457075521802782 14933364 13 18410294709667669841 15048467 5 18411418423151250729 15183329 4 18272653437339851761 15419008 145 18116138997020058016 15475509 35 16226874568423874674 16993438 75 18117564152235306435 17844677 252 18339367349032096093 18335252 98 18410016572292381883 19427546 62 18336548313262375874 20157964 124 18412265021356004950 20281389 69 18259702281328404877 21033648 29 18268983371106671608 21150785 3 14692571043745593288 21315763 28 18410854347895331355 21315764 268 18260824860998798092 21344244 78 18196352751274929802 220451 1 17203325607465348423 221357 26 18273217478589518704 23081809 10 17846492604981127855 23559900 14 18341325690715142889 239999 70 18272093756231322942 255183 451 17771072597144116134 29717793 49 17775571918761564766 300161 21 18411134748987851666 3004659 81 18409730634443217258 335352 9 18411423908921746990 34797466 226 17988932170957500644 3545911 37 18408886243640727980 397830 11 16879087410804345529 4073 2 18041284369480203570 4325135 7 18342457049398688117 4340502 62 17313103046894161066 4463277 17 18410573981389370225 5104073 3 18259706696264778523 59682541 52 17560256769029772604 59755656 215 18408890616292079278 59755656 520 17458340866470245755 67123 10 18411418420074634293 8272917 22 18413390917548363126 > 442.55 19.72 2.21 0.59 14.23 0.2 0 -8.34 -0.01 -2.28 0 -0.04 -0.01 0 > 991.605 > 235.6 > 2 5 10 $$$$