67230157 -OEChem-03292403493D 34 36 0 1 0 0 0 0 0999 V2000 -1.3391 3.2572 -0.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 2.0787 0.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 1.0297 -0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1038 -1.3888 -0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 -0.2105 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 2.2789 -0.0560 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2938 -1.3912 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 1.0693 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7496 -0.2671 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4447 -0.2909 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 -0.3076 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4079 2.7655 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9489 -2.6307 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0864 -1.5304 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3387 -2.7013 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 0.3090 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9137 -0.9613 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 0.2719 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3081 -0.9985 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0188 -0.3820 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 2.1832 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0873 0.5826 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 2.9598 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 3.7109 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9998 2.0360 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3727 -3.5530 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1707 -1.5794 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 -3.6668 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 0.8172 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -1.4428 1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8485 4.0855 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8886 0.7509 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8405 -1.5068 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1045 -0.4110 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 31 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 67230157 > 0.6 > 1 6 4 5 2 3 > 29 1 -0.68 10 -0.15 11 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 22 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.48 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 4 -0.63 5 0.12 6 0.58 7 0.18 8 0.63 9 0.36 > 2 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 4 acceptor 6 11 16 17 18 19 20 rings 6 3 4 5 7 8 9 rings 6 5 7 10 13 14 15 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0401D9CD00000001 > 66.0544 > 35.566 > 10319926 262 18198600196113096202 10411042 1 18194964269404371607 10493431 412 18127139567621349905 10616163 171 18410856542787637166 1100329 8 18341900684284844153 11045515 52 17822288032900226941 11578080 2 17606368121392135124 12107183 9 17758106004824574050 12173636 292 18195243304406849485 12236239 1 17967812752339373918 12390115 104 17914631466168131881 12403814 3 17895763880900346629 12553582 1 18338232781744392419 12714826 92 18202845456908403962 12788726 201 18410300223994195603 13140716 1 18268712882286915355 13583140 156 17773855564047132426 138480 1 15816499122618430765 14178342 30 18191287318122046186 14790565 3 18123194502716095969 15042514 8 18409453553154779331 16752209 62 18337375068258870963 16945 1 18412826880514281647 17357779 13 18201143438725792573 17492 89 18334856070204329802 17804303 29 18343301504551794683 18222031 100 18129375085082121063 19591789 44 17764322643335533511 200 152 17895191134189566706 20261772 1 18337688407418726441 20510252 161 18271525312312479824 21029758 27 18262806288690040983 21267235 1 18335990864492297155 21634736 98 18263367065141947964 221490 88 17829896790692912283 2297311 6 18342469161560118166 23184049 29 18339920527766074968 2334 1 17979633760409877775 23366157 5 17827352503374104988 23402539 116 18342449357571352991 23557571 272 18131077000432690220 23558518 356 18191025603767891059 23559900 14 18413666920683614148 23598291 2 17895197637059976006 238078 22 18263934404362320919 25147074 1 18113340782971284550 2748010 2 18124303063717632031 3084891 72 18410851071136549487 3091708 16 9205338410040785233 312423 11 18114194025094884846 335352 9 18410854395915412607 352729 6 17907287759128028539 4214541 1 18410855417795751754 474 4 17241619497380021612 5104073 3 18339924925701602802 573450 72 18334849481750079002 633830 44 13038903382944570488 68521 5 18410575101869386959 7097593 13 17827344498098527570 7164475 11 18335136475754581118 7364860 26 17621321668534186069 7615 1 18113618971955181036 77492 1 17967254174541152214 81228 2 18411429401230019379 8863177 126 17609224803305182923 9709674 26 18271248210098338414 > 389.89 8.4 3.12 0.94 7.68 1.61 0.1 -3.33 -0.1 -4.19 0.23 0.56 0.24 -0.92 > 855.287 > 208.8 > 2 5 10 $$$$