56840756 -OEChem-04172420313D 43 45 0 1 0 0 0 0 0999 V2000 4.5160 0.6366 2.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5270 -0.4943 1.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -0.4592 -1.5953 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.7177 1.5256 0.7419 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.7584 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 0.1846 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 0.4270 -1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7392 -0.5409 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7685 0.1835 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 1.5715 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 -0.8164 -2.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6799 0.1796 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 2.1882 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 -1.9459 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 0.5260 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 -0.3849 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5848 -0.5417 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -2.6417 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5741 -1.9384 1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8974 3.6784 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2825 0.3000 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -0.6108 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2914 -0.2684 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 -1.6471 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 -1.0211 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 0.6722 -2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 1.3294 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1769 2.1547 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2772 -1.2438 -3.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 0.0661 -3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 -1.5560 -3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0131 -2.5258 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 0.9665 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 -0.6578 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3229 -0.0142 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6332 -3.7272 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2930 -2.4732 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 4.1021 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6994 4.0206 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 4.0656 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 -1.0549 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 1.0154 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 -0.8921 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 42 1 0 0 0 0 2 23 1 0 0 0 0 2 43 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 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 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 22 2 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 M END > 56840756 > 0.6 > 1 84 74 60 97 4 93 50 63 79 81 65 90 55 102 89 49 58 31 61 72 75 66 98 80 95 101 88 70 7 91 28 64 83 76 99 85 48 56 86 35 57 33 69 52 100 21 96 71 87 73 32 39 43 46 51 53 82 5 40 45 59 54 42 34 36 67 62 27 23 38 12 20 37 78 9 24 30 77 18 41 92 44 11 68 26 19 17 47 22 10 3 94 29 15 25 13 16 14 6 2 8 > 32 1 -0.53 10 -0.15 11 0.37 12 0.31 13 0.17 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.14 21 0.08 22 -0.15 23 0.08 28 0.15 3 -0.84 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 41 0.15 42 0.45 43 0.45 5 0.37 6 0.1 7 0.14 9 -0.14 > 4 > 7 1 1 donor 1 2 donor 1 3 cation 1 4 acceptor 6 4 6 8 10 12 13 rings 6 8 12 14 17 18 19 rings 6 9 15 16 21 22 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 0363523400000001 > 85.764 > 35.557 > 10319926 262 18339086973725379470 10928967 22 16660639623142131338 11036077 4 18041273262488456331 11089746 13 13038895635077016362 11370993 144 17560536005342031971 11545043 162 18413389809319810226 11552529 35 18260545649364389546 12035758 1 18268169621181185969 12236239 1 17240772795214888919 12596602 18 17895195532452407768 12633257 1 18339099149983959513 12892183 10 18410290303057559134 12895836 83 10807944734627954755 12895837 130 12247673915780177714 12930653 34 18337959978485805831 13103583 49 17895476925666523140 13544653 18 14634873050102107214 13583140 156 18201712934177899462 13675066 3 18131072623734441310 14081887 123 18410302402038473571 14178342 30 18260553272888979846 14420673 8 18046913675978595982 15188451 53 18188206610636172075 15475509 35 16595658731133533707 15880784 105 16877947161147684900 17349148 13 17022910076688351594 17780758 139 18187642500940892864 17844677 252 18409172117075770240 17857418 61 16298380275784855194 1813 80 16588602962294912119 19377110 9 17822015367334054228 200 152 15430036577870157039 20645477 56 17489586766506861356 20645477 70 14129053734124603016 21033648 144 15984523586578044536 21033648 29 17703218530015036832 21304303 282 18044076979439816909 21315759 148 18409171004858504298 21591340 35 16901881016581606553 21650355 55 18336558208977237023 22122407 14 15769235868306590819 23522609 53 17170424861151112340 23559900 14 18123213232798858263 27216 239 17847059974160621141 2838139 119 15264838109020285929 312423 11 17749964352769143116 314194 84 15502373405655652608 351380 3 17167866395528244026 376196 1 17552631457674504973 4169191 19 15696848502990876546 4259306 186 14779263120585563214 469060 322 17988069115050303511 474 4 14836134229565475351 4938544 92 18114456756629042516 57724786 102 16271932657655960672 602551 16 18335144210974915242 633830 44 14548746114213349340 9981440 41 17987227825330090133 > 451.63 12.87 2.46 2.04 16.22 1.52 -0.54 -3.17 7.05 -5.14 0.53 0.94 -0.36 0.8 > 980.812 > 246.7 > 2 5 10 $$$$