16188788 -OEChem-04192403333D 49 54 0 1 0 0 0 0 0999 V2000 -2.3453 -1.1281 -1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 0.6694 -0.6843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2759 -1.1827 -0.4110 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.7844 -0.2024 0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 -1.7408 0.1005 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1131 -1.3826 1.5808 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7602 -0.2316 0.6150 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2698 -0.8295 1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -3.2353 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 -0.3379 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -2.3337 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1903 -3.3954 -1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 -1.0055 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 0.1531 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 0.6762 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 0.0909 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4075 0.6027 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9519 0.9443 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 0.7913 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 1.4166 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 1.6468 -1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5151 2.2719 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7630 0.8149 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 1.4887 -1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0358 2.3871 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5978 1.3607 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1013 1.6910 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -2.2349 2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 0.7081 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 -1.6487 2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 -0.0924 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 -3.5991 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 -3.8301 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0007 -0.6898 2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 0.6344 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 -2.6896 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9141 -2.1040 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 -4.4013 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 -3.1912 -2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2428 -0.2768 2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0315 0.2505 -2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0684 1.3600 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8887 1.7373 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9466 2.8488 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1631 0.5633 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3646 1.7420 -2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8723 3.0531 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6480 1.5296 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7724 2.1132 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 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 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 16 2 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 25 2 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 16188788 > 0.8 > 1 3 6 4 5 7 2 > 32 1 -0.57 10 0.3 11 0.27 13 0.57 14 -0.04 15 0.12 16 -0.15 18 0.14 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.81 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 7 0.45 > 3.4 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 5 2 14 16 17 18 rings 5 3 5 6 7 8 rings 5 3 5 9 11 12 rings 5 4 5 6 10 13 rings 6 15 19 20 21 22 25 rings 6 17 18 23 24 26 27 rings > 27 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 00F7057400000001 > 77.7342 > 46.759 > 10369192 42 18410865373572317421 105312 117 18341617044116601758 10591671 39 18340486763859984367 10674148 151 14549022061851953923 10721379 63 17699862721458175007 11370993 144 16515399677546471096 11578080 2 18337128790481687687 11763715 3 17180265802971967918 11823591 26 18408877426157284741 1200032 147 18199197196161032089 12293681 160 17489307468873082235 12422481 6 17603301527405750620 12633257 1 16226051131985943862 12892183 10 14924216084834464489 12895836 83 18411699928208686824 12895837 130 18045510956944872676 13103583 49 11097858437390875325 13257819 101 18113894919229906109 13540713 4 18266765531262395923 13782708 43 10807641269276309137 14068700 675 10807937063494474266 14294032 229 18342183314797394763 14705955 166 14418404456479792685 14713325 29 18338239396205161411 14848178 5 11240000035806057381 15163728 17 18411144606206808551 15183329 4 16271930376506203533 15238133 3 17458635527434014988 15439362 3 18268994189564975926 15961568 22 18114180783853740797 167882 2 18270685251375887502 17349148 13 11599739402002911132 17980427 23 17748832946925230223 19315092 285 12463018650354455414 200 152 13038917641893251346 21315759 148 12685078281968557896 21637258 2 10447923962547932537 21756936 100 17895474833895669736 22122407 14 17604162517993633212 22393880 68 16988548130901976415 23559900 14 14998538549036554835 2838139 119 18408314488883563165 312425 54 14418132885808669721 3633792 109 17988646225727144442 38570 142 17059512729384204441 392239 28 15574718006034715637 4015057 19 15697718224445087794 4058900 60 18339649936257890611 439807 62 12895065237350128805 44802255 64 18198918070599945670 46194498 28 17912644606102128639 474 4 18337388241218940947 504843 32 18334574676747452203 5104073 3 16588582153938037592 53917941 68 18059570329886211074 57724786 102 18186802457225530030 59682541 52 16916790613318004844 6327066 14 18408601461529052917 6608658 132 18130779020029452193 7808743 9 18334574646629322809 > 533.95 14.79 3 1.69 6.19 2.08 -0.13 -17.24 2.31 -1.88 1.02 -0.2 0.04 -0.57 > 1207.667 > 282.1 > 2 5 10 $$$$