60194034 -OEChem-04182406563D 68 73 0 1 0 0 0 0 0999 V2000 -1.3197 -4.2843 -1.7324 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6960 -2.9749 0.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7664 2.0178 2.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6264 4.7406 -0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 -2.6340 -0.1179 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 0.4580 1.1882 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7363 -0.0605 -0.3784 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8111 2.6574 -2.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.3678 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 -1.9248 0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6138 0.1101 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 0.2818 2.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 -0.0120 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 -2.2533 -0.2157 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6076 -0.7716 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 0.0269 2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 -0.2192 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 -4.1714 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1613 1.4306 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 -3.7132 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1562 -4.8580 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 -5.4774 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 1.2855 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 -5.7494 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 -2.9797 0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 2.7418 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5173 1.4457 1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3462 2.3739 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 3.8398 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8269 3.6561 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 1.8641 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 2.9105 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4986 1.2139 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9739 4.4864 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 3.2655 -1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 1.6448 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 -2.3204 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -2.1600 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 1.3665 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -0.0733 2.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 -0.5896 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6541 1.0440 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 -2.5313 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0126 0.5626 3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9248 -1.0361 2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 -1.2802 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 0.1391 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 -3.3615 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 -5.4088 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 -4.2468 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 -5.3572 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 -6.2190 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6135 -0.4604 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 -5.3360 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 -6.7919 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2703 -2.5079 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0296 -4.0249 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 2.9184 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3626 2.1650 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 4.8441 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2084 -3.4445 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 3.4371 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8691 0.3935 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4660 5.4580 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5228 3.9396 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0237 3.9896 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 4.0747 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1411 1.1704 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 25 1 0 0 0 0 2 61 1 0 0 0 0 3 27 2 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 7 53 1 0 0 0 0 8 35 2 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 28 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 31 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 32 62 1 0 0 0 0 33 36 2 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 60194034 > 1 > 1 18 17 24 39 26 6 31 8 38 42 15 35 28 37 41 23 14 12 22 36 2 21 33 27 11 13 40 30 34 32 7 4 10 3 5 19 29 20 25 9 16 > 39 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 18 0.05 2 -0.68 20 0.58 23 -0.15 25 0.28 26 -0.15 27 0.54 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.09 32 -0.15 33 -0.15 34 0.28 35 0.16 36 0.16 4 -0.36 5 -0.66 53 0.27 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.4 62 0.15 63 0.15 67 0.15 68 0.15 7 0.03 8 -0.62 9 0.18 > 8.4 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 acceptor 4 18 21 22 24 rings 5 7 11 15 19 23 rings 6 19 23 26 28 29 30 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings 6 8 31 32 33 35 36 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CF200000001 > 105.6211 > 71.226 > 102385 1 18339080376893411723 10290309 65 18339369578262541193 10653451 467 17040882415315930938 11049842 53 18268414760117030274 11477941 20 17328886781704744532 11513181 2 18409455808250065092 11763715 3 17181395006272605180 12522641 126 18053650396680221805 12660671 118 17535740803018959688 12788726 201 18045216287290064840 13617811 41 18121779688647947455 13757389 114 17979650248599754599 13911987 19 18192135217569983631 14114211 68 18268156366068617449 14251757 5 17905893926614378966 14849402 71 17763187938740933633 14910302 57 17842560923130301632 14955137 171 17614572857483844235 15064981 113 18411414030032931604 15082195 135 18194102033555970133 15160629 57 17970620784988821370 15297060 5 18342181042153495328 15439362 3 18122062001106422164 15684970 41 17037245754431421074 15775530 1 18266469711268646019 16067690 210 17760655059266364430 16628084 112 18340209721148047030 16988056 13 17328571831003790349 18681886 176 17263542328992516579 19304144 158 17767971197355336964 19958102 18 18199476639618191670 20642791 239 17979655437089390770 21133410 127 17897167910094840836 21796203 349 17251211756806069635 22311459 1 18410852197045299765 23559900 14 17766540379843014593 23576562 1 17906728099678719493 24771750 20 18196658384841033477 3178227 256 17476365998856906697 5265222 85 18411703218871144666 53794403 172 18049158874416380773 57591035 28 17183633092092470356 6700243 42 17261075454364758972 70251023 43 16032680348612168554 7808743 9 18335137579187220945 9981440 41 18409729556000289889 > 697.46 11.24 8.83 1.6 1.77 9.86 -0.49 -17.93 3.9 -0.08 3.49 1.87 -0.36 0.12 > 1526.784 > 373.5 > 2 5 10 $$$$