60737636 -OEChem-04252407073D 36 38 0 0 0 0 0 0 0999 V2000 0.5797 -0.2240 0.8707 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5218 1.4306 0.6501 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.5270 -0.7937 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 0.8817 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 -0.2737 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 1.9131 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6456 0.0979 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 0.9618 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 -1.6040 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6918 -0.7981 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 3.3217 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 0.3455 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 -2.5112 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5376 -2.1122 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 0.0974 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4701 0.3672 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 -0.5957 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7138 -0.0563 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6522 -1.0192 1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8048 -0.7495 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3228 0.4469 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 2.0060 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 1.9704 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4506 -1.9314 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5912 -0.4886 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 3.8618 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 3.8385 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 3.3847 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 -3.5386 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3317 -2.8333 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 1.0241 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 0.9065 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 -0.8420 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6112 0.1537 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 -1.5591 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7730 -1.0793 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 60737636 > 0.6 > 1 36 47 17 26 49 45 20 50 27 32 21 35 34 39 25 11 29 48 41 22 24 28 46 30 2 18 16 8 9 33 13 15 43 31 42 10 5 40 7 3 51 12 44 23 38 37 6 14 19 4 > 30 1 -0.57 10 -0.15 11 0.18 12 0.57 13 -0.15 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 23 0.27 24 0.15 25 0.15 29 0.15 3 -0.55 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.18 6 -0.33 7 -0.15 8 0.24 9 -0.15 > 4 > 7 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 5 2 4 5 6 7 rings 6 15 16 17 18 19 20 rings 6 5 7 9 10 13 14 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039EC86400000001 > 45.3906 > 35.613 > 10366900 7 17846486007267854429 10595046 47 18334860532959407276 10912923 1 18186241710833203856 11045515 52 17385437743632170629 11046707 91 18408320012406093599 11056379 131 18339932523509519156 11315181 36 18334576845599863396 11370993 144 16630259016764000446 11545043 162 17988640762449401762 12107183 9 17686615741416376520 12236239 1 18113058241898419604 12553582 1 18339635745859861703 12596602 18 18410009936509634088 12616971 3 17676491614404686804 12633257 1 17703240606246833851 12788726 201 18338247036566196432 12839892 36 18339634560544164782 13167823 11 18333731295620310978 13288520 33 18409731772208708479 13583140 156 17703213032588402500 13675066 3 17418372485208276740 14420673 8 17980483356702953446 14849402 71 18263924505676669656 15099037 37 18272090495754468109 15209289 33 18333732424627049931 17349148 13 17458062655958193330 17780758 139 18338506457223426440 17834072 33 18187366545503572756 17844677 252 18343869905420322216 17857418 61 18114175341897463498 1813 80 17676499323512430694 18927931 339 18342741827474313967 19377110 9 18260824934688423280 200 152 17385441024765241532 20281475 54 18261105245507145034 20645477 70 15574987339623710002 21033648 29 16343410714244188074 21033650 10 18122090657702935316 21065201 7 18201162040556127614 21267235 1 18335991964594456787 21650355 55 18342458153864906305 22061861 79 14418126293339156426 22646028 1 18186237329639261030 2297311 6 18201168705870825212 23366157 5 17832146396237407701 23402539 116 18260828202366971871 23557571 272 17845666862584292452 23559900 14 18340477980267151433 23596394 208 13984931897439353760 2838139 119 13757251575348382075 312423 11 18334303101580220452 351380 3 18259703432047506202 4214541 1 18411138004863205948 5104073 3 18343304807223656712 559249 180 18187921751462219239 573450 72 18335699408311705840 602551 16 18272650177628504806 633830 44 15936975120156131636 67856867 119 18262802998771973092 7495541 125 18343580776759051784 7970288 3 18193273211947138147 90127 26 16774074051641134808 > 395.76 12.82 2.4 1.07 14.47 0.98 0.04 -5.39 1.56 -3.96 0.17 0.77 -0.09 -1.21 > 865.656 > 215.4 > 2 5 10 $$$$