5362507 -OEChem-05082423223D 53 58 0 1 0 0 0 0 0999 V2000 -0.0873 -0.8924 1.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 -3.1249 -0.0551 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 0.9988 0.5075 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 0.5959 0.4437 N 0 0 2 0 0 0 0 0 0 0 0 0 2.2761 -0.6647 0.7133 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3039 -1.1047 -0.3404 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1061 0.1730 -0.7504 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1539 -1.6622 1.0840 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0150 -0.1113 1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4116 0.3948 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 1.2852 -1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 0.9750 1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8049 1.3524 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 -2.8136 0.0637 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6474 -1.8300 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 0.2398 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 -2.5944 -1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 2.2610 -1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8808 1.6151 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 1.1290 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 2.1597 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1726 1.4383 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4581 0.7104 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7115 -0.4700 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4065 1.2104 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9138 -1.1505 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6086 0.5300 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8623 -0.6504 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 -1.8236 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8368 -0.1223 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 -2.1194 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -0.9391 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 0.2976 2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 1.0583 -2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 2.2716 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 1.9257 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 1.1384 2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4421 -3.7130 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 -1.7631 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -3.1378 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 3.0393 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 2.5914 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 1.3114 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 1.7437 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 2.9066 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -3.2801 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 1.2894 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3323 2.5149 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 -0.8716 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2201 2.1279 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1109 -2.0701 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3470 0.9188 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7981 -1.1804 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 46 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 14 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 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 5362507 > 0.8 > 1 14 15 3 11 5 12 7 6 10 8 17 4 18 2 9 13 16 > 37 1 -0.36 10 -0.14 11 0.14 12 0.27 13 -0.14 14 0.42 15 -0.29 16 0.08 17 -0.29 18 -0.15 19 0.27 2 -0.68 20 0.08 21 -0.15 22 0.42 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.36 39 0.15 4 -0.81 40 0.15 41 0.15 45 0.15 46 0.4 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 53 0.15 6 0.14 7 0.27 8 0.28 > 4.2 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 5 1 5 8 10 16 rings 6 10 13 16 18 20 21 rings 6 23 24 25 26 27 28 rings 6 4 5 6 7 9 12 rings 6 5 6 7 10 11 13 rings 6 5 6 8 14 15 17 rings > 28 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 0051D34B00000001 > 103.4436 > 57.952 > 10165383 225 18272650182503831496 10906281 52 18188225267762920944 11089746 13 8286199436029766405 11135609 99 17095518466423466122 11421498 54 18131074792450657721 11479125 193 14761500656057163691 11488393 25 17915758482471546583 11578080 2 17700397355630938088 11961588 58 17532963617299399694 11963148 33 18187639232798907187 12166972 35 16515968064675378526 12236239 1 18342460322733681145 12422481 6 18054482769362701010 12596602 18 17275105038067410443 12730499 353 18131633383186054178 12778500 126 17059787594179327947 13150687 139 17898036696727425868 13464513 79 18335986389114587295 13583140 156 17630871734396898145 13836976 161 18259991495603925253 14863182 85 18411421695837287350 15131766 46 14275452715858496934 15142383 8 14117525307193634809 15183329 4 18114736046363971077 15537594 2 18131068238963358735 1601671 61 18409727382741640783 17349148 13 18040999518653786729 17492 54 17824289105602953740 1813 80 17968384455430967789 18681886 176 18409445929287590352 20028762 73 18341048609722240639 20691752 17 17314808290660359096 21033648 29 13542181620703395491 21197605 99 18265902543514849755 21315763 178 18344144787743338469 21344244 181 17774740696245059430 21521721 280 18271809072481246168 21623969 137 18260559935237668395 22149856 69 18340787970290766083 22182313 1 18192460578221934826 22224240 67 18341888623868542024 22956985 138 17827628159213994826 23516275 137 16915970442469796007 239999 70 18340772554698598295 24771293 8 18336545014348223724 25222932 49 17458631172163201491 338550 245 18411703218623179815 3680242 22 18114461176245010859 3737641 26 18198908015854677759 4325135 7 18187362138671974189 4340502 62 17846492639119255176 4461854 278 17844536715688732351 463206 1 18338800130339956303 465052 167 17748828513965170344 484985 159 13343400749971945096 58260988 647 17202505311782746790 6442390 28 18272642459398089986 70251023 43 17983309122612449830 > 553.64 13.63 2.67 1.41 23.26 1.53 0.16 -2.41 1.49 -1.17 -0.76 -1.07 0.05 -0.11 > 1246.568 > 288.4 > 2 5 10 $$$$