58535242 -OEChem-04242413493D 36 38 0 0 0 0 0 0 0999 V2000 3.6299 1.3646 -0.0827 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 0.7303 -0.0558 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 2.3922 0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 1.5246 1.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 1.4767 -1.4067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 -1.7546 0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3812 0.8034 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0696 -0.2075 0.1895 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 -0.2365 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5092 -0.4377 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7307 -1.3577 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 -1.7172 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -2.6400 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 -2.8330 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9106 -0.5316 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2206 -1.2182 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 -0.1886 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 1.0986 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2595 -1.1450 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 1.4291 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6144 -0.8145 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0227 0.4726 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 3.7902 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8426 -3.5134 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 -3.8391 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7113 -2.1965 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5736 -0.7584 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 -0.6459 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0398 1.8808 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9646 -2.1523 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3867 2.4325 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3162 -1.5836 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 4.3117 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0842 4.0690 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 4.0824 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0722 0.0109 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 23 1 0 0 0 0 6 12 1 0 0 0 0 6 15 2 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 22 2 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 M END > 58535242 > 0.6 > 1 6 10 11 3 7 8 12 9 5 4 2 > 30 1 1.49 10 0.04 11 -0.14 12 0.23 13 -0.15 14 -0.15 15 0.33 16 0.14 17 0.05 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.18 23 0.28 24 0.15 25 0.15 29 0.15 3 -0.46 30 0.15 31 0.15 32 0.15 36 0.4 4 -0.65 5 -0.65 6 -0.57 7 -0.18 8 -0.4 9 -0.01 > 4 > 6 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 2 6 10 12 15 rings 6 17 18 19 20 21 22 rings 6 9 10 11 12 13 14 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 037D2D4A00000001 > 58.0944 > 30.536 > 10366900 7 17749962063182192067 10411042 1 17977946787730670098 10595046 47 18341891896823427975 10835480 77 18335413553217758005 11045977 3 18113345214713208011 12107183 9 17548983256644367115 12166972 35 18201719518172867304 12236239 1 18060135427982409991 12403259 415 17967525745122734341 12616971 3 18272079488096472183 12730499 353 18335993046530362403 12788726 201 17346326960318685985 13140716 1 18336259133167045082 13167823 11 18342173332945239311 13533116 47 18410576167480251143 13878862 14 18189875596488866725 13965767 371 17899395752986415100 14170010 4 18411979135970205322 14341114 176 18412829071116271331 14464042 87 17988929941848810441 14528608 73 18412825811083204031 15196674 1 18411417332472352055 16120349 18 18410571783094342317 17834072 33 18413669102379489447 17844677 252 18339930320808377169 18681886 176 18271801307439064954 19427546 62 18409167752919745843 20157964 124 18410853265969670245 20612939 158 18408326566225506959 20645477 70 18341333297028552863 21033648 29 17240472586176305047 21267235 1 18340774736616155847 21315763 129 18337670815575417005 21344244 78 18046042897149839514 21709351 56 18412255121319251167 221357 26 18337673018503295484 23557571 272 13614240352385930731 23558518 356 17682677681428826034 23559900 14 18411976970594421370 239999 70 18272937089817736046 245318 6 17462297042256142316 3004659 81 18411136896624500098 335352 9 18410294701473640862 34797466 226 16702305684563486713 350125 39 18409729517319307532 3545911 37 18409449163703704799 3633792 109 18336818699118578493 4073 2 18041285447854501027 4214541 1 18339642227244689865 42630746 31 18411980252171065742 474 4 18409166653317986168 5104073 3 18409170978993612691 513532 50 18059864961159750060 543358 83 18412548673743822314 67856867 119 18341324565560038769 8272917 22 18411702084292792982 9709674 26 18410579478663309139 9981440 41 17905884039272590600 9999458 23 18333169462358724662 > 448.48 13.26 3.11 0.73 18.38 1.42 0.05 1.6 -0.01 -4.48 -0.07 -0.38 0.16 -0.41 > 959.263 > 251.2 > 2 5 10 $$$$