101931 -OEChem-10101915403D 55 59 0 1 0 0 0 0 0999 V2000 4.4235 0.0309 0.4696 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8704 1.8000 0.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3383 0.6968 -1.2129 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -0.0735 0.3855 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0179 -1.1444 -0.2342 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4144 -1.1017 0.3164 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3016 -0.4661 -0.2771 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0295 0.3036 0.0345 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3499 1.3052 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 -2.4389 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5229 0.4307 0.5270 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2803 -2.0163 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 1.4452 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 -2.1938 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -0.1879 1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5656 0.0468 -1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3336 -0.7687 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 -2.1334 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1149 1.7524 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 0.4627 2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 1.3493 -1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9733 1.1153 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 1.8242 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5462 -0.6693 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2480 0.6307 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 -0.9603 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -1.2840 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0553 0.4041 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 1.4740 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 2.1035 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 -3.1804 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -2.8935 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8689 -2.3977 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 -2.4658 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 1.4988 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4782 2.4114 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8743 -3.1846 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 -2.0886 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 0.6197 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1161 -0.1183 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 -1.1317 2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6770 0.1576 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2448 -0.6310 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7231 -2.3813 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3059 -2.9115 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8232 1.8579 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7006 2.6216 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1998 1.3848 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 0.4121 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -0.3763 2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6244 2.2026 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 1.5276 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9740 2.7308 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 1.8625 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0842 -1.5408 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 2 22 2 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 M END > 101931 > 0.6 > 1 > 13 1 -0.43 11 0.14 17 -0.28 18 0.14 2 -0.57 21 0.06 22 0.66 23 0.06 24 -0.14 25 0.49 3 -0.57 55 0.15 7 0.28 > 2.2 > 7 1 2 acceptor 1 3 acceptor 5 1 7 16 21 22 rings 5 4 5 7 10 12 rings 6 11 17 19 23 24 25 rings 6 4 5 6 8 9 13 rings 6 6 8 11 14 17 18 rings > 25 > 6 > 0 > 0 > 0 > 0 > 1 > 10 > 00018E2B00000001 > 79.8917 > 35.633 > 10366900 7 17203327818777322483 10498660 4 18413113861575729792 10906281 52 18129958801565707033 11961588 58 18334287682673631113 12011746 2 18202282506807127263 12236239 1 17967528004333612386 12403260 363 18123463887179734459 12403814 3 17676485059857267077 12633257 1 14634876365647904932 12788726 201 17702951318661717721 13224815 77 18272938206413806434 14528608 73 18342176665412209996 14739800 52 18338218449876136024 14790565 3 17910123408612991737 15196674 1 18411983533389001295 15375358 24 18113625572734281178 15788980 27 17240203239939369840 1601671 61 18409166623416764876 17349148 13 17775003458291177857 18222031 100 14549014377421991379 18335252 98 18408606989969698619 18608769 82 18337956809359227523 200 152 17489582351676002523 20511986 3 18261094301487402254 20715895 44 18114739339490758453 21150785 3 17561077046925986421 21421861 104 17750502997734914010 22393880 68 18201154463611552623 22950370 63 10375877381011671820 23227448 37 18336270144792817901 23503953 91 13984671355769395803 23559900 14 18272364278428907746 23569914 152 16838269926649614117 296302 2 17894633647481719891 300161 21 18333445447955390909 3004659 81 18336546006638013134 335352 9 18410576159412809758 34797466 226 17632583781016506980 34934 24 18409444799800602290 350125 39 18340494460567752131 4340502 62 16515407348189276217 465052 167 9871749113411662036 474 4 17531256097005055948 5104073 3 18335145258435233395 633830 44 17168154459406669158 67856867 119 18337104567108594834 8863177 126 11743539042768172165 9981440 41 18260551159765603322 > 496.88 11.92 2.26 1.27 2.32 0.76 0.28 -5.31 -3.39 -0.25 -0.14 -0.2 -0.22 -0.12 > 1083.327 > 269.5 > 2 5 10 $$$$