69736051 -OEChem-04252409313D 50 53 0 1 0 0 0 0 0999 V2000 -2.5333 -3.1824 0.4726 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 -2.2530 -0.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6291 2.3437 1.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4217 2.5332 -0.8634 N 0 0 2 0 0 0 0 0 0 0 0 0 3.5246 -0.1423 0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4211 1.9014 -0.7417 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0834 1.5622 1.0918 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8429 0.4233 0.0924 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5596 2.7659 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5823 1.8702 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 1.1390 -1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7856 2.5070 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2387 -1.4539 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8232 -1.8780 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 -1.2587 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 -2.8956 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 -1.6565 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 -3.2936 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -2.6740 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3950 -1.6598 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 -1.0849 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2369 -1.0478 -1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7455 0.7142 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9035 0.1021 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9123 0.1392 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2925 2.6205 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8189 3.8585 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6487 1.4051 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5790 -0.3785 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 2.7201 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 3.7280 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1960 0.9752 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8194 2.5887 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8343 0.6665 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 1.1601 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5022 1.9552 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1637 3.5308 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 0.4879 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 -0.4852 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 -3.3871 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 -1.1682 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 -4.0872 -1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3626 -1.5487 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.4810 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5304 0.4866 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 0.6046 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2539 2.2851 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3431 3.5817 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9889 4.5290 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5163 4.3785 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 26 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 38 1 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 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 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 69736051 > 0.8 > 1 20 27 32 29 34 11 6 28 17 31 16 25 12 13 23 19 30 24 35 8 14 5 10 3 9 15 18 4 22 7 26 21 33 2 > 35 1 -0.2 11 0.27 12 0.27 13 0.54 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 0.57 27 0.06 3 -0.57 38 0.37 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 5 -0.73 6 -0.55 8 0.3 9 0.27 > 8 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 14 15 16 17 18 19 rings 6 20 21 22 23 24 25 rings 7 4 7 8 9 10 11 12 rings > 27 > 1 > 1 > 0 > 0 > 0 > 1 > 6 > 0428167300000001 > 82.6803 > 40.596 > 100830 2 17898021367324852052 105312 117 18200595937928633638 10533779 1 18338502067884063553 10673678 19 18342742879847062511 10864689 126 18341615884824111028 11135609 201 18409448094710464315 11578821 258 17907012135085153384 11720765 8 17839189510942352214 11796584 16 10591501463663201438 12422481 6 17604417596527935702 12975358 362 18189633648397763637 13885169 86 18410578349540188265 13911852 28 8934991569303679651 13944108 23 17909547251561009137 14211702 104 9367344821005560534 14223995 32 18342447188808430768 14251764 30 9223234043882333653 14251764 75 18338800018544089019 14429114 114 18267019454255848765 14565420 104 18041561313709314251 14848178 5 9655305825704688174 14950920 106 12829205564097313599 15510800 12 10737273637310344841 15513586 35 16881054518277929005 15519825 34 16154005646299594521 15604295 49 17835520797945811232 15803439 3 16774075189290686567 16126227 98 18412548709063546337 19302320 297 18334859359674089664 19304671 126 17845945017514321189 19309040 13 18273211976393275279 19438510 23 18259984864327433875 20058555 10 18410576141953670681 20398071 356 9583509933004358821 20691028 202 18336265656942695229 20715895 44 18412259515524481802 21033648 29 18113345205928224306 21302155 148 18261958551997115822 21307412 95 10303543771349399211 21401589 2 18113053840169156891 22033318 11 17822282492857073648 229767 8 8574441957975231304 23191077 185 18411127052808241483 23559900 14 18272935995171313554 23569914 152 17556317076806606382 270888 7 18410571765133420027 2748736 6 18410283710024433145 2838139 119 18341044237598260274 392239 28 15792015622913703231 406291 66 8646478618764603457 4144715 1 18188497990161311466 44249763 50 17773867791428627338 474113 269 11242258489610599281 50009960 94 10735324122022838740 5104073 3 17894907434135279170 5219985 13 18411700993355684799 57724786 102 18335975363992255843 60123966 16 18059019367571921318 636775 72 18122904493871295136 6712543 237 14779268579958924457 7288768 16 18114183034374028923 7808743 9 18408598188948609075 7970288 3 9439104465194936865 8863177 126 9151176450313910522 > 532.82 19.73 4.93 1.21 1.54 1.02 -0.01 27.3 0.53 -3.15 -0.36 -0.18 0.09 0.89 > 1138.934 > 298.3 > 2 5 10 $$$$