70231344 -OEChem-05052416333D 39 41 0 1 0 0 0 0 0999 V2000 1.5332 -1.5360 0.0295 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 2.1182 0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 3.2638 -0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9621 -2.9775 0.0939 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9938 -0.6148 0.0182 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1457 0.2459 -0.4157 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7515 1.5763 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 -0.9031 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3311 2.0142 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 0.8765 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 -0.4424 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 -0.1220 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 0.9774 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6725 -0.2582 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 -0.7560 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1987 0.1741 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 2.2072 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6676 -1.0939 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5337 -0.1638 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2682 -0.7978 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 -1.9106 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0749 -1.8775 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 0.4105 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 2.3753 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 1.4655 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -1.7636 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4366 -1.2378 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 2.8302 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 2.4048 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8755 -0.9943 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 0.6458 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6463 0.1655 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2392 -1.5883 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0005 0.0618 2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3073 -1.0621 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5137 2.9637 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 -1.2314 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4376 -1.4949 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4674 -2.8859 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 2 36 1 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 70231344 > 0.8 > 1 6 5 7 2 8 3 4 > 28 1 -0.08 10 -0.18 11 -0.14 12 -0.14 13 -0.09 14 0.1 15 -0.15 16 -0.15 17 0.81 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.57 22 0.06 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.5 4 -0.57 5 -0.49 6 0.14 8 0.18 9 0.18 > 4.8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 2 3 17 anion 5 1 10 11 13 14 rings 6 12 15 16 18 19 20 rings 6 6 7 8 9 10 11 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 042FA53000000001 > 57.5201 > 40.71 > 10366900 7 17458348502631395403 10411042 1 18337671902455194574 10912923 1 17846222198066495873 12107183 9 18126858101413733705 12166972 35 18201719544195709832 12236239 1 18059858394181159979 12403259 226 18335414617541621812 12403259 415 17749101189059988479 12596602 18 17060613395593954450 12616971 3 18202004335208977743 13009979 54 18059863800880672752 13073987 5 18342742966173299777 13140716 1 18339927120588646066 13533116 47 18343301491840998728 13760787 5 18412261766250706261 13862211 1 18336825295466002594 13911852 28 18193271884722817010 13955234 65 18339921636084123544 14170010 4 18410571812657693672 14350574 20 18260268529489603454 14739800 52 17059484283183216424 14767858 380 18188225225752219454 14790565 3 17399245629634010836 14849402 71 17917142914288170904 15196674 1 18411698781732110389 15250474 111 17988633151509651215 17844677 252 18410014321454900277 17980427 23 13541592367864124208 1813 80 18340218375142125470 18222031 100 18337663136152883866 200 152 18413386519242999163 20028762 73 18201434770394939814 20612939 158 18409728491069894309 20645477 70 18334007315434531311 21033648 29 17458613532779657959 21049683 271 18261120682005184052 21065198 48 18202288017915007681 21267235 1 18411424985697982614 21682296 61 18339083687785390319 21709351 56 18410006598992822045 21792934 111 18342731902385356041 221490 88 18335420127873587308 22182313 1 18042382721287442164 22393880 68 17895743007522162437 23402539 116 18341890749819162231 23522609 53 18125192426675200760 23557571 272 14261366738217317859 23559900 14 18334575793316804962 23569914 152 17253672051622773015 239999 70 17894629292258359424 25147074 1 18270698496769996976 3004659 81 18259980466133215987 312423 11 18410022009003462657 314194 84 18336550421727444962 335352 9 18338515223436703373 3421961 26 18410292502112346184 34797466 226 16371016251651617535 350125 39 18339927025983242944 46194498 28 17458064880835610532 465052 167 18412831274176564238 5104073 3 18130513015408176835 59755656 215 18337111263273761236 67856867 119 18201997759112913785 7970288 3 18265608797495301890 8863177 126 17896052077653883019 90127 26 17894344489114712245 9709674 26 18334576866968958009 > 434.01 13.86 2.7 0.88 7.02 1.04 -0.03 -7.9 -1.01 -4.76 0.19 1.14 -0.04 -0.62 > 925.12 > 241.7 > 2 5 10 $$$$