2229090 -OEChem-05062400423D 47 50 0 0 0 0 0 0 0999 V2000 1.9571 -4.2952 -0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 -1.5066 -0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1451 0.2437 -0.0249 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 2.5318 0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 2.0091 0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 -2.1312 -1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -2.3894 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6025 -3.4488 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 -3.6937 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -0.1326 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 0.7582 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 2.1215 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 1.5708 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8478 0.3408 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 3.0434 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 1.3207 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 1.2835 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 2.6363 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9465 -0.6416 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7311 0.0407 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0536 -0.0450 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 1.9158 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9455 1.2336 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 -2.0102 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3650 -0.7557 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 -1.4744 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 -2.3139 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1171 -2.5957 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 -1.9093 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 -3.9728 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 -3.2841 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 -3.5297 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 -4.3988 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1239 -0.7097 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 4.1082 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 3.0172 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9069 0.9652 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3428 3.3787 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8987 -0.4286 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6589 2.9114 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7978 1.7129 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3251 -2.7414 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 -2.3397 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7689 -2.0292 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2699 -1.6814 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 -0.9882 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1304 -0.1454 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 3 13 1 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 36 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 2229090 > 0.8 > 1 12 26 13 8 23 10 16 14 3 4 22 6 17 2 7 24 9 27 25 20 21 15 11 19 28 5 18 > 32 1 -0.56 10 0.41 12 0.31 13 0.72 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 -0.14 2 -0.84 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.14 25 0.14 3 -0.62 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 5 -0.6 6 0.37 7 0.37 8 0.28 9 0.28 > 4.2 > 7 1 1 acceptor 1 5 donor 4 3 4 5 13 cation 6 1 2 6 7 8 9 rings 6 11 12 14 15 17 18 rings 6 16 19 20 21 22 23 rings 6 3 4 10 11 12 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0022036200000001 > 99.5152 > 35.554 > 10074138 170 17548385543421045456 10090160 65 18339073890780274597 10411042 1 17907015071834474590 11421498 54 17274834540235850336 114674 6 18334863787811765147 11488393 25 17987537934907063382 11578080 2 17097762474896995956 11719270 70 18411409631522014072 11963148 33 18263917894819986123 12107183 9 17695356876264587393 12293681 25 17970090918203091619 12788726 201 17038397488440298506 12839892 36 18337656599186201504 12969540 37 18191868916401453974 13009979 54 17272015259341634266 13257819 37 18190762992904249276 13402501 40 18262520428598960403 13533116 47 18272649018440755785 138480 1 18122342372207803530 14790565 3 18193841663610740644 14863182 85 18336555996568329332 14955137 171 18269261375897376658 16728300 4 17607492806429108672 17492 89 18341048494100865271 18681886 176 18190738824881350056 19591789 44 18339080505493705144 20028762 73 18272086153896277966 20197701 30 18340482387151211728 20286276 3 18195532493609060085 20567600 347 18333732442144399170 20567600 70 18118961395654361810 20600515 1 17400331483386676616 20645477 70 18412542089764841861 20693207 138 18116718409191987957 20775438 99 17541899175761730548 21033650 10 16444196287942558309 21054139 6 18128806624532106807 21133410 32 16449880823051351394 21197605 99 18194406821261852147 221490 88 18338241448797946047 22440779 20 16886729948630398297 22956985 138 18044362834935185034 23559900 14 18194394503168306003 238918 7 18194693785169603666 239999 70 18272656722884097846 25222932 49 18058442270328211711 3298306 158 18410857693627206956 33824 294 18410855468723390641 38695281 34 18272370922917790814 4073 2 18334862731988093601 4280585 95 17905042552353471474 474229 33 18337954618271577304 484989 97 18265354909799882814 5104073 3 18409446998977326745 57307002 85 17532675591769581922 57359948 33 17676762090328856173 59755656 215 18334858324607673925 6433294 58 18409166571909046115 6669772 16 18201163243468828324 9709674 26 18337111177236849275 9777508 108 17550377888344641936 > 488.69 11.37 4.65 0.94 13.65 4.36 -0.09 -3.22 -0.4 -5.62 -0.13 -0.04 0.7 1.35 > 1066.724 > 263.5 > 2 5 10 $$$$