5431349 -OEChem-04232420363D 42 45 0 0 0 0 0 0 0999 V2000 -7.2903 1.1656 1.0133 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4266 -2.3144 0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4769 0.6812 0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 2.2282 -0.3205 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4053 -2.2970 0.1257 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6684 -0.1240 0.1447 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 -0.1497 -0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 -0.3316 -0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1212 0.0876 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 -1.3966 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8193 -1.1222 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0235 -2.5400 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 0.9450 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 2.2956 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 1.8778 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 2.9020 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4558 0.9958 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 1.9831 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 1.1528 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 -1.0800 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8236 -0.4920 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 0.3990 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 -1.7189 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1258 0.0655 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 -2.0525 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5368 -1.1603 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4403 0.2243 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4172 0.9761 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1626 -1.5804 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4076 -1.3651 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5918 -1.2225 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9043 -1.0191 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7827 -3.4809 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7797 -2.6606 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 2.7986 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 3.9568 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 2.9971 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 -0.7238 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4705 1.3465 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 -2.4250 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9144 -3.0038 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5889 -1.4331 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 37 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 5431349 > 0.8 > 1 18 21 19 16 24 10 17 3 6 15 23 5 7 20 12 11 8 13 2 4 22 9 14 > 34 1 -0.18 10 0.37 11 0.28 12 0.28 13 0.22 14 -0.15 15 0.09 16 -0.15 17 0.12 18 -0.11 19 0.62 2 -0.56 20 0.69 21 0.12 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.15 3 -0.28 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.82 7 -0.24 8 -0.54 9 0.37 > 4.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 5 3 13 14 15 16 rings 5 7 8 17 19 20 rings 6 2 6 9 10 11 12 rings 6 21 22 23 24 25 26 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0052E03500000001 > 70.0773 > 50.748 > 10 15 12247676093233234998 10595046 47 18126002904605142749 10622 236 17699268160793706919 11524674 6 16702300165783901919 12107183 9 18341900641250430873 12166972 35 18273495684763723896 12236239 1 18343022233331254153 12422481 6 18060702784271727247 12516196 113 18342173367589457016 12592606 108 18413386545155546199 12596602 18 17632576080582815626 12760667 363 18410855464744902033 13073987 5 18269837691398554697 13533116 47 18340204189097573144 13551218 46 18411417323581594335 1361 2 18410291406991475906 13685833 64 18408885127329058600 13785724 45 18127139580379475814 13862211 1 18411981403575527743 14251764 18 18343585169893377804 14347332 77 18408882919130721964 14617045 38 18334580135887774898 14931854 50 18040716923144415678 15183329 4 18408599279875239007 15196674 1 18338797926705300109 15250474 111 18056749051737498055 15324115 91 15357965734422617634 15361156 5 17968667136734273446 1577012 14 18271529788249007885 16120349 21 18270687463198947329 17857418 61 18411699898080365222 20028762 73 18343862221402531214 20554085 129 15626226784749094223 21130935 74 18271806868967779323 21150785 3 11530488839517694409 21267235 1 18409733945963170620 21279426 13 18261945285133444837 21591340 7 18202284681268815769 21682296 61 18409452470728367411 221357 26 18333729109523966944 23081809 10 18200594812836722717 23402539 116 18272369832549901037 23522609 53 18194434197083112700 23559900 14 18337386166449329512 23569917 315 18339084891157598263 23569943 247 18188485775057933803 3004659 81 18260545645607245552 335352 9 18410575085211725013 34797466 226 12179842771313842785 350125 39 18410011009745107449 404807 14 17481162106214788318 4073 2 18117280474023488840 437795 51 17458351814484159003 46194498 28 17313383465894291300 465052 167 18343022194765979278 5104073 3 18200599210761687641 559249 180 18343301479457204615 6138700 20 18408603643261630163 6299153 45 18342747265293274969 9965369 4 18343022190439434689 > 498.52 19.6 2.95 0.73 2.8 0.13 -0.04 -8.26 -1.98 -2.59 0.19 0.4 -0.03 -1.29 > 1082.379 > 273.9 > 2 5 10 $$$$