70492513 -OEChem-04262413143D 45 48 0 0 0 0 0 0 0999 V2000 0.6128 -3.6616 -0.0159 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 4.5156 -0.0122 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 -1.9377 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0875 -0.2724 0.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9336 1.7066 -0.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -1.4413 -0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 -1.9619 0.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 1.3431 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 -2.1391 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9145 -1.5133 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 -1.2969 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 -1.7565 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 -1.1517 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 -0.0345 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 0.0869 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 -2.4470 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 -1.0800 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 1.1509 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -2.3438 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4265 -0.9503 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9912 0.4309 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1347 1.4608 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 1.7182 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4863 1.7203 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 2.8549 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 2.8571 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 3.4244 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4254 0.7182 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7918 -3.2241 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 -1.8763 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 -0.8400 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -2.5314 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -2.3676 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 -0.7092 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 -0.0864 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 -1.3170 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0101 -1.6891 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 -3.2511 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 2.1920 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 2.4961 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 1.2919 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1796 1.2900 -2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 3.2975 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 3.3004 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5654 -0.9822 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 27 1 0 0 0 0 3 20 2 0 0 0 0 4 28 1 0 0 0 0 4 45 1 0 0 0 0 5 28 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 37 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 39 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 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 15 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 M END > 70492513 > 0.8 > 1 > 35 1 -0.19 10 0.37 11 0.1 12 0.27 13 0.27 15 0.1 16 0.19 17 0.09 19 -0.15 2 -0.19 20 0.47 21 0.03 22 -0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 0.71 3 -0.57 37 0.36 38 0.15 39 0.4 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 5 -0.57 6 -0.84 7 -0.9 8 -0.6 9 0.37 > 4.2 > 13 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 4 5 28 anion 6 11 14 15 16 17 19 rings 6 18 23 24 25 26 27 rings 6 6 7 9 10 12 13 rings 6 8 15 17 20 21 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0433A16100000001 > 98.3911 > 66.061 > 10050765 1 18338234989832173807 1100329 8 18411136935142244091 11578080 2 15794023327098903508 11963148 33 17688302808565922011 12035758 1 18337935828042553560 12166972 35 18272090452936677011 12173636 292 17474665534608950276 12236239 1 17531535269494862382 12422481 6 18122311771383472072 12788726 201 17828207597751950290 13140716 1 18336827584678160395 13965767 371 17969486294272180645 140371 6 18200325307416901187 14170010 4 18342172237480399137 14466204 15 18264482880349574139 14790565 3 18410582746927244852 14955137 171 18339084778701646450 15081414 286 18197788699911433023 15439362 3 18336828697143528044 15475509 8 17914075108814962262 15664445 248 18341342080943516086 15927050 60 18124034791655311078 1601671 61 18265614286330922663 17492 54 18117020861174035590 17980427 23 18057297639873655686 1813 80 18337676287484947936 18681886 176 18341608200636683371 18785283 64 18408324414489375413 20600515 1 18270679745648975664 20642791 178 18261684717735582644 20642791 239 17971504938260550332 20691752 17 17313655053065098762 20905425 154 17980771759445581718 21033648 29 17344325792683378683 21304253 13 18339917130984884344 21709351 56 18339070511400317447 21859007 373 17751054961162349477 22149856 69 18263663882955033499 22182313 1 17823114818304904205 23366157 5 18115304609100643196 23558518 356 18119239812234646754 23559900 14 18413669110462768395 24771293 8 18201424866663727768 266924 87 17692526028432417494 283562 15 17905617601530231414 3178227 256 18336841796788123275 335352 9 18410573942687367615 3411729 13 18337104691921070448 345986 75 17244683591183626818 350125 39 18409168801039231773 4409770 3 17321242538401277836 5104073 3 18336273426981353739 5895379 119 17273439204188228393 59755656 215 18339084903641028044 6443956 14 18341050727193552824 67856867 119 18410852200686048397 7364860 26 18341614866895093652 7495541 125 17822301162541332323 7808743 9 17833270105173099353 9981440 41 17905887333575647624 > 529.13 10.33 4.37 1.05 12.54 2.68 -0.01 -0.01 -0.18 -5.2 0.25 -1.1 0.18 0.3 > 1174.129 > 282.2 > 2 5 10 $$$$