12038868 -OEChem-04232414203D 42 44 0 1 0 0 0 0 0999 V2000 3.8559 -1.7622 -0.3900 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5409 -2.6062 0.7745 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5150 -1.6446 -1.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 0.7786 -0.0946 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7680 0.7464 0.2027 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5819 -0.2020 0.6525 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4099 0.7754 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0133 0.2715 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5235 1.7536 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7222 -0.4199 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 1.9674 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 0.7689 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5621 -1.5361 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3282 -0.4231 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 1.9642 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8317 0.7661 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 -0.9445 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1085 0.3950 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0255 -0.3042 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 -0.3249 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6638 -1.4517 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2061 1.2551 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7320 -0.5795 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5084 0.7568 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1327 -0.3257 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6074 0.2279 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0663 1.2825 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5249 -0.3915 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3956 1.3256 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8388 2.6102 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9002 2.1318 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 -1.3769 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 2.9185 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 -1.3719 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7732 2.9013 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 1.7324 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -1.2803 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8460 -2.4938 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0428 2.3008 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4995 -3.4529 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7505 -0.9520 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3517 1.4204 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 40 1 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 18 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 2 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 12038868 > 0.8 > 3 24 28 17 5 23 2 21 25 18 13 14 6 20 10 12 27 1 19 16 26 8 4 11 22 7 15 9 > 34 1 -0.08 10 -0.15 11 -0.15 12 0.03 13 0.66 14 -0.15 15 -0.15 16 -0.18 17 0.04 18 0.23 19 0.33 2 -0.65 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.5 41 0.15 42 0.15 5 -0.57 6 0.43 7 0.1 9 0.37 > 5 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 13 anion 5 1 5 17 18 19 rings 6 17 18 21 22 23 24 rings 6 7 10 11 12 14 15 rings > 24 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 00B7B2D400000003 > 80.6093 > 40.727 > 10 15 18410568518845195424 10299344 5 18131353011688858266 10595046 47 18410011010161605072 10670039 82 9007065643242204215 10835480 77 18339074883102498765 10968037 39 18409166606162971093 11135926 11 18040992930506471899 11315181 36 17917992785537013513 11524674 6 16415196793282174935 11719270 70 18271803489704522358 12091667 2 17894914018820770505 12166972 35 18113340816941373876 12236239 1 18113900451026489844 12516196 113 18413951681131315536 12616971 3 15195274348687537184 12730499 353 18131914850205975702 13073987 5 18340770317353004960 13288520 33 18409167714897516677 13533116 47 14764072203912615086 13685833 64 18412827975957769592 14251732 16 18411981373405294000 14251764 18 18060137652100158180 14251764 46 18409449176245591920 14461889 52 18410569622351201258 14856354 85 15626218044264021053 14933364 13 18413671309929278552 15142383 8 9223230742059928154 15183329 4 9511466610599131460 15352257 5 18413671309549801698 15716309 27 18343584044680355603 17093844 174 18408039598771998097 17780758 139 17989212543114001401 18335252 98 18411141346094665178 18608769 82 18411981385947629498 18927931 339 18186805790542326667 21130935 74 18272090466133315218 21267235 1 18408047298936164176 21315763 28 18409166585468758928 21521721 280 17704069625472185842 21623969 137 17918279740296167998 220451 1 14979952554456305444 22224240 67 16702297953812070070 23081809 10 16443060552729256456 23402539 116 18260828194304583973 23522609 53 18126878025044943761 23559900 14 18411973693582328057 23569943 247 17462844277789124770 3004659 81 18114181934777887688 335352 9 18408881829385214165 3383291 50 17895202155223725763 34797466 226 17847067679880771492 3545911 37 18411981343604377388 4073 2 18261117382599843090 4325135 7 18410575089021447412 5104073 3 18199746951769016336 5969126 39 16877937226651057141 59755656 520 17095240340967520307 9953998 17 18272373070870547497 9996256 80 18412825772613030010 999808 66 18336271223320687235 > 476.06 23.41 2.01 0.79 13.18 0.39 0.05 4.19 -1.13 -1.87 0.16 -0.75 0.07 0.94 > 1018.44 > 266.3 > 2 5 10 $$$$