101704 -OEChem-05042407143D 43 46 0 1 0 0 0 0 0999 V2000 -3.2113 1.2819 0.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8065 -2.3378 -0.0435 N 0 0 2 0 0 0 0 0 0 0 0 0 4.7579 -0.0954 0.0216 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 0.0736 -0.6888 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 -1.4727 0.3239 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1687 0.0096 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6778 -2.1211 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0805 -1.6643 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 -0.4069 -0.6121 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8179 -1.1727 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3504 0.8977 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 0.2142 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0117 0.4626 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7842 0.8796 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 -3.6317 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1815 -1.3442 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 2.2952 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3709 0.4197 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8501 2.2718 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 2.9640 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8303 0.7053 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6477 1.7716 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 -1.4346 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 -2.4009 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -3.0300 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1589 -1.4251 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 -2.3327 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 -0.6845 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 1.4785 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 -4.2309 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 -3.5179 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0905 -4.2284 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 -2.2307 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 2.8845 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 0.0787 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7959 2.7981 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 4.0502 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5970 -0.6652 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2415 1.1341 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5115 -0.0777 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3016 1.3676 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0252 2.6069 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6306 2.2116 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 3 35 1 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 11 1 0 0 0 0 6 13 2 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 20 2 0 0 0 0 17 34 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 101704 > 0.6 > 1 2 16 14 19 9 26 17 11 3 4 18 12 23 13 8 21 5 10 6 27 25 20 7 15 24 22 > 27 1 -0.57 10 -0.18 11 0.03 13 -0.29 14 -0.15 15 0.27 16 -0.3 17 -0.15 18 0.57 19 -0.15 2 -0.81 20 -0.15 21 0.3 29 0.15 3 0.03 33 0.15 34 0.15 35 0.27 36 0.15 37 0.15 38 0.37 4 -0.73 5 0.41 6 -0.17 7 0.18 8 0.27 9 0.2 > 3.8 > 9 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 1 4 donor 5 3 10 12 14 16 rings 6 11 12 14 17 19 20 rings 6 2 5 6 8 9 13 rings 6 5 6 7 10 11 12 rings > 22 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 00018D4800000001 > 56.9456 > 45.916 > 10411042 1 17689997830119876335 10608611 8 18265612276655123014 10616163 171 18049725419109566806 10906281 52 18341345435233417460 10967382 1 18410291394031876254 1100329 8 18409726253408231618 11471102 20 18411134732134893836 12107183 9 17550956884437890257 12236239 1 17846213328742927141 12633257 1 18262223487323820706 12644460 14 18114457851766185579 12769317 202 18266164064073250005 12788726 201 17845949462900665224 13140716 1 18336819914055986610 138480 1 17833547899373133443 14178342 30 17975965776777062776 14223421 5 17977670041359302514 14466204 15 18193268594408317617 14790565 3 18410297973764148325 15099037 51 18410011022497958822 15196674 1 18337952393198845631 15442244 35 18411136965739323298 15475509 8 17914356588287048436 16728300 4 17027940158319343762 16945 1 18335690642615777062 18186145 218 18410004438202200940 19591789 44 18121499051257950182 20028762 73 18272927185675892599 20157964 124 18411979127564913125 20691752 17 17240750844006472894 21033648 144 18336534019014895693 21033648 29 17677035889861865909 21033650 10 14979137828845074291 21197605 99 18267591380733110263 21267235 1 18340774741047922486 21307412 95 17987261974942804286 21501502 16 18192708067343536446 2334 1 18049440637197844790 23402539 116 18131062732519840501 23558518 356 17827074318590146010 23559900 14 18342173406191252712 23845131 108 18187364325206681843 2748010 2 18194120940001487022 3178227 256 18261967245032113147 335352 9 18410573981537141678 3380486 145 17326061049426868843 34934 24 18410285952530033706 350125 39 18336829688853647141 3680242 22 18262794065023278074 474 4 18411981339092924523 495365 180 17774711069686679664 5104073 3 18334853965131408146 543358 83 18412545414159076196 602551 16 16081666568151812433 6328613 192 18336837484947218260 633830 44 18342453725647791831 7832392 63 18338513157525466734 8272917 22 18343023250768881735 9709674 26 18267869561084568878 9981440 41 17337285915856970049 9999458 23 18260548909386764926 > 431.94 10.31 3.28 0.73 10.92 1.06 0.01 -5.58 0.15 -1.2 0.61 0.37 0 -0.08 > 952.665 > 232.8 > 2 5 10 $$$$