2215 -OEChem-04252417153D 37 40 0 1 0 0 0 0 0999 V2000 2.7577 1.8894 0.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 0.2388 0.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 -1.6808 -0.0769 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.3734 -1.1474 0.2252 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2651 0.3657 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 -1.8502 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 1.1612 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7463 -0.8884 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7897 0.5305 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 0.9627 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 -1.2769 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 0.1056 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8675 -3.0897 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 2.5454 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 2.3583 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2103 -2.1154 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 0.5972 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 3.1405 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 -0.2463 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 -1.6000 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 -1.3144 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 -1.7425 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 -2.9213 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 -0.8687 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7419 -1.3297 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4451 1.1393 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 0.5157 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6229 -3.2580 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 -3.7370 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 -3.4354 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 3.1649 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 2.8863 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1005 -3.1756 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 4.2147 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -2.2598 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 1.9193 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9007 1.1887 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 36 1 0 0 0 0 2 19 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 35 1 0 0 0 0 M END > 2215 > 0.6 > 1 2 > 25 1 -0.53 11 -0.14 13 0.27 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.53 20 -0.15 3 -0.81 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 4 0.41 5 -0.14 6 0.14 7 -0.14 8 0.27 9 0.14 > 0.8 > 7 1 1 donor 1 2 donor 1 3 cation 6 11 12 16 17 19 20 rings 6 3 4 5 7 8 9 rings 6 4 5 6 10 11 12 rings 6 5 7 10 14 15 18 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 18 > 000008A700000001 > 65.1371 > 35.616 > 10319926 262 18267562647739088882 10411042 1 18193839468708424407 10608611 8 18340484444171384516 10616163 171 18411140242467242702 10906281 52 18340503183567533741 10967382 1 17978512266880797159 11132069 177 18412262830716760931 11578080 2 16986846130062855763 11680986 33 18267578194903410569 12011746 2 18412261696903534261 12173636 292 18048878494229238405 12403259 226 18340484457019363112 12553582 1 18265347268472580335 12633257 1 17980200785970550928 12730499 353 17180526980434813573 13132413 78 18197500833801463253 13140716 1 18339927141989376289 138480 1 15815936172875830605 14081887 123 18340195332600286776 14223421 5 18412262822343084514 14787075 74 17897168137716348530 14790565 3 17544485605120362061 15196674 1 18339643321870565164 15219456 202 18341894026615289510 15442244 35 18120933910919187386 16945 1 18338516309524975421 17357779 13 18337653300835765717 17804303 29 18339931394101730406 1813 80 17458069278307199093 19591789 44 17833555591669583891 20510252 161 18269836406839492417 21029758 11 18413101754500895765 21267235 1 18410585001795774123 21501502 16 18338798884266540868 221490 88 18268154167292651366 23184049 29 18337108969196560102 2334 1 18339364179113986759 23388829 49 18053379087468730463 23402539 116 18340759378229369319 23463225 33 18409451409644273724 23557571 272 18270973357907950422 23559900 14 18053378795896803030 238 59 16529444555274873677 2748010 2 18412544314362573023 335352 9 17978792303011848062 34934 24 18409161104447242299 350125 39 18339924926509236736 5104073 3 18267864991339002264 54173680 148 18409450271525588383 69090 78 18341046307640472295 7097593 13 17754157696965720122 7364860 26 17906455776839641209 81228 2 18260841362342140489 84936 31 16055768533536889054 8809292 202 18265619788109909482 9709674 26 18269556052838741950 > 394.87 6.85 3.38 0.7 3.62 0.4 -0.01 -1.39 1.07 -2.04 -0.21 0 -0.04 0.64 > 883.366 > 208.2 > 2 5 10 $$$$