7406027 -OEChem-04252404313D 38 41 0 0 0 0 0 0 0999 V2000 -2.7632 1.1988 -0.4149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 -4.2699 0.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8841 -3.0290 -0.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 4.5652 0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 -0.3316 2.8414 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8188 5.4772 -0.4404 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1549 -2.2226 -1.1872 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5933 -1.5686 -2.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0204 -1.7385 -1.4171 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1970 0.0875 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4099 -0.7553 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 1.4323 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 -0.1543 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 -0.4741 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6497 2.0138 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3787 -2.1526 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 2.3600 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 -0.9137 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 3.3355 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 -0.8321 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -0.6529 1.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5386 -2.9165 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 -2.2969 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 3.6866 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 4.2694 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 -1.3721 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 -1.1931 2.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 -1.5525 0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 -2.6635 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 1.9804 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7370 -0.4244 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 3.7667 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 -0.6859 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2168 -1.3451 3.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 -1.9702 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 -4.5234 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6648 -3.9674 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 5.4619 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 22 1 0 0 0 0 2 36 1 0 0 0 0 3 23 1 0 0 0 0 3 37 1 0 0 0 0 4 24 1 0 0 0 0 4 38 1 0 0 0 0 5 21 1 0 0 0 0 6 25 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 19 2 0 0 0 0 16 22 1 0 0 0 0 16 29 1 0 0 0 0 17 24 2 0 0 0 0 17 30 1 0 0 0 0 18 23 1 0 0 0 0 18 31 1 0 0 0 0 19 25 1 0 0 0 0 19 32 1 0 0 0 0 20 26 2 0 0 0 0 20 33 1 0 0 0 0 21 27 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 M CHG 3 5 -1 7 -1 9 1 M END > 7406027 > 0.6 > 1 2 > 37 1 -0.16 10 -0.06 11 0.03 13 0.08 14 0.03 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.53 20 -0.15 21 -0.17 22 0.08 23 0.08 24 0.09 25 0.54 26 0.13 27 -0.15 28 -0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 38 0.45 4 -0.53 5 -0.83 6 -0.57 7 -0.52 8 -0.52 9 0.91 > 2 > 12 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 6 1 10 11 12 13 15 rings 6 11 13 16 18 22 23 rings 6 12 15 17 19 24 25 rings 6 14 20 21 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 28 > 007101CB00000001 > 102.9402 > 61.039 > 10165383 225 17552369773527013393 10319926 262 17907825485572536626 10411042 1 18337099150917535699 107951 10 17693945089800131631 1100329 8 18337381665882876265 11049842 53 17329143568977146762 11488393 25 17616548684184429106 11640471 11 17245287205829045788 12160290 23 17912905215626645849 12173636 292 17761201120865435308 12539773 59 17535782635747085676 12553582 1 18408602552640740963 12788726 201 18188778219021947483 13009979 54 17751903740909738402 13140716 1 18337377284910726593 13761468 95 17030239172797548270 138480 1 15169379320702292025 13911987 19 17830168009504355941 14022347 108 18337099112494763331 14114211 68 16972251964045831452 14251757 5 18265060140991581399 14790565 3 18123196693007128557 14955137 171 18191612842298896011 15297060 5 17404870250560168200 15324884 4 17845068719911044298 15475509 8 18271814463271500183 15664445 248 18194967567848928042 16752209 62 18119237377214335043 17818456 19 17685760334197463394 1813 80 18341613749818916763 19319366 153 17459752519156511211 19591789 44 17619626883113476153 20101258 96 18337688458905280914 20567600 347 17252299211958783283 20600515 1 18268688581193208081 20905425 154 18337379556494849264 21033650 10 18046369456656874166 21421861 104 17972586964955092961 23366157 5 17898843814975115109 23557571 272 18270951355069976986 23559900 14 18268705185679458743 23598288 3 17899421887144545226 255183 451 18199475544043368231 3178227 256 18264777563379985161 38695281 34 17187846961346150055 4280585 95 18411131476687151718 59755656 215 17901941164657674149 6138700 20 17903351851552388864 621550 5 17989491805412596666 6442390 28 17621317940307985825 7364860 26 17977096087498896995 81228 2 18270382898652107313 9981440 41 17399795999511976616 > 524.29 6.98 6.32 1.5 2.89 8.32 0.34 -8.65 -2.46 -4.03 -0.87 2.29 -0.87 0.74 > 1188.276 > 272.2 > 2 5 10 $$$$