204386 -OEChem-04192417353D 38 40 0 1 0 0 0 0 0999 V2000 -0.0261 -0.6241 1.8238 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 -2.4696 0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 -1.6267 -0.3021 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0044 -0.2905 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 -2.4923 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7781 -3.9167 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -3.8125 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 0.5441 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 0.5362 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 1.0165 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 1.6980 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 0.7729 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 0.0688 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 1.7717 -1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 2.4461 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3045 1.5280 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 0.8170 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4718 2.0274 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5509 2.0056 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 -1.4961 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 -2.2560 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4698 -2.4110 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 -4.5656 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 -4.3293 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 -2.4877 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 -4.5824 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 -3.9218 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8858 -0.7617 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6411 0.8238 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 2.0492 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 0.3995 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 -0.8006 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 2.1600 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 3.3714 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0548 1.7268 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0912 0.4837 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 2.6151 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4511 2.5900 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 16 2 0 0 0 0 12 31 1 0 0 0 0 13 17 2 0 0 0 0 13 32 1 0 0 0 0 14 18 2 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 204386 > 0.6 > 1 6 11 4 9 2 8 10 5 3 7 > 29 1 -0.68 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 25 0.36 28 0.4 29 0.15 3 0.27 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.57 7 0.27 8 -0.14 9 -0.14 > 4 > 7 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 5 2 3 5 6 7 rings 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00031E6200000001 > 65.0757 > 35.525 > 1 1 18337672992733348684 10165383 225 18265360376375398068 10871710 139 17106525943242836420 1100329 8 18267306439485598662 11101153 10 17109600217026527708 11322862 65 18269006442921632782 11578080 2 12303798602556929762 11582403 64 17026517527527078317 116883 192 17764028364565532502 11833330 49 17760077819260481368 12173636 292 18340771532660301893 12553582 1 17259354262921194235 12730499 353 18337680702959767921 13004483 165 17619058873546551546 13140716 1 18410854335179299826 13681431 1 17688299093159390162 13911987 19 17759827852460254470 13955234 65 18195245512742453353 14022347 108 17469330687201054946 14817 1 10905979785072011785 14955137 171 18195243309039453042 15309172 13 18408890633087274577 15490181 7 18336547204580188242 15502722 9 18194119616740064229 16945 1 18195530289831511536 17134986 127 18408599245199295036 17357779 13 17551499377124593951 1813 80 17051336575646072751 18186145 218 18343026570889871252 18785283 64 18118980100072924633 19591789 44 18411427219181255251 19765921 60 18131344194142404049 20600515 1 17116645887024664510 21041028 32 17331409666325237273 21285901 2 17840593921923437599 21304303 282 17404242751015429724 21524375 3 18259981578419053992 2255824 54 18053658084418187855 22907989 373 17977103783933001876 23114952 82 17755587044590469829 23419403 2 17106558576324716858 23557571 272 17545878691063751380 23598291 2 17269487439402609065 238 59 18046603656442728901 25 1 18341338794702762036 2748010 2 18337688476222410326 3060560 45 18338509729651194893 350125 39 18410014350976469178 3729539 64 17978260191514924014 458136 41 18338813208151434065 495365 180 18120353398913285573 5845 1 10574143357562241545 633830 44 17987812821066363605 6442390 28 18339652230075874809 7364860 26 18049439249490924013 81228 2 17831018296705182346 8272917 22 18053388704301835369 84936 182 18199743639912004385 90316 7 17402591443606302714 > 380.16 4.94 4.34 1.22 1.44 5.73 -0.03 -5.34 0.69 -0.97 0.39 -0.33 -0.49 0.57 > 830.211 > 206.3 > 2 5 10 $$$$