27901 -OEChem-04272400163D 42 44 0 1 0 0 0 0 0999 V2000 -3.8990 -0.7162 0.8466 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -0.8303 -0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 -0.0869 0.6131 N 0 0 3 0 0 0 0 0 0 0 0 0 1.0522 -0.8435 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 -0.3266 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 -0.7275 1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 -1.0043 -1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -1.3936 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 -0.7535 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 1.2555 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2144 -1.4403 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3238 -1.2674 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 1.5960 -0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 2.2745 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 -2.1525 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 2.9341 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 3.6126 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5388 3.9424 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5447 -2.3951 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5293 -1.6775 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 -1.9037 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 0.7516 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 -0.5112 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7041 -1.1900 2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 0.3239 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 -2.0696 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 -0.5560 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1263 -1.2297 1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2578 -2.4780 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 -0.0741 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -1.6098 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6297 -0.9857 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1302 -2.5208 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9438 -1.2677 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 0.8237 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 2.0354 2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -2.6151 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 3.1909 -2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 4.3979 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 4.9843 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7400 -3.0622 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5886 -1.6718 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 10 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 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 27901 > 0.8 > 1 53 50 14 19 20 42 16 38 66 58 64 9 37 36 33 26 63 34 17 30 68 54 51 40 4 57 32 59 41 35 31 21 27 60 55 47 13 24 46 56 15 44 7 5 10 22 12 43 49 25 61 45 8 3 48 11 52 23 29 39 65 2 6 28 67 18 62 > 26 1 -0.08 10 0.1 11 0.27 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.11 3 -0.84 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.37 40 0.15 41 0.15 42 0.15 7 0.27 8 0.27 9 0.55 > 5.2 > 5 1 2 cation 1 3 cation 5 1 12 15 19 20 rings 6 10 13 14 16 17 18 rings 6 2 4 5 6 7 8 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00006CFD00000001 > 58.6033 > 25.373 > 104564 63 18261672558894267939 10764073 3 15550265803656323779 11069576 57 17123363851399459335 11265709 11 18410865368617811126 11578080 2 17678146426206441244 12553582 1 18407755949967115227 12788726 201 18261108513545104826 13004483 165 18410848837436771674 13009979 54 18059305382555637563 13134695 92 18265053707457554717 133893 2 17977401747452366897 13583140 156 17771315627915759938 13681431 1 18193844957649683369 13899415 180 18266722731622478535 14004458 79 18338240353628888485 14181834 199 18054790851840430643 14251757 17 16081657801838588023 14347329 18 16227982863217547063 14347332 77 18266181635017040686 14910302 57 17772211729522944102 14955137 171 18195554608537982131 16752209 62 18114739335275029090 17357779 13 18271507754797410183 17492 89 17981884452397113071 17539 30 18339073774821263509 17980427 23 17489316321285708873 1813 80 18341057397061719599 200 152 17967818241001869910 20600515 1 18059306438442241683 20671657 53 18340204201956068723 21304303 282 17398066540915173164 21339142 126 18338524027581570082 21339142 36 18411697656017876460 21524375 3 17395018647475228216 22112679 90 18267049230561926993 2255824 54 18121780801181555339 22849341 161 18269015192318569899 22907989 373 18267022756699811524 23402539 116 18408890615917902950 23419403 2 17773003497731838945 23557571 272 18340772555247094398 23558518 356 17827354376085646882 23598288 3 17972598779692913922 23598291 2 18270969075999876179 266924 1 17750789940057377226 283562 15 18334297518217785226 352729 6 17473812940603054971 4017518 198 17335904973262958844 4409770 3 18192984929398628087 497634 4 17631750287605896106 532947 4 17906461283172740308 57100710 210 18340206280947236566 57262259 84 18341051804897885460 5845 1 13161394852987151240 6138700 20 18050854613663228364 6442390 28 17408262273585139641 68521 5 18335702697934745250 6992083 37 18200613435777761387 70251023 43 18410019827566277922 7164475 11 18189893119950275842 7364860 26 17982171424667269897 7471813 234 18334297591295097646 81228 2 18265351524457766056 > 405.48 7.34 4.13 1.43 2.72 5.75 0.01 -8.77 -1.19 -1.48 -0.71 0.16 0.04 -0.01 > 842.141 > 232.6 > 2 5 10 $$$$