9121 -OEChem-10091911133D 44 50 0 0 0 0 0 0 0999 V2000 -0.7156 -0.1909 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7156 -0.1909 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 1.0387 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 1.0387 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4404 -1.4244 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -1.4244 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 2.2840 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 2.2841 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 -1.4456 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 0.9749 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8342 0.9750 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5610 -0.2199 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 -0.2198 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -2.6098 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 -2.6097 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 3.5485 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 3.5485 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6799 -2.6195 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 -2.6193 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9687 -0.1804 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 -0.1803 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 4.7645 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 4.7646 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0767 -2.5723 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 -2.5721 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7231 -1.3485 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7231 -1.3483 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 1.8911 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 1.8912 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 -3.5867 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -3.5865 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4513 3.6253 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 3.6253 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2324 -3.6099 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 -3.6097 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4944 0.7731 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4943 0.7732 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 5.6994 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 5.6995 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6510 -3.4939 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6512 -3.4937 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8075 -1.3000 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8074 -1.2997 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 11 2 0 0 0 0 4 8 1 0 0 0 0 4 12 2 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 2 0 0 0 0 8 18 2 0 0 0 0 9 13 1 0 0 0 0 9 19 2 0 0 0 0 10 14 1 0 0 0 0 10 20 2 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 21 2 0 0 0 0 14 22 2 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 23 1 0 0 0 0 17 33 1 0 0 0 0 18 24 1 0 0 0 0 18 34 1 0 0 0 0 19 25 1 0 0 0 0 19 35 1 0 0 0 0 20 26 1 0 0 0 0 20 36 1 0 0 0 0 21 27 1 0 0 0 0 21 37 1 0 0 0 0 22 28 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 9121 > 0.6 > 1 > 32 11 -0.15 12 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.15 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 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 > 0 > 7 6 1 2 3 4 7 8 rings 6 1 2 5 6 15 16 rings 6 1 3 5 9 11 13 rings 6 10 14 20 22 26 28 rings 6 2 4 6 10 12 14 rings 6 7 8 17 18 23 24 rings 6 9 13 19 21 25 27 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000023A100000001 > 119.9547 > 35.708 > 10050765 1 18122343468490464042 10319926 262 17979894040514813602 10411042 1 18410575088963957571 10967382 1 18122625212862684517 1100329 8 18266177425231263067 11045515 52 18260266326308771277 11115154 58 17557670653299906301 12107183 9 18341907281754920553 12166972 35 17894353284843783590 12403259 226 18410851066387498808 12516196 113 18410572903036477098 12553582 1 18338784671956033766 12788726 201 18189332381714913562 13004483 165 18411409597146587738 13140716 1 18411700945925863049 13590594 115 18409737248724748801 138480 1 14880034022290229632 14028597 1 17749654209418748490 14117953 113 18343022156148599855 14394314 77 18411427210565421304 14787075 74 18186805798520526378 14866123 147 17979073777962275731 14955137 171 18409454716969967451 15042514 8 18267022760783950616 15081414 286 18339644554505112665 15131766 46 15265335268569877746 15196674 1 18410855460128623014 15230672 131 17184479716368468030 15439362 3 18121214548678131109 15927050 60 17620196872212496726 16087824 20 18266460894080802861 17492 89 18050849120199642131 18336668 15 18113621192068093220 18681886 176 18341043124695874427 19591789 44 18410855460128415142 19611394 137 17898861416089192410 20028762 73 18130222765555713991 20775438 99 17334159936397066279 21049683 271 18116725194781788845 21133410 127 17608638750896880173 21133410 171 17468423276518264899 21267235 1 18410863161005173122 21478907 32 18410292467230355296 21641784 216 18042423373516616772 21796203 349 17975738057326050113 22113638 7 18341889761586573606 221490 88 18191590963456155411 23558518 356 17974017145746040626 23559900 14 18338790243224988091 24771293 8 18129089199189334640 24771750 20 17684379729475742812 283562 15 18263926540440602546 3004659 81 18113900468560033718 3091708 16 9281326745104971792 3103668 31 18190177880819860461 335352 9 18410573973184564407 3380486 145 18264222318091295889 3421961 26 18340204218851101401 350125 39 18339362955317384696 4015057 19 18265046015656976099 4409770 3 18046340834604423621 463206 1 18335423516513561267 469060 322 18339934705453113440 5104073 3 18342173332681411546 5309563 4 18411699898017438559 6004065 56 18267294507792020407 6443956 14 18337110158976412789 653340 110 18268139852129555496 6700243 42 17843433729214882694 79837 15 17691686684443205080 9709674 26 18119811571777668595 9777508 108 17979629031651145112 9981440 41 17183905770459310584 > 576.23 10.16 5.54 0.62 0 7.55 0 -10.68 0 0 0 0 0 0 > 1367.581 > 258.9 > 2 5 10 $$$$