6428083 -OEChem-10091916363D 38 43 0 0 0 0 0 0 0999 V2000 -0.5013 0.2198 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 1.4285 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 -0.3125 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 -0.8773 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 1.0676 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 0.2698 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 1.5572 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 -1.0210 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 2.6733 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 -0.8553 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 -2.2599 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 2.7272 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8350 1.8222 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 -0.7348 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 1.6738 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7459 0.5477 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8556 -2.4204 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1422 -0.2526 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 -3.0251 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0705 1.1544 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 -1.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1457 0.6712 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 -1.7280 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 -0.4605 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 3.5868 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3485 -1.8568 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -2.7877 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1932 3.7075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8054 2.9069 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 2.6662 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7456 -3.0441 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1154 -0.7369 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -4.1105 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9904 1.7340 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 -2.8666 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6138 1.6535 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0215 -2.6107 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0416 -0.3513 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 11 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 11 19 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 20 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 22 2 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 6428083 > 0.6 > 1 > 28 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 -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 9 -0.15 > 0 > 6 5 1 2 3 4 5 rings 6 1 2 6 7 9 12 rings 6 14 16 21 22 23 24 rings 6 3 4 8 11 17 19 rings 6 3 5 8 13 18 20 rings 6 6 7 10 14 15 16 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 006215B300000001 > 103.982 > 30.794 > 10411042 1 18122344851195678739 10616163 171 18340207487342397094 10622 236 17556840735867207511 10693767 8 17553464179372955583 10906281 52 18199487509526335485 10967382 1 18410855417684871525 1100329 8 18411140234062119489 11524674 6 17203604865880414206 11578080 2 17201624778365991219 12107183 9 17760645863430374698 12236239 1 17822011990977692444 12553582 1 18336531755556548170 12555020 224 18410282615292822951 12788726 201 17916306039245763840 12838862 33 18265314171523156017 13140716 1 18413109480450547265 13402501 40 18341895160576631894 138480 1 15240039435440795692 14341114 176 18411705382969867032 14420673 8 18337957792247510970 14790565 3 18051418361926711377 14866123 147 17838342882297448640 15042514 8 18336550516675232603 15099037 51 18410011014134643615 15196674 1 18410575106385919684 15352361 1 18410855486240973878 15442244 35 18338799017553029769 15788980 27 18260551129932128072 15927050 60 17622444266091661452 16087824 20 18265333911562782805 17349148 13 18060420213956977717 17492 89 18121780792502216307 17857418 61 18410570691365378186 1813 80 17385439934239428108 19141452 34 18411420604968211413 19591789 44 18337389327655678281 200 152 18131348600694265193 20775438 99 16690714818395535087 21065198 57 18340485672326452328 21133410 171 17188631871264037014 21236236 1 18413107264912249007 21267235 1 18409738369267971003 21279426 13 18266740181942434701 21859007 373 17897419740943061997 22122407 14 15913326922454444674 221490 88 18191873537595905506 23366157 5 17898568932488938964 23402539 116 18342733005537426917 23559900 14 18341324582703348664 23622692 118 18056751246987843639 3004659 81 18260268525975227966 3178227 256 18336281063575870985 335352 9 18410573981616204469 338550 245 18334018319457462974 34934 24 18409163303306818234 350125 39 18410295822465145713 3680242 22 18262516975266458778 3882209 13 17046789477002124974 4073 2 18187087303962883274 4214541 1 18410856559639789571 484989 97 18336539543487693039 5104073 3 18413107281701650968 559249 180 18336261262721568491 59755656 215 18340210679104537046 6138700 20 18337954472147828031 67856867 119 18262238940948974508 7226269 152 17774444876325350241 9709674 26 18192433184809478243 > 493.91 11.94 3.06 0.62 7.47 0.33 0 3.4 -0.01 -1.43 0 0 0 0 > 1170.154 > 226.8 > 2 5 10 $$$$