4090696 -OEChem-05221310123D 43 45 0 1 0 0 0 0 0999 V2000 5.4215 0.9131 1.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 1.4425 -0.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 -3.1989 -0.5808 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5703 1.1138 -0.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 0.6457 -0.3917 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1643 -0.8859 -0.3115 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 -0.1083 -1.0480 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3703 0.3027 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 0.4498 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 -1.5869 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 0.2830 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4294 1.1480 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 1.2872 1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 -2.0222 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 -0.9140 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 0.1259 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0421 -1.9817 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 0.0984 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 -2.0088 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2359 -0.9687 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 2.4066 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 3.4586 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 1.6453 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 0.1155 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3235 0.5150 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 -0.7632 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 -0.5963 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 0.7660 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -1.9081 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 -2.1101 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4209 0.8767 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 2.2174 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 2.3593 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2427 1.1185 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 0.9205 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -2.7923 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7700 -2.8358 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2814 -0.9944 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 2.5589 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6396 2.5268 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6166 4.4650 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 3.3527 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3955 3.3436 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 14 2 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 M CHG 1 5 1 M END > 4090696 > 0.8 > 4 59 54 22 67 29 60 74 50 76 44 62 61 38 33 10 57 40 41 25 71 56 32 46 18 75 7 49 72 55 43 35 52 66 70 69 34 19 68 45 17 51 77 6 64 39 23 26 27 11 53 5 58 13 21 15 20 47 73 36 3 24 28 48 16 65 8 42 9 37 31 63 30 1 2 14 12 > 26 1 -0.56 10 0.06 11 0.57 12 0.28 13 0.28 14 0.57 15 0.12 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 0.28 23 0.45 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 -0.96 6 -0.24 7 0.56 8 0.5 9 0.5 > 5.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 5 6 7 10 11 14 rings 6 1 5 8 9 12 13 rings 6 15 16 17 18 19 20 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 003E6B4800000004 > 70.6254 > 45.672 > 10319926 262 18335133181614970146 10646746 165 18410015424696914893 10912923 1 17167865309143955148 10968037 57 8790589430484516845 12107183 9 17897432892337702402 12236239 1 17603587474055176660 12403259 118 18261671575267785452 12403259 415 18343311365854611574 12507560 40 18410297999153975055 12549972 3 17753921340615205331 12596602 18 17023465377357565000 12633257 1 17530682108627247853 12670546 56 16950838227880373390 12892183 10 18113895022013806698 12969540 114 17275102842690321028 13103583 49 17022616490114538088 13140716 1 17830463039197034739 13540713 4 18265352624655767367 13675066 3 18342463689782105070 14178000 22 18271800271887716502 14178342 30 18114187440799458123 14341114 328 17458059387393330480 14466204 15 18409446990181409824 14790565 3 18263372554485290020 14848178 96 18269837510720206689 15375358 24 18411138022005898559 1601671 61 18334298660684367172 17980427 23 17894635884980424837 17980427 26 18048018693775246231 1813 80 14634864224234898958 18186145 218 17560528394828950886 19141452 34 13190338002129457923 193927 3 11963388518518198218 19784866 170 18409450280189265660 20645477 56 18059018409667229790 21033648 144 16772944951925900728 21033648 29 18201710786747200960 21279426 13 18271537381830140110 212916 134 18409438202593621010 21388113 180 18129932503033522800 21401589 2 18337399232362401585 21421861 104 17314501535753713880 21452121 103 18341608166777935758 22182313 1 18269012958450759807 23557571 272 18337406988450390999 23559900 14 18263935345324272950 341906 21 18335136496712472344 495365 180 18129371601726103999 5104073 3 18262244305146466523 573450 72 17748823059367058963 90316 7 17022615373554936397 9862522 239 18410002265128331135 9981440 41 18408323272508298603 > 419.31 11.56 2.98 1.17 3.71 0.44 0.34 8.59 2.05 -4.1 -0.11 1.02 -0.03 1.8 > 888.063 > 233.7 > 2 5 10 $$$$