29168725 -OEChem-03292405483D 30 32 0 0 0 0 0 0 0999 V2000 -2.9041 2.4574 -1.0194 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 -1.3279 -0.9934 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -0.8953 0.5714 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 3.5479 0.3220 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0574 0.6423 -0.0253 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 2.9970 -0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0588 -0.3959 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 1.3375 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 0.2332 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 0.9561 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 1.9923 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 -1.5002 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 -0.2937 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 2.7468 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 -0.4304 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9479 -2.5025 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0730 -1.2960 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9942 -2.4004 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9138 -1.0142 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 -2.3566 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2587 -2.4975 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 1.6912 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 -1.5902 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 0.5497 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8879 -3.3613 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8855 -1.2188 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 -3.1811 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3939 -0.5386 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 -3.1255 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0379 -3.3209 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 9 2 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 14 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 15 19 2 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 M CHG 1 4 -1 M END > 29168725 > 0.6 > 1 2 5 6 3 4 > 30 1 -0.38 10 -0.11 11 0.65 12 -0.15 13 -0.15 14 0.3 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.01 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.86 5 -0.24 6 -0.66 7 0.12 8 0.03 9 0.62 > 2.2 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 2 15 19 20 21 rings 6 5 6 8 9 11 14 rings 6 7 12 13 16 17 18 rings > 21 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 01BD145500000001 > 93.5726 > 30.461 > 10967382 1 18050286169638701860 1100329 8 15818756419720898190 11578080 2 17630583808684978857 11680986 33 18340190938733471081 12035758 1 18268156353599739041 12107183 9 18270134430979238347 12363563 72 18407763633594905890 12403259 327 16056882472213454459 12553582 1 18412547638852292238 12714826 92 18260836942730953223 12839892 36 17764850773889158792 13083527 12 18195225931580102330 13140716 1 18339642222654648616 13149001 5 18119220936148682997 13533116 47 18055637476390670811 138480 1 14807977523653494088 14787075 74 18187649154452006322 14790565 3 17617384316921379996 14844126 61 18120077408546502354 14863182 85 17613443663120430781 15042514 8 18121502353824186754 15442244 35 18341338876607353521 17492 89 18263646178193458362 17818456 19 17845395309456218177 1813 80 18338530702097930679 19141452 34 18272373040552828427 19591789 44 17187291162423514769 20291156 8 18410295804604924418 20645477 70 18048300426333676823 21285901 2 17535721304099135719 21452121 199 18336255821430456312 221490 88 18335984246063179944 2255824 54 17978797027534155380 23184049 29 18410009914496441262 23557571 272 18270397179613662058 23559900 14 18195799679709027290 2748010 2 18339067229370400852 3084891 72 17762609599545183333 3091708 16 9065995085070285952 3421961 26 18266462186063482323 54173680 148 18266177227820834576 6992083 37 18200333038579281729 7097593 13 18199758101409216035 7364860 26 18124879207547018008 9709674 26 17911232820118636254 > 408.45 7.63 4.05 0.95 1.43 2.15 -0.03 -6.59 0.72 -0.45 -0.47 -0.33 -0.23 0.71 > 890.59 > 223 > 2 5 10 $$$$