34272304 -OEChem-04252416583D 48 51 0 1 0 0 0 0 0999 V2000 1.5885 3.7556 -0.2615 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 -3.2140 -0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5415 -2.7829 0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8798 -1.0137 0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 1.2052 -0.0932 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 1.8789 -0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 0.0785 0.5725 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8678 1.1962 1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 0.8366 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5859 -0.4588 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6491 0.6062 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 1.6000 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 -1.0190 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 -2.3401 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 1.0485 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 -0.2522 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0374 1.8133 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6503 -2.7168 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 3.1893 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 2.1321 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 0.6763 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6535 0.7582 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 -0.5679 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4202 -0.4039 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 -1.7300 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 -1.6481 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 -2.6276 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4415 -0.2879 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7764 1.1272 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2039 2.2003 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3110 -0.1653 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0312 0.9659 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2778 1.4361 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 2.5890 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4249 -2.0165 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 -0.6900 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9873 -2.3655 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7399 -3.8081 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2900 -2.3236 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 3.8872 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 2.6987 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 1.7218 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -0.6874 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4964 -0.2684 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9096 -2.6968 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3948 -3.6300 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3033 -2.0678 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 -2.1896 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 14 2 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 5 20 2 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 34272304 > 0.8 > 1 33 14 49 22 34 3 28 11 42 10 4 29 23 7 35 32 36 30 21 6 45 25 13 39 5 8 20 43 18 12 27 26 24 17 9 48 16 31 15 40 19 38 46 2 50 37 44 47 41 > 35 1 -0.08 10 0.12 12 -0.15 13 -0.15 14 0.57 15 0.05 16 -0.15 17 0.17 18 0.06 19 -0.11 2 -0.57 20 0.46 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 4 -0.48 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.58 7 0.3 8 0.14 9 -0.14 > 5.6 > 8 1 2 acceptor 1 3 acceptor 1 6 donor 3 5 6 20 cation 5 1 5 17 19 20 rings 5 4 7 8 9 10 rings 6 21 22 23 24 25 26 rings 6 9 10 12 13 15 16 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 020AF43000000001 > 95.1811 > 40.682 > 10050765 1 18410012109658525924 10622 236 17770484632910532559 10939801 23 18200874106223183052 11456790 92 17917162645784504481 117089 54 18191033497907582755 11756154 67 18410859832937950710 12107183 9 18341059523519184297 12166972 35 17749394750296294374 12422481 6 17418376874453766534 12592606 108 18411134740967609951 12596602 18 17846502560330523664 12760667 363 18339638949673336532 13073987 5 18270684302367287849 13248334 5 18193277631742922268 13533116 47 18195528314505420481 13690498 29 17967811596223200917 13782708 43 17821723970249302641 13911852 28 18409728469479162564 14211702 104 18338807830879142939 14420673 8 18410577258206875971 15347591 1 18263928912032955837 15361156 5 18041289836841507325 15728490 51 18341893030968892916 15927050 60 17765716111331520396 16120349 21 18342182107056685072 16728300 4 18271806860995159975 16992752 21 18339654356728427420 16993089 31 17241341269446105467 17492 89 18194402414888663211 17857418 61 18411420630764518877 1813 80 17821728347243756940 19246450 95 18054245241251077641 1979834 28 17346328093826009790 20028762 73 18411136897331992458 20982279 24 17750528437518039203 21130935 74 18341895233305908267 21267235 1 18338803304584395542 21365058 113 16878236323889509645 21585483 132 18338218470887592495 21682296 61 18408889550981973203 22950370 63 18410014329928959012 23522609 53 18121535468307966860 23559900 14 18340198700398433401 23569943 247 18263643970247810314 2748736 6 9655572981529400786 3004659 81 17968096400579962424 335352 9 18410855461056973325 3421961 26 18339922718606091112 3472631 163 8214155052752143736 4073 2 18116155660674832872 439807 62 18261112924977255086 44880168 125 17274537617111479270 46194498 28 17313661684990600372 465052 167 18343023302783242996 474113 269 18200583805183950143 5104073 3 17988652955666753689 54039377 194 18337958866891278894 559249 180 18412262857409737159 5718773 13 18409445882390895202 5874358 3 16987136431736067271 6138700 20 18335984181649317571 636775 72 8717955658136808046 7970288 3 18409727340293478562 9555976 147 17703804617236642497 999808 66 17968390026045839883 > 532.82 20.48 3.95 0.74 11.88 0.28 0.04 -19.54 1.67 1.4 -0.25 -0.5 0.06 -1.05 > 1151.141 > 297 > 2 5 10 $$$$