58449199 -OEChem-03182423503D 45 48 0 0 0 0 0 0 0999 V2000 -1.5484 -0.2932 -1.3953 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7923 0.7836 0.6823 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6761 -0.0455 -0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 -0.6423 1.1621 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 -3.0405 -0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9749 2.8094 -0.4105 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9329 2.3364 -1.5169 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4978 -1.7220 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 -2.1838 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2331 1.2730 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 -1.9809 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 -0.1613 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1062 -0.6891 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 -1.5172 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4794 -1.2896 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 0.7538 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 -3.2782 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1074 2.1883 -1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0124 1.3752 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1628 -0.1665 1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2325 2.2523 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 0.7852 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2897 -3.6631 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9264 1.9718 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 0.4358 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8383 1.2718 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9061 2.4366 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 -1.2963 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 -2.5896 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -1.1135 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 -1.9578 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9219 -0.6594 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4855 1.1109 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 -3.8196 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9569 2.7489 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6197 1.1275 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6754 -0.5091 2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 0.2659 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1101 2.8712 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 -4.5101 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 -0.4743 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6133 1.0203 1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7387 3.1227 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 1.5989 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0761 3.2174 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 3 38 1 0 0 0 0 4 12 1 0 0 0 0 4 20 2 0 0 0 0 5 11 2 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 27 2 0 0 0 0 7 24 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 18 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 32 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 33 1 0 0 0 0 17 23 2 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 58449199 > 1.4 > 1 89 30 62 104 102 15 69 95 56 45 11 85 103 80 58 44 21 90 99 105 6 68 57 97 75 73 22 33 40 66 39 2 61 7 42 87 16 38 4 79 41 76 83 5 34 35 60 28 49 78 17 10 96 63 92 36 98 94 54 71 67 3 77 48 88 24 19 53 20 52 82 14 31 101 8 47 74 37 50 93 64 23 86 9 32 13 25 81 27 26 51 59 55 43 65 84 18 12 100 46 91 29 70 72 > 41 1 -0.57 10 -0.2 11 0.17 12 0.19 13 0.49 14 -0.15 15 0.51 16 -0.11 17 -0.15 18 -0.15 19 -0.3 2 0.29 20 0.4 21 -0.15 22 0.1 23 0.16 24 0.41 25 -0.15 26 -0.15 27 0.16 3 -0.87 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.06 38 0.4 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.62 6 -0.62 7 -0.9 8 0.2 9 -0.14 > 6 > 12 1 1 acceptor 1 3 cation 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 2 4 20 cation 5 2 10 18 19 21 rings 6 2 4 10 12 16 20 rings 6 5 9 11 14 17 23 rings 6 6 22 24 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 037BDD2F00000001 > 83.0954 > 61.01 > 10 15 17967254200063146873 10673678 19 18342741801493727546 10939801 23 17969226797360724172 11823591 26 18273207608295691066 12107183 9 18335687344608850242 12422481 6 17821727251836510324 12975358 362 18189916244265908473 13911852 28 8790885185567980159 14117953 113 18411139117792771820 14123256 34 8358261457888807072 14251764 75 18410574032950102816 14294032 229 18200032996090535942 14565420 104 18187925045217404355 14747282 540 18333734611536583492 15183329 4 15195571186339862897 15519825 34 15936700375488010025 155225 6 18335426819718036508 15803439 3 16415201221614815134 17134984 74 12679458690786766548 17810953 82 18408042914365119580 19302320 297 18187367649189628068 1979834 28 18260275118058957532 2026 5 8935000365592764529 20691028 202 18268706289707801440 20715895 44 18411698799191288232 21033648 29 18113626667998992531 21033650 10 14620524393859758099 21298829 104 18412824689907452560 21365058 113 17482004340806526126 22849339 104 15266761309381000351 229767 8 11676528104392416592 23516275 100 18261948553409567533 23522609 53 17130718176351759953 23559900 14 17388838379048264127 25269216 80 16486396811611313845 270888 7 18412823612123212810 2748736 6 18412256250953795360 2838139 119 18338509854716741094 312425 54 16515401867515581858 3411729 13 18334857186372885619 34797466 226 18270684135353868367 397830 11 18260842488272574867 474113 269 11602823528066507849 5219985 13 18411699915508700158 5364581 5 17895767304458559073 5718773 13 9079118860307316400 5874358 3 13985240968108832969 59682541 52 16702030742827782166 6034566 193 18343862234471672887 6327066 14 18341047501704684062 636775 8 8285935613991453768 6608658 132 17060341782410327321 6712543 237 16153701016484330041 7970288 3 8718557103348989504 > 519.89 20.94 3.94 1.23 4.68 2.02 0.01 -24.99 4.07 -3.72 -1.31 0.24 -0.12 0.62 > 1147.311 > 276.5 > 2 5 10 $$$$