60769 -OEChem-03292404433D 52 55 0 1 0 0 0 0 0999 V2000 2.7045 2.1558 -1.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 -1.9698 1.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 -0.8752 -0.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8830 1.3654 1.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8265 0.1430 0.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 0.0308 0.3934 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 0.0305 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9429 -0.2342 -1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0033 0.7556 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8729 -0.6025 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 0.0439 1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 0.8815 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8359 -1.2802 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3262 1.1420 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 -1.0718 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 0.3612 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 -0.1712 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9531 -0.5083 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3253 -0.2913 0.1645 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6227 1.1911 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5761 -0.5034 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8589 0.5758 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6167 -1.2487 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1812 0.8833 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9393 -0.9321 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2210 0.1290 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3189 0.6759 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -1.0203 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 0.7491 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2407 1.8057 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8943 -0.2563 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9156 -1.6904 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0394 -0.7263 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9739 0.7448 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 0.3911 -2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 1.8518 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4004 -1.9212 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6998 -1.8452 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -0.1291 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 1.4348 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 0.3429 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 -1.2384 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -0.4183 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 -0.0394 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8038 -1.5834 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 -0.8179 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8733 1.6807 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6563 1.7227 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4058 -2.0821 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4099 1.7135 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7509 -1.5152 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2516 0.3707 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 60769 > 0.8 > 1 83 80 106 121 127 82 62 101 74 94 3 141 125 133 18 107 70 115 78 45 12 5 63 21 93 57 40 136 144 137 81 16 46 117 150 7 129 72 138 47 6 131 86 119 76 151 147 10 96 90 39 97 143 145 37 53 11 34 20 113 65 60 23 2 15 87 118 153 100 4 22 24 104 128 146 67 149 59 36 142 111 84 92 103 124 110 99 31 77 8 32 135 102 109 55 126 56 14 75 95 13 71 116 44 58 73 38 49 54 132 134 88 51 25 108 48 91 19 35 98 9 105 85 66 41 89 114 140 123 139 28 61 29 112 52 17 152 69 42 130 122 148 64 43 33 68 27 30 79 26 120 50 > 26 1 -0.57 12 0.06 13 0.06 14 0.57 15 0.57 16 0.3 17 0.27 18 0.27 19 0.28 2 -0.57 20 0.28 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.36 4 -0.36 43 0.36 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 6 -0.9 > 7.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 5 7 8 9 10 11 rings 6 21 22 23 24 25 26 rings 6 3 4 19 20 21 22 rings 6 5 7 12 13 14 15 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000ED6100000001 > 61.9829 > 50.797 > 10 15 16272206405453742596 10162869 55 18187078494784537879 10299344 5 18411982455605365679 11315181 36 17203611493758249747 11524674 6 15936413355908850299 12089408 11 18342458144631003749 12166972 35 18273216417390037017 12236239 1 18343584031642394995 12516196 113 17918273151563076280 13533116 47 18187642475440439563 13835254 42 18270964514982563096 13885169 127 17775569719712045745 14118638 360 18114740430354117257 14123256 10 18410011039936251699 14170010 4 18113336423400261060 14251764 18 18410572881629887627 14251764 46 18259985976449630226 14933364 13 17561081410332859433 15183329 4 18260832600376540052 15419008 47 15697998513984327883 1577012 14 18340485569932734443 15840311 113 18131068269234234416 15849732 13 17703789228010202364 16120349 18 18338232765197617004 18608769 82 16845569842413448399 20771845 171 14117528675371907628 21150785 3 18202565081327263627 21315759 40 18409169913366903877 21315763 28 18131350800160554616 23522609 53 18198651924399242849 249057 25 18341063968462403009 249057 3 18113338643133520487 3004659 81 18342738524507267601 335352 9 18186526510446911246 4073 2 17968101987615334618 4325135 7 18411419510268450895 4339292 15 16486680481954785239 5758199 1 18408603656078019122 59755656 520 17458343078763434011 > 501.63 28.04 1.4 1.1 17.31 0.07 0.04 -2.18 -0.55 0.2 0.04 -1.16 0.1 -1.56 > 1072.276 > 277.7 > 2 5 10 $$$$