70611278 -OEChem-05042412553D 45 46 0 1 0 0 0 0 0999 V2000 4.5251 1.4206 -0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4804 2.4279 -0.3528 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 -3.0978 -1.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 0.0487 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 -1.0660 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 1.4187 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3366 -1.0728 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3369 1.4017 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9205 0.2896 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7008 0.0572 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 0.3006 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 -0.1795 1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 0.0711 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6093 0.0755 0.2993 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3548 0.3076 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -0.1725 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -0.9808 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 1.4509 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 -2.4041 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 -2.9468 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 2.6502 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5253 -0.1620 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5001 -0.9427 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 -2.0429 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 2.1909 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5003 1.7141 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6613 -1.3525 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7280 -1.8349 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7285 2.3703 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6615 1.2639 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 0.5048 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0099 0.2660 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 0.4873 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 -0.3711 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 -0.1220 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 0.4996 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 -0.3588 2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 -0.7730 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 -0.9680 -0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 -2.4802 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2955 -2.7632 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 -4.0271 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2599 2.4893 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 3.4322 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9386 2.9483 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 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 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 70611278 > 0.8 > 1 159 39 120 96 44 179 78 20 191 110 144 24 182 97 66 45 167 50 49 82 140 163 170 64 14 84 186 126 83 122 183 143 108 61 21 70 147 107 192 154 188 152 128 119 187 46 81 42 129 11 57 65 123 166 165 103 34 47 87 2 88 94 12 41 56 130 155 190 48 102 161 194 142 98 136 52 118 117 54 153 73 141 171 43 38 164 189 40 90 13 121 85 25 111 195 138 109 35 23 59 124 86 137 158 177 3 37 92 139 131 22 29 134 8 80 156 7 157 79 184 69 160 16 127 9 5 91 132 77 168 162 33 28 51 105 74 125 72 75 148 113 60 58 55 101 133 114 180 115 93 31 116 146 176 175 76 4 185 26 100 15 104 6 151 99 89 67 18 193 178 10 53 150 17 30 169 63 135 181 106 62 19 145 27 149 36 95 71 112 68 172 174 173 32 > 20 1 -0.43 10 -0.14 11 -0.15 12 -0.15 13 -0.14 14 0.2 15 -0.15 16 -0.15 17 0.06 18 0.66 19 0.45 2 -0.57 20 0.06 21 0.28 3 -0.57 33 0.15 34 0.15 36 0.15 37 0.15 4 0.14 > 7.2 > 4 1 2 acceptor 1 3 acceptor 6 10 11 12 13 15 16 rings 6 4 5 6 7 8 9 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0435714E00000001 > 41.0409 > 20.298 > 10554248 39 17916582004686872885 10595046 47 18413106178227468333 10759866 29 18131070441574790679 10906281 52 17677348211093314116 10912923 1 18131634457180988393 11405975 8 18339925901213007961 11543360 7 18412825802672545953 11796584 16 17988361486401508079 12107183 9 17836933291653869473 12236239 1 17632300060283135456 12730499 353 18336554901219449144 13167823 11 18342455911860257967 13533116 47 18343298155010183507 13583140 156 18200315549620197009 13631057 29 17913769685385991287 13675066 3 17894922810750687673 13760787 19 18060418044987872487 14289901 80 18342176678592374665 14528608 73 18341053011857886588 15250474 111 18201422697827244935 15848702 151 18335419037289250973 15961568 22 17967533505855247964 16752209 62 16128381419764851755 17492 89 18342179925720266095 17834072 33 18412824690149357181 17844677 252 18337677408608867593 17980427 23 16662054857826054454 18186145 218 17385726872498610043 18335252 98 18336269050620986891 20157964 124 18410292510665623941 20369508 70 18042120951836885218 20554085 129 17845924256612785328 20645477 70 18340770355723003854 20832881 197 17825954714873244602 21054139 6 18127403669043579822 23559900 14 18271803480264852587 239999 70 18201444653636381686 3004659 81 18201436922289007939 3060560 45 18339931510661966052 33824 294 18409731776941668478 34797466 226 17988091100766598589 4073 2 18187369869697743707 42630746 31 18412824690434336662 4340502 62 18201715193420465506 474 4 18114464577416270021 495365 180 18412260640810947912 4990 188 18041280972260915491 5104073 3 18409173173721667001 5281201 14 18335138644560006869 59755656 215 18261112972047991172 6025842 7 18413388730913987870 633830 44 18187081716157371571 67856867 119 18412819179606135392 7164475 11 18199752431688888928 77779 3 18411981339209007913 8272917 22 18412830166195768894 90127 26 18041284258206478041 9709674 26 18335708247433918715 9971528 1 17894633630096213813 > 414.56 12.11 2.77 1.11 10.74 1 0.27 -3.63 -2.06 -4.92 -0.37 -0.06 0.33 -0.46 > 853.354 > 236.6 > 2 5 10 $$$$