55748347 -OEChem-05062400193D 55 57 0 1 0 0 0 0 0999 V2000 2.1338 -2.5022 1.3212 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 1.4785 0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9241 1.9760 -1.8544 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 0.9583 1.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8508 -0.7116 -0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 1.0147 -0.1965 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9414 -1.8887 -1.1766 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 2.0657 0.5559 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8362 1.9102 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6904 -0.5567 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7919 3.4375 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 -1.9445 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 0.5459 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 2.0166 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 1.6596 1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 1.8722 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7954 -2.0773 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9386 1.6218 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 1.5155 1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5515 -2.4363 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -2.0911 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8551 0.6238 1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6877 -2.6730 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -1.9796 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 -2.5560 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 -2.2139 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1398 0.0207 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1468 2.2331 -3.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0186 -1.3191 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 1.9772 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 0.6384 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 -0.3690 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 -0.5000 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 3.5829 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 4.2407 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 3.5588 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -2.1467 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6420 -2.6998 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 2.2050 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 1.5785 2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 1.3491 2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1763 -0.2024 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0667 1.2064 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7525 -2.9397 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4899 -1.7110 -2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 -2.7369 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 -2.1292 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8493 0.8195 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5842 -0.6409 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 2.2867 -3.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 1.4116 -3.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 3.2033 -2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4439 -2.0286 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7602 -0.5592 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7389 -1.8638 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 16 1 0 0 0 0 3 28 1 0 0 0 0 4 13 2 0 0 0 0 5 27 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 7 17 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 19 2 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 27 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 55748347 > 1.2 > 1 123 30 175 37 26 107 38 135 100 180 70 130 117 23 11 170 65 19 178 4 115 146 22 147 105 86 167 145 64 35 58 78 81 61 157 155 20 111 136 55 97 142 52 122 112 153 126 16 79 109 87 118 56 66 40 71 120 125 13 141 179 47 75 15 25 32 2 164 95 62 99 172 42 132 113 162 14 185 82 181 12 161 45 24 59 137 91 187 7 149 166 168 119 67 151 83 36 80 106 174 31 127 48 29 44 131 6 34 182 138 173 63 143 60 85 129 28 124 114 186 88 57 121 8 108 94 50 128 39 93 10 152 41 77 183 49 184 72 3 154 176 140 53 89 21 17 18 68 133 51 148 171 9 116 76 46 139 74 110 144 54 5 73 169 156 134 160 98 158 69 92 159 104 103 90 165 33 188 177 101 43 84 163 27 102 150 96 > 36 1 -0.08 10 0.06 12 0.18 13 0.57 14 -0.15 15 -0.15 16 0.08 17 0.2 18 0.08 19 -0.15 2 -0.36 20 0.04 21 0.23 22 0.28 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.28 29 0.28 3 -0.36 31 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.56 6 -0.73 7 -0.57 8 0.44 9 -0.14 > 11 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 7 17 20 21 rings 6 20 21 23 24 25 26 rings 6 9 14 15 16 18 19 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0352A6FB00000001 > 75.0821 > 45.753 > 104564 63 18053111906364759296 10675989 125 13875998280976547022 1100329 8 18413114965408763882 11513181 2 17845945039374377487 11578080 2 17606112888865536853 12156800 1 17031394037383669902 12422481 6 18337659910452863280 12645989 146 18199477567084104510 13140716 1 18268427005132516536 13402501 40 18410297995148755434 14117953 113 17332243096249484453 14787075 74 18411144597479892587 17093844 170 18192988442508023504 17492 54 18335708212920939511 20691752 17 18040722437639239835 20905425 154 18198919186927698255 21197605 99 18197227051517848963 238 59 17903616511457238316 338550 245 18410579512780006180 392239 28 18197789803411833083 463206 1 18341338876686462059 469060 322 17895193328754208142 6287921 2 17414735171567806475 > 567.22 9.08 4.22 1.82 4.48 0.11 -0.72 1.4 0.33 -1.38 -0.18 0.93 -0.74 0.23 > 1183.865 > 324.3 > 2 5 10 $$$$