22518156 -OEChem-03182423173D 45 47 0 1 0 0 0 0 0999 V2000 -1.7574 1.6555 -1.0435 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 1.6029 -0.2500 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 3.0648 -1.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 1.0654 -2.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8791 0.6491 0.7592 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0886 -1.9165 -0.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 1.2690 0.4210 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0797 -0.4140 -1.3997 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -0.7725 -1.1815 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 0.2012 -0.2181 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4429 0.1064 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 1.5244 1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8125 0.2153 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 -1.1486 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6063 -0.9309 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0305 -2.1859 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8724 1.7151 2.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1746 0.8003 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6608 -2.2948 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4540 1.5478 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8786 -3.4116 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 0.1890 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3384 -0.8338 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6786 -0.5514 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8314 -1.3012 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8029 -0.5107 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1742 0.6659 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 2.4485 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 0.7091 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 -1.2585 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6748 -0.8515 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5853 2.5138 2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 0.8031 3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3449 1.9900 3.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2003 -3.2666 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5323 1.4579 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0268 2.0446 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3178 2.1858 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 -4.2858 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3071 -3.6102 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6946 -3.2977 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 1.0571 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9608 -2.2938 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8322 -0.7665 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4924 1.5660 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 23 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 18 2 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 42 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 22518156 > 0.8 > 2 163 94 76 92 154 164 173 191 129 34 208 136 113 194 101 114 186 117 158 169 62 187 53 180 96 138 152 207 95 174 200 75 125 116 60 199 122 105 177 195 175 44 156 107 33 145 112 202 189 190 137 176 64 38 193 166 67 141 72 179 148 88 77 165 121 98 41 97 162 40 150 56 30 31 36 206 143 55 83 159 197 160 73 185 182 32 90 128 109 78 84 66 87 93 161 58 45 65 144 63 147 124 198 142 149 51 23 153 178 50 183 103 102 196 192 115 54 13 205 61 37 119 85 29 204 157 91 171 134 155 108 79 27 140 130 68 167 20 5 69 111 118 42 188 132 120 184 135 104 146 49 131 16 46 7 35 100 82 106 39 8 110 26 99 201 133 170 126 81 19 48 43 52 17 6 21 57 71 86 4 47 11 28 203 80 127 139 74 3 59 172 168 25 9 181 22 14 70 24 18 151 12 1 15 89 123 10 > 33 1 1.5 10 -0.49 11 0.2 12 0.36 13 -0.14 14 -0.15 15 -0.15 16 -0.14 18 0.32 19 -0.15 2 -0.08 20 0.14 21 0.14 22 0.44 23 0.71 24 0.05 25 -0.15 26 -0.15 27 -0.01 3 -0.65 30 0.15 31 0.15 35 0.15 4 -0.65 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.28 6 -0.57 7 -0.69 8 -0.34 9 -0.34 > 7 > 9 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 5 2 8 9 18 22 rings 5 5 24 25 26 27 rings 6 11 13 14 15 16 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0157998C00000002 > 55.0289 > 45.693 > 10 15 17989484148060751570 11315181 36 18412547612950405305 12596602 18 18341891888164811762 12788726 201 13984922040268032503 14068700 675 17894348899386840180 14251752 14 7781521408426045552 14394314 77 18187082815342328489 15183329 4 12829482645501437966 15188451 53 18335136531103989102 16114785 44 18051128091142159589 17492 89 17828491593943340563 17780758 139 18272651247006341425 17857418 61 17894349973624210946 19303781 99 18046059634838578799 20028762 73 18333732442461657170 20621476 91 18334007311667091194 21315759 148 17703803479033625766 21623969 137 18131633374939218926 22061861 79 12396300340462308722 22956985 138 17554317400173341849 23522609 53 17751953309180237524 23559900 14 18341044190396104257 3383291 50 18041285473403330923 392239 28 17631741576927014347 397830 11 18339070593004909976 4015057 19 16805896207050465485 504579 68 13623824783088527122 5104073 3 18059017155932541818 559249 180 18186802487538461107 5718773 13 18263362671781554107 59682541 35 18272081743449759032 59755656 520 11959730460502355700 9953998 17 18413669097583310345 > 519.95 19.07 2.74 1.57 32.89 0.84 -0.51 9.77 -5.91 -4.74 -0.08 -0.71 -0.98 0.54 > 1080.754 > 297.4 > 2 5 10 $$$$