123982 -OEChem-05082423273D 39 39 0 1 0 0 0 0 0999 V2000 0.8504 0.1245 2.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 -0.8681 0.6852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 2.7338 -1.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1237 4.5641 -0.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3916 -1.3730 -1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5932 1.0404 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 -1.9061 -1.3193 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -1.3689 0.3017 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8277 -2.0472 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 -2.2286 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 -0.0040 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1152 -1.4729 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 2.4257 0.4233 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9770 -1.5783 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7193 -0.4175 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6724 -2.0098 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 2.8143 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9097 0.1138 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8628 -1.4783 -1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0666 3.3524 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4814 -0.4165 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 -1.2321 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 -3.1192 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -1.9979 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 -3.2051 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 -2.4294 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 0.8356 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4159 2.5445 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 0.0026 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 -2.8347 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 3.8555 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8533 2.1789 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 2.7088 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3912 0.9406 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3076 -1.8906 -2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 -0.0026 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 -2.5824 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 3.3673 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0322 -0.5763 -2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 2 0 0 0 0 3 20 1 0 0 0 0 3 38 1 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 39 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 14 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 123982 > 0.8 > 1 127 207 194 20 161 74 113 49 193 132 181 227 185 70 117 146 143 167 178 162 4 196 152 141 98 118 142 35 188 46 53 201 221 217 104 160 224 8 205 203 138 216 59 199 32 89 125 7 115 156 219 173 213 18 215 128 120 111 23 48 44 166 200 179 97 222 45 64 124 105 27 225 189 228 159 76 133 38 134 37 204 135 147 96 123 114 151 223 229 73 36 47 29 107 63 158 80 155 180 58 220 62 168 33 119 144 55 126 197 149 129 191 121 26 82 171 103 202 11 163 83 101 90 174 182 154 92 172 195 109 183 5 66 145 12 218 24 210 75 95 68 110 84 187 60 226 169 88 77 140 61 184 87 69 192 79 137 51 40 102 164 3 56 212 186 50 94 17 41 34 42 14 170 39 165 71 150 211 43 67 28 30 136 176 198 2 9 177 91 148 31 100 230 175 106 85 112 21 206 122 16 57 130 81 116 54 6 99 93 25 86 131 10 13 157 108 15 52 19 22 153 208 78 72 214 139 190 209 65 > 29 1 -0.57 10 0.06 11 0.57 12 -0.14 13 0.36 14 0.57 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.66 21 -0.15 27 0.37 29 0.15 3 -0.65 30 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.5 39 0.4 4 -0.57 5 -0.44 6 -0.73 7 -0.39 8 0.06 9 0.14 > 9 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 3 3 4 20 anion 6 12 15 16 18 19 21 rings > 21 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 0001E44E00000001 > 45.9966 > 40.658 > 104564 63 18120094974793398055 116883 192 18411978023135812664 12054548 360 18337669698472450429 12553582 1 18409170969770921555 12788726 201 18191315883706671982 13681431 1 18341620381390378722 14250199 8 18267577078359704035 15210252 30 18040156188713312980 17357779 13 18270100328300409109 1813 80 18343311335716468206 18785283 64 18046927127535917131 20600515 1 18341322371080288074 21285901 2 17914342281582628799 21524375 3 17323224287671872833 22620623 9 18055924181951128774 23557571 272 18268986493505593546 23558518 356 17611472930272671482 23566358 27 18051990404695007435 23598291 2 18201446895524549883 26353 1 18270700687508786198 352729 6 17113533714824437523 474 4 18120077627821416419 532947 4 18124320660362544404 57262259 84 17984150262066310246 7164475 11 18048597023948654998 7364860 26 18267580397989193635 81228 2 18196102053390316098 9981440 41 17402317669659220729 > 392.86 6.9 4.38 1.41 3.13 5.73 0.12 -4.07 2.44 -3.11 1.05 -0.38 -0.39 0.54 > 800.044 > 226.2 > 2 5 10 $$$$