1288674 -OEChem-05062401373D 39 41 0 0 0 0 0 0 0999 V2000 7.5466 2.4922 0.1497 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -0.9034 0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 -0.4316 -0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8174 3.7212 -0.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 -1.4220 -0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 -2.9161 0.2792 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -5.3642 -0.5501 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2396 -0.1177 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 -1.8393 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 -1.6299 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -0.8764 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -3.0525 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5849 0.0867 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4245 0.9679 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 2.4623 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1154 1.3767 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9549 2.2579 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 0.2491 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2056 0.4731 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 0.7134 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4092 1.1677 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 1.4080 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 1.6351 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 -4.3172 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2002 3.8589 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 -2.1411 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 -0.0226 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 -1.5567 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2299 -0.7513 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3876 0.8620 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1678 1.4640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 3.0989 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 0.1440 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8809 0.5389 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8275 1.3388 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0076 1.7664 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4062 3.5412 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8372 3.3459 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4414 4.9252 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 15 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 24 3 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 1288674 > 0.8 > 1 47 186 203 189 153 107 148 173 94 70 217 225 66 208 213 3 25 190 140 82 183 180 112 42 197 155 80 143 188 210 184 30 147 99 142 175 73 137 214 19 31 51 160 179 58 136 78 202 131 24 162 187 85 163 212 83 169 138 79 200 229 195 172 104 114 52 23 156 117 50 227 170 101 222 205 46 72 27 220 29 158 45 198 22 119 62 177 17 91 191 125 141 90 193 98 150 130 201 4 166 56 92 96 57 84 10 171 154 159 75 128 204 226 60 63 124 199 161 38 26 97 151 152 39 135 194 224 37 120 102 44 231 164 123 111 76 93 32 33 110 207 13 116 16 41 7 77 14 122 34 223 49 178 228 211 109 74 100 35 192 215 230 127 115 43 174 118 86 168 216 103 146 182 40 21 219 15 167 67 106 121 59 133 221 157 196 134 81 28 69 185 144 149 9 176 53 64 2 139 218 126 105 48 68 65 11 129 55 20 209 206 61 95 165 88 54 36 18 132 89 108 71 113 181 12 145 87 6 5 8 > 34 1 -0.18 10 0.3 11 0.46 12 0.25 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 0.54 25 0.28 26 0.4 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.58 6 -0.57 7 -0.56 8 0.1 9 0.22 > 6 > 8 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 acceptor 5 2 6 9 10 12 rings 6 18 19 20 21 22 23 rings 6 8 13 14 15 16 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0013A9E200000001 > 75.6703 > 40.597 > 10411042 1 17617940674369144163 105312 117 18413108389824513174 10864689 126 18339083675307144876 10937287 8 18339359656766845975 11059845 2 18122311702532003266 11135609 187 18262504898525479589 11135609 201 18341621391240638897 11720765 8 17627799609131018550 12107183 9 18262223427748595850 12293681 160 17845935139089138249 12390115 104 18342185448915735913 12422481 6 17168423740422731037 12788726 201 17756165718229627918 12895836 83 18410573993789235713 12895837 130 18189062061106211428 13540713 5 18265594546883348219 13955234 65 17833275221106318499 14114211 80 18270687467736962657 14251764 75 18269562628676739569 14294032 229 18341055207050444011 14508225 48 17765986590955258599 14790565 3 18410576141494585361 15152005 290 18410291389225823213 15198563 99 18053939825989495815 15439362 3 18339925888344521270 15513586 35 17025733738628824476 15803439 3 17060331912026543533 16087824 20 18339077220778550287 16126227 98 18412268358593482753 16988056 13 17183896970007387341 20101258 96 17831869310200322203 21133410 127 17898292697520504244 21302155 148 18334577927668085857 21365058 113 16976468600324048855 21585480 29 12398022282692985416 21756936 100 18412538838305657478 23559900 14 17834951972022772867 23569914 152 10998212469178055004 245318 6 17750539367154363197 270888 7 18409728422213825961 2748736 6 18336255760926997877 2838139 119 18342168977747888484 32027 91 9006186021397888281 3459 39 18265031622878715120 394222 165 18115864101294857507 44249763 50 17844519110484857624 508706 21 18127958913862413400 5104073 3 18041563516795026025 5219985 13 18410855417516125181 5283173 99 18269836583502883288 5969126 39 17840300348061063014 6327066 14 18408317774638825541 636775 72 18268144452441359072 6700243 42 17478651187282524342 7064713 232 18261111863614347044 7288768 16 18040719151810137755 77188 2 16970267341536931103 7808743 9 18409445929550814810 7970288 3 9511453416323318240 9849439 229 18337950095670858601 9981440 41 18335425634464831443 > 483.81 16.55 5.59 0.94 17.89 5.34 0.06 -23.4 -0.1 -8.94 0.62 1.2 -0.13 -0.47 > 1039.079 > 268.2 > 2 5 10 $$$$