10479002 -OEChem-04232415153D 49 52 0 1 0 0 0 0 0999 V2000 4.8770 0.7363 -2.7542 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2691 -2.5626 1.9668 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9949 -0.0925 1.1781 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8147 2.4918 -0.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4564 -2.6028 0.9982 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8585 0.6378 0.4357 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9196 0.3524 -1.8846 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3299 -2.3453 -0.3593 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -0.6347 0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 2.7760 0.8313 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 0.5212 0.1478 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 2.5881 0.6535 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 0.1176 -1.0484 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9595 1.3727 -0.7186 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2670 1.0061 0.5937 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1087 -0.4112 0.3319 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2479 -1.8969 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 1.4641 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 -0.6124 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3253 0.6564 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5753 1.2644 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6699 -3.7434 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 3.2518 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 1.0955 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0996 0.0591 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 -0.1619 -1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 -0.6767 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 -1.6461 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4925 -1.1313 -1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0324 -1.8735 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 -0.5901 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 1.6524 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2934 1.8267 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0001 0.0646 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3018 -0.5356 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6391 0.8545 -2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2474 3.2468 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -1.4663 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9758 -1.6706 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0618 -3.9074 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4410 -3.9807 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7933 -4.3735 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 -0.4664 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 4.3093 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2492 1.4963 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1398 1.9600 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2968 -0.5014 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8379 -1.3206 -2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7870 -2.6257 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 4 37 1 0 0 0 0 5 17 2 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 17 1 0 0 0 0 8 22 1 0 0 0 0 8 39 1 0 0 0 0 9 19 2 0 0 0 0 9 20 1 0 0 0 0 10 18 2 0 0 0 0 10 23 1 0 0 0 0 11 21 1 0 0 0 0 11 24 1 0 0 0 0 11 43 1 0 0 0 0 12 21 1 0 0 0 0 12 23 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 18 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 10479002 > 1 > 1 135 161 118 203 138 56 202 47 206 229 183 65 232 133 69 94 119 17 43 112 155 52 117 197 99 16 105 245 190 104 80 200 8 240 164 141 55 195 246 170 40 66 102 50 230 227 122 6 107 184 10 87 222 71 140 73 54 7 175 233 194 213 174 76 238 134 42 182 215 139 132 168 92 113 57 131 242 91 28 79 121 236 178 234 145 157 86 41 63 20 205 11 78 148 199 25 154 143 243 67 14 81 226 61 93 49 77 90 172 100 173 151 209 127 147 177 207 239 115 120 33 221 201 228 30 160 171 189 210 32 179 167 237 96 36 24 106 101 152 224 34 51 111 212 144 162 5 216 22 196 48 193 218 68 214 180 35 169 156 130 29 98 247 3 12 159 103 225 72 241 46 244 149 2 109 176 211 165 192 44 142 23 186 82 153 108 74 220 85 38 75 219 19 231 217 9 191 136 123 37 188 198 181 26 62 116 97 150 60 83 110 146 58 208 223 4 158 235 163 70 21 84 124 185 27 125 39 137 129 204 128 18 95 187 45 31 126 53 13 59 114 166 88 64 15 89 > 40 1 -0.18 10 -0.57 11 -0.87 12 -0.62 13 0.27 14 0.28 15 0.54 16 0.34 17 0.57 18 0.11 19 0.04 2 -0.18 20 0.23 21 0.41 22 0.3 23 0.47 24 0.51 25 -0.14 26 0.18 27 -0.15 28 0.18 29 -0.15 3 -0.56 30 -0.15 35 0.36 36 0.36 37 0.4 38 0.15 39 0.37 4 -0.68 43 0.4 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 0.05 7 -0.99 8 -0.73 9 -0.57 > 7 > 16 1 11 cation 1 11 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 cation 1 7 donor 1 8 donor 3 10 12 23 cation 3 6 10 18 cation 3 6 9 19 cation 5 3 13 14 15 16 rings 5 6 9 18 19 20 rings 6 10 12 18 20 21 23 rings 6 25 26 27 28 29 30 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 009FE59A00000001 > 64.3291 > 81.822 > 10 15 10447927287158386461 11963148 33 18341047433165712166 12120059 9 18268122366980323378 12166972 35 18186809097171584732 12236239 1 18041284275475835944 12422481 6 16630816486555735892 1361 4 18196653123290278719 13690498 29 18260829315475567085 13782708 43 18341333383085835795 13862211 1 18342175566079826232 14211702 104 18271531909804837094 15183329 4 17240766147170082196 15510800 12 18060426806484046254 19958102 18 17822007652887254482 2026 5 18272367568707244599 21682296 61 18272655675112439803 23081809 10 17967258580998275884 23522609 53 18121254001652080952 23559900 14 18337101389022758505 24771750 20 17760651764964593028 3004659 81 18187651280697954180 312425 54 14979964657162332286 3383291 50 18201717374958669870 3663271 9 12967126103799111022 465052 167 18059862779116098068 504579 68 16443339884100541911 5104073 3 17989210364616686176 531348 171 18041276565571572721 5718773 13 18342173427471494931 58902169 19 17313389981069327294 59682541 52 16732704956869128294 636775 8 18271820003900936942 86090 222 16557652788716347094 > 568.65 21.72 3.41 1.62 9.1 0.84 0.83 20.11 3.9 -3.59 -0.9 2.53 0.13 -1.25 > 1217.461 > 317.6 > 2 5 10 $$$$