57400244 -OEChem-04262421013D 55 57 0 0 0 0 0 0 0999 V2000 3.4498 -1.4310 -0.7013 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 -1.7610 1.8045 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 -1.1013 -2.0718 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3523 -2.2160 0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 4.6078 0.0290 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9022 3.4705 -1.8456 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8937 -2.1487 -0.6544 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 -1.4300 0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 3.5469 -0.5995 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8848 -2.9404 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6044 -0.4915 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 -2.2515 -1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 -3.5983 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 -1.3646 -1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 -2.6666 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 0.9283 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 -0.7163 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 2.0483 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4455 0.0148 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6115 -1.9822 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8777 2.4404 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9482 1.4339 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1183 0.0769 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7087 1.2061 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 0.1388 1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 2.3973 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0019 1.3300 2.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 2.4593 1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6072 -3.7240 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5781 -0.7372 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 -1.6620 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -3.0362 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5986 -4.4765 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 -3.9727 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -1.0021 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -0.5056 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 -1.8384 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 -3.2439 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1943 1.0302 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 1.0679 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 -1.7924 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7320 -0.4240 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4647 2.9335 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6811 1.7954 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2721 -0.5422 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6288 0.0158 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9455 -1.6886 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2164 2.6323 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3766 3.3934 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7340 1.4106 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 1.8039 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 1.1446 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5795 -0.7286 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 1.3776 3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 3.3697 2.0680 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 23 1 0 0 0 0 2 20 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 8 47 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M CHG 2 5 -1 9 1 M END > 57400244 > 1 > 1 8 200 79 16 178 234 164 134 128 115 187 83 122 188 162 91 171 15 39 63 191 151 201 59 160 149 177 113 161 176 118 51 218 88 181 94 106 71 50 129 74 174 70 209 202 81 93 23 112 141 60 225 163 116 157 52 154 140 131 210 104 78 40 107 64 132 102 167 25 126 55 229 108 100 203 165 32 21 195 66 227 85 109 144 170 49 235 143 182 43 186 125 155 130 97 190 42 111 184 153 133 76 31 11 166 185 114 221 44 193 139 22 146 54 211 223 73 98 90 105 220 5 150 232 96 204 168 62 95 135 215 110 198 18 77 41 34 206 216 169 61 123 173 27 138 230 28 82 53 58 156 87 224 226 119 19 147 222 142 196 72 197 65 205 69 233 89 194 4 172 57 214 101 84 46 117 189 158 99 159 48 207 2 75 120 47 38 183 3 67 217 127 10 103 208 20 179 30 14 228 213 17 29 9 137 175 192 86 199 36 80 24 212 45 26 92 33 152 7 145 231 35 180 148 6 124 12 13 37 68 56 121 219 136 > 25 1 1.45 10 0.06 11 0.3 14 0.36 15 0.36 2 -0.57 20 0.57 23 -0.01 24 -0.15 25 -0.15 26 0.13 27 -0.15 28 -0.15 3 -0.65 4 -0.65 47 0.37 5 -0.52 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.52 7 -0.85 8 -0.73 9 0.91 > 8.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 8 donor 6 23 24 25 26 27 28 rings 6 7 10 12 13 14 15 rings 7 11 16 17 18 19 21 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 036BDBB400000001 > 52.0593 > 50.847 > 10439779 11 18267857285856527515 10871710 139 17188696875260213199 12422481 6 18269820061085442944 12596602 18 14924813149966150271 12633257 1 17895179026412729616 12978246 48 18338233885788176289 13122387 1 17114953184499757833 13402501 40 18337671906112059933 13583140 156 18187655678333866755 14114206 34 16770458964272150184 14251764 38 18410574024423497765 14466204 15 18337671897812620034 14468879 13 18192433193552283803 14848178 96 18410294709593615455 14957384 54 18189611820713380802 15003188 100 18413102853970234839 15210252 30 18115607945540350076 15238133 3 18187650167959091762 15475509 84 17396972466489471682 15848702 68 18411698777426567638 16067690 210 15213584425841627037 17093844 170 18339358553028881432 17921350 177 17750778996138016740 20715895 44 18339348713474752713 20764821 26 17685490945090022149 21475661 188 18409162233854829603 21860390 5 18272093729822878175 21864079 5 17904765823246433874 22749437 52 18342737459450382297 23559900 14 18411703188220830541 325973 47 18411139147604692177 3298306 158 18270956951386385913 338550 245 18412538838474676581 474 4 18409727348830301819 508706 21 18187921713003082533 53794403 172 18336271244637385061 54672768 99 18339084916182830456 550186 83 17604704452708914184 > 535.79 10.73 5.04 1.65 15.23 2.78 -0.04 4.46 0.98 -3.07 0.46 -1.21 0.25 0.79 > 1102.527 > 306 > 2 5 10 $$$$