3539483 -OEChem-05221309103D 51 53 0 0 0 0 0 0 0999 V2000 2.7647 2.1683 -0.2614 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 -2.0301 0.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 0.1709 1.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 -2.4382 0.1352 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 -2.5083 -2.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 -3.2113 0.7543 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5925 -0.0696 0.0660 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9660 2.0315 -0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2292 -0.0404 -0.0625 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 -1.1912 -0.4306 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 -0.3208 -0.7225 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1363 2.5320 -0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6968 0.8064 -0.0060 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.1049 0.6905 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1006 -1.0267 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 -0.2448 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 -0.5416 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1714 2.1525 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 -0.8628 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4401 -1.9316 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7318 -2.2499 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 -0.4023 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2634 3.0237 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 0.9542 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -1.3582 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 4.3711 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 1.3548 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0148 -0.9575 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 0.3990 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1914 3.8496 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3314 4.8001 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7421 -3.7547 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4255 -4.1647 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 0.5644 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1073 0.2462 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -0.4841 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 -2.0155 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6919 0.1280 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 -0.5615 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 2.6827 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 -2.4228 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 5.0858 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 2.4174 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7777 -1.7298 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9727 4.1325 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4189 5.8456 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2745 -4.4560 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8271 -3.7559 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8035 -5.1689 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8710 -3.4616 2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 -4.1495 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 32 1 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 13 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 19 2 0 0 0 0 12 18 1 0 0 0 0 12 30 2 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 41 1 0 0 0 0 26 31 2 0 0 0 0 26 42 1 0 0 0 0 27 29 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 30 31 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 32 33 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 M CHG 2 7 -1 13 1 M END > 3539483 > 1 > 1 113 103 120 236 49 107 150 99 244 143 188 39 229 149 190 251 118 137 87 117 52 40 50 245 168 155 141 61 204 34 235 44 243 154 119 206 217 30 124 160 176 242 17 214 144 186 171 100 222 42 123 194 238 138 56 14 89 19 9 189 249 58 132 234 210 220 207 27 184 133 192 202 199 223 218 196 70 54 105 182 77 92 139 157 178 94 232 109 156 98 250 212 247 73 24 226 41 76 230 84 46 65 95 80 246 97 129 72 110 205 48 116 152 233 101 193 53 104 153 64 134 231 90 63 248 163 85 36 131 135 221 16 47 158 114 59 60 211 29 43 174 215 183 8 195 228 208 172 68 164 140 51 3 227 187 216 11 111 185 240 181 67 23 121 71 32 13 79 126 224 82 201 179 167 142 112 213 173 161 91 147 57 6 200 125 241 35 7 75 198 219 66 88 175 170 62 86 162 33 146 145 37 15 209 237 130 12 4 81 151 136 45 74 38 26 165 180 10 20 191 5 22 106 115 2 25 225 18 159 108 21 148 166 31 28 96 102 83 93 128 127 55 239 69 177 169 203 122 78 197 > 39 1 -0.18 10 -0.3 11 -0.51 12 -0.62 13 0.91 14 0.44 15 0.36 16 0.57 17 0.36 18 0.17 19 0.51 2 -0.3 20 0.66 21 0.78 22 0.09 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.13 3 -0.57 30 0.16 31 -0.15 32 0.28 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.52 8 -0.52 9 -0.66 > 11 > 10 1 12 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 5 2 10 11 19 21 rings 6 12 18 23 26 30 31 rings 6 22 24 25 27 28 29 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0036021B00000001 > 85.4179 > 50.832 > 10050765 1 18338518525977013850 100830 39 18411702092967123408 10411042 1 18123470742559871183 10670039 82 18342733039976526712 11007060 377 18337393846283079570 11101153 10 18267303312237587580 11227688 84 18052243296775471239 11434127 23 18412541028897929615 12106331 60 18337945817720544923 12107183 9 17976532815428885746 12788726 201 18338783547830409595 13690498 29 17988632039286642351 15463212 79 18191863432424113833 1577012 14 18410572873641320306 15876981 60 18408606989389548053 19427546 20 18413666911961804469 20101258 96 18269558394286624955 21130935 74 18335134294513023498 22956985 138 17400086765410367963 249057 25 17895199947778703580 2838139 119 18411139152030982648 3418910 222 18117853298328945524 4073 2 18335143081309202962 4144715 1 18337965501771784066 5080951 261 16226054439696578555 5372103 7 17608075487453102717 563151 97 18337666425976929095 636775 72 18268987752358941888 > 615 19.35 5.7 1.11 36.91 2.3 -0.06 7 -0.78 -14.04 1.29 -1.81 -0.63 -0.23 > 1306.417 > 343.5 > 2 5 10 $$$$