69907652 -OEChem-05082417073D 42 44 0 0 0 0 0 0 0999 V2000 3.1250 2.8368 -1.7588 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.3231 1.2450 2.2021 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 -0.1334 -0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 2.0971 0.3344 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2065 -1.2041 1.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 0.4992 -0.6345 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 -2.7447 -1.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1984 -1.7679 -1.1811 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5168 0.7116 0.6001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 -0.4295 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 -1.5645 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 -0.6015 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 0.7993 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 -0.2129 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 0.9039 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9069 -1.4315 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8513 0.5869 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 -2.7822 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3973 -0.9827 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3572 -0.3748 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 1.6108 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 -0.2685 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6656 -0.3518 1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 1.6283 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6136 2.9797 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5739 -1.0485 2.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 1.6844 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 -2.2980 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 1.3522 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 -3.7358 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 -1.1565 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6397 -1.9483 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 -1.1821 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3906 -0.1871 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1206 -0.9803 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6853 2.4003 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 3.8830 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3853 2.5140 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 3.2609 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 -1.1186 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7351 -0.1038 2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8374 -1.8648 2.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 15 1 0 0 0 0 4 25 1 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 18 2 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 22 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 16 2 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 24 2 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 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 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 69907652 > 0.8 > 1 90 18 182 197 95 97 15 38 200 147 68 160 199 91 93 46 159 184 113 105 183 116 193 143 145 29 64 140 114 161 65 188 142 27 118 202 49 173 56 34 169 71 76 176 139 103 79 126 9 180 154 11 186 148 2 146 82 58 94 23 106 99 74 84 153 60 45 78 37 39 144 67 33 55 123 181 129 157 179 51 171 36 134 35 88 80 21 19 13 101 189 96 164 87 16 77 175 130 166 165 201 40 26 72 22 5 100 108 151 102 30 168 89 70 138 190 185 192 172 75 131 198 57 109 141 155 92 54 187 167 107 52 137 111 43 163 194 125 53 156 7 127 162 83 104 128 135 20 48 150 196 177 132 47 115 170 191 61 17 152 69 59 41 203 12 136 86 42 85 122 119 32 62 174 3 4 24 204 195 25 31 14 28 50 178 44 149 8 6 124 112 73 81 120 117 158 10 98 63 110 121 66 133 > 31 1 -0.18 11 0.31 12 0.41 13 -0.15 14 0.08 15 0.08 16 -0.15 17 0.1 18 0.47 19 0.28 2 -0.29 20 -0.15 21 0.18 22 0.39 23 0.29 24 0.16 25 0.28 26 0.28 27 0.15 28 0.15 29 0.4 3 -0.36 30 0.15 33 0.15 36 0.15 4 -0.36 5 -0.36 6 -0.6 7 -0.62 8 -0.62 9 -0.62 > 7 > 8 1 3 acceptor 1 4 acceptor 1 6 donor 3 6 8 12 cation 3 7 8 18 cation 6 10 11 13 14 15 16 rings 6 7 8 10 11 12 18 rings 6 9 17 20 21 22 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 042AB4C400000001 > 107.6695 > 40.772 > 10 15 18411138047570104129 10692045 39 17845369964876127606 12107183 9 18046051680326050784 12236239 1 18260259776578161324 12403259 118 18335979783555528493 12403259 415 18200602388694517159 12422481 6 18335430036885437085 12596602 18 17603864515924193425 12616971 3 18408881871168920007 12633257 1 18131071592473070785 12788726 201 17764023971331876166 13140716 1 18126007311273041943 13533116 47 17531249495297664424 13540713 4 18123761855326519935 13583140 156 17603852382836709087 13673619 4 16298382440585749594 13782708 43 15357963531072739682 14068700 675 17557132120171869431 14294032 229 18131633400550611421 14341114 176 18113054956591277408 14341114 328 18336270123603110123 14739800 52 16701740432692549659 14790565 3 18199487617618390713 15064986 96 18055059979061394426 15238133 3 17846498166826587576 16994733 274 15267338505419448587 17913733 40 17917434173041820155 1813 80 17603863344289619830 19784866 240 15430043149734641803 20715895 44 18049715222694539989 21033648 29 16630240398903588080 21781055 127 17702967867471031776 22149856 69 17986419783732879563 22182313 1 18269847406667222431 22224240 67 18131356336811437379 23559900 14 17775294855027445406 2838139 119 15123211248675375610 350125 39 18199204913716109335 3680242 22 18410301319274380345 392239 28 18113908177936549435 4516262 110 17679021754064818660 465052 167 17967533467590184450 469060 322 17987818366190669889 495365 180 16630530631355740686 5104073 3 18266737059591173722 5385378 56 17917716751630440702 9981440 41 18341326700370203867 > 501.28 15.65 2.83 1.76 1.76 0.72 -0.81 2.4 -12.65 -0.05 1.45 -0.62 -0.38 -2.38 > 1061.247 > 284.1 > 2 5 10 $$$$