69113110 -OEChem-04262415403D 66 70 0 1 0 0 0 0 0999 V2000 2.6366 0.5740 -0.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 2.2495 -2.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9415 -0.4340 1.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6494 -1.5700 0.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 1.4400 -0.3241 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 0.9596 0.3159 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2991 -2.2969 -0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 1.7528 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 0.2820 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6659 1.1884 -1.0060 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9843 2.0487 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2946 0.5539 1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 2.5293 -1.4915 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6268 0.4032 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 3.5295 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 -0.6169 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5118 -0.9669 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6604 0.8714 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 -2.1977 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 -0.3197 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -1.5073 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6280 -1.1739 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9828 0.2242 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 -3.0985 -1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 -2.7292 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 0.9177 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8093 -0.8540 1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3040 -0.9883 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8939 0.8339 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7812 1.2516 2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8652 0.3772 2.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5362 -1.5911 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1262 0.2311 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4474 -0.9813 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5334 -0.8921 1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 2.6372 -1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 0.9160 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 -0.6129 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7709 0.0642 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 0.6071 -1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 2.9581 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 2.2322 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5928 -0.3370 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 1.3689 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6021 3.0029 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2602 3.1272 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 3.8202 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9995 4.4364 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3258 0.6288 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7685 1.9602 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 3.0932 -2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 -1.3273 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9118 -3.0882 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 -4.0517 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 -3.4124 -2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7711 1.6099 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6539 -1.5347 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6020 -1.4744 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6538 1.7776 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8463 2.2035 2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7685 0.6554 2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7807 -2.5360 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7861 0.7584 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4403 -1.5004 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8364 0.0825 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1089 -0.8164 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 51 1 0 0 0 0 3 14 2 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 53 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 14 18 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 26 2 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 30 1 0 0 0 0 26 56 1 0 0 0 0 27 31 1 0 0 0 0 27 57 1 0 0 0 0 28 32 1 0 0 0 0 28 58 1 0 0 0 0 29 33 2 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 69113110 > 1.2 > 1 211 216 78 209 5 202 201 84 185 32 206 114 191 140 66 116 188 143 69 54 49 28 197 72 104 44 147 190 134 214 159 164 56 30 184 52 70 175 148 31 102 17 18 121 58 46 223 128 133 231 80 119 213 111 122 105 178 67 161 88 230 73 219 179 76 215 176 212 203 53 173 47 9 174 130 136 40 48 135 62 21 210 6 193 61 158 177 25 101 199 86 132 194 27 113 15 14 4 152 144 87 183 59 89 163 55 138 64 171 129 165 39 221 196 198 154 22 225 180 79 35 137 150 16 192 75 65 168 34 3 43 63 118 50 142 98 110 170 220 41 187 24 182 166 127 224 181 93 151 228 162 13 125 77 155 149 90 145 12 51 74 8 99 37 131 10 83 20 115 82 57 103 95 23 153 227 71 85 120 11 38 157 167 204 123 146 92 45 156 207 36 124 26 141 189 172 94 109 19 106 42 91 200 117 195 218 81 112 97 107 217 205 108 2 208 29 229 186 60 222 7 226 96 160 68 169 33 139 100 126 > 45 1 -0.36 10 0.55 11 0.3 12 0.3 13 0.28 14 0.57 16 0.08 18 0.2 19 -0.15 2 -0.68 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.28 4 -0.36 5 -0.81 51 0.4 52 0.15 53 0.27 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 7 0.03 8 0.27 9 0.27 > 9.2 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 5 7 17 19 20 22 rings 6 16 17 19 21 24 25 rings 6 20 22 26 27 30 31 rings 6 23 28 29 32 33 34 rings 6 5 6 8 9 11 12 rings > 35 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 041E951600000001 > 103.6555 > 66.157 > 10 15 15123510303090131281 10165383 225 18130782392269174856 10670039 82 14851879228244838295 11386260 185 12107795094588185342 11411753 29 15912224018209302676 11607047 141 15697731311801067996 11720765 8 13551484657216561830 11828532 37 17531257209100866793 12098696 120 9367342634957131479 12202916 173 18187364316057545546 12522641 24 17917709153690727000 12623949 98 17702109058848900894 13811026 1 18335695005648344205 13947934 56 18412544289959560129 14294032 229 15214689396193378061 14394314 77 17704351066062693161 14537116 161 8286201665218156666 15119646 104 18412269441109370509 15183329 4 12757149048217151300 15419008 91 18337091385791101797 15444296 7 18271805756909113671 15510794 2 18411695475271553969 15510800 12 18187938274154291763 15840311 113 17775286071650623302 1754911 235 7925914769171261195 18335252 114 11891334248590122934 19301679 30 18410575050488866460 19315958 150 17704354355391067831 2026 5 18040712524839572259 21130935 74 18199470961086084651 21781051 124 15575010485129174105 22149856 69 18130231466784005832 23559900 14 17313675948091894381 23576562 1 10954043506547829347 335507 130 18341613737830254879 3383291 50 18186524306838928419 397830 11 18129941178640249540 3986486 107 10665221502671838962 4066623 53 15936412234532087356 4149490 64 18263085577934495955 4461854 278 18131632300549237766 5758199 1 12031788067936680421 57676310 78 12757410753570708264 58902169 19 13984670273881282083 59521120 56 14707471561344011791 6004065 56 18409167718807420696 6126387 218 18273210869135847657 6438161 24 17967249802058625843 6523845 18 16515396392113182955 9831232 110 18337397037459864783 9937071 3 18409173217173058395 9962374 69 18334855069402128853 > 681.86 29.97 2.93 1.69 57.81 0.03 -0.04 -14.13 -15.79 -4.05 1.65 -2.2 0.34 1.25 > 1485.548 > 371.4 > 2 5 10 $$$$