68904834 -OEChem-04232408373D 48 51 0 0 0 0 0 0 0999 V2000 6.4233 -0.9404 -2.1889 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8312 0.8708 -0.3125 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 0.2153 -0.4059 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 2.3790 -0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4435 0.3714 -0.4391 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2146 -2.7940 0.1691 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 0.3407 0.7473 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 -1.9702 0.5998 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7790 -0.3567 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6927 -1.3561 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6006 0.7649 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 -0.6560 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5778 1.3854 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5335 0.0205 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 1.1046 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -1.2825 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 -0.4307 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 -1.5337 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 0.8825 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 -0.7214 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 -2.9438 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7959 0.4729 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 3.0243 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3645 -0.2180 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 1.2953 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 -0.0865 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9515 1.4266 1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5202 0.7358 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 -0.8757 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2637 -1.9210 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 -2.0767 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9374 1.5509 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1634 0.3671 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3519 -1.3993 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1215 -0.2139 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0322 1.9284 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2028 2.1197 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0738 0.8192 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 -2.1261 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 1.7468 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 1.0519 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 -3.9614 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5674 4.0303 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7864 2.4768 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 3.1071 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 -0.8506 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 1.8388 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 2.0664 1.6267 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 9 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 23 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 38 1 0 0 0 0 6 18 1 0 0 0 0 6 21 2 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 7 41 1 0 0 0 0 8 20 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 40 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 M END > 68904834 > 0.8 > 1 99 143 84 115 73 13 155 138 147 125 55 173 72 140 41 193 159 134 109 107 58 21 179 119 174 126 177 164 85 149 92 120 93 144 94 176 83 180 117 6 53 178 70 96 80 169 8 133 81 118 114 47 88 191 124 162 187 91 90 163 33 63 145 135 105 186 56 157 37 106 181 152 104 60 139 51 150 67 77 192 57 15 48 110 170 121 31 113 101 98 10 100 158 154 132 165 116 188 74 160 25 172 76 171 127 28 103 111 97 131 32 27 2 11 30 14 112 59 142 24 129 182 136 161 39 34 166 22 45 151 95 167 148 153 78 75 189 146 175 29 54 36 156 43 102 38 128 185 7 108 62 65 122 42 46 35 190 141 26 184 183 17 79 49 23 3 52 9 20 86 82 137 44 4 19 40 68 168 66 87 64 50 123 71 130 18 16 5 12 69 89 61 > 33 1 -0.18 12 0.27 13 0.27 14 0.08 15 0.08 16 -0.15 18 0.31 19 -0.15 2 -0.19 20 0.41 21 0.47 22 0.1 23 0.28 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 0.19 3 -0.36 38 0.36 39 0.15 4 -0.36 40 0.15 41 0.4 42 0.15 46 0.15 47 0.15 48 0.15 5 -0.9 6 -0.62 7 -0.6 8 -0.62 9 0.28 > 6.2 > 11 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 3 6 8 21 cation 3 7 8 20 cation 6 14 15 16 17 18 19 rings 6 22 24 25 26 27 28 rings 6 5 9 10 11 12 13 rings 6 6 8 17 18 20 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 041B678200000001 > 97.4815 > 55.998 > 10050765 1 18120651327819289153 10591671 39 18113340807960321388 10670039 82 18114469959843417572 10906281 52 18041574567809227009 11578080 2 17533204268580131357 12390115 104 18269844120648586073 12838862 33 18337090341738969448 12916748 109 18407759240433776952 13383665 225 17970080949990445909 13533116 47 17895465939272017066 13617811 41 18259989283733016212 13685833 64 9727633912171212442 14294032 229 18261109625857563381 1454969 45 18335415781672573885 14790565 3 18338236080590421281 14840074 17 18408038516144496271 15021287 119 12031783682790928427 15131766 46 14853319726159330430 15183329 4 16343990199579189754 15575132 122 18114177514771341405 15927050 60 18411978087350442859 15961568 22 18260829272125441989 18608769 82 18410292544872258010 19611394 137 17823151184130310955 21267235 1 18342176722265039063 21344244 181 17703799110999612918 22122407 14 15357986650829096212 221357 26 18060702780256438320 23198884 109 16917353644923147067 23536379 177 16487259871724073234 23559900 14 18201439233951643056 2747138 104 18262247706744792569 335352 9 18411135878991479620 350125 39 18409728447988657816 4073 2 18199185264773745930 4098825 35 17274830103782728076 4325135 7 18040714766685198245 4461854 278 18058178404987524487 5104073 3 18116431436731225489 53794403 172 18191869140083151236 5486654 2 18407758149222115299 550186 72 18261391096887823733 5758199 1 18411420609664131715 59755656 215 18341616992740524414 > 539.16 20.06 2.45 1.19 2.47 0.33 0.38 -5.03 4.06 -0.61 0.09 1.19 -0.11 1.02 > 1164.643 > 297.8 > 2 5 10 $$$$