5113106 -OEChem-05062402393D 41 42 0 1 0 0 0 0 0999 V2000 -2.2528 -2.1463 1.0822 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 3.0358 -0.5297 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 -2.1628 -0.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4199 1.1162 -1.3154 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9059 1.0562 -0.1899 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6608 0.3088 -0.6114 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 -0.8178 -0.3858 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9578 -0.1867 -1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 0.0233 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 -2.9647 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 -2.8116 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 0.4892 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 0.3146 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 1.4188 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7777 1.2557 1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8368 1.5085 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9906 0.1847 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3632 -0.8961 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8951 1.1767 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 -0.9885 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2112 1.0841 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6032 0.0017 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 -0.8980 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 -0.0443 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 -0.7799 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 1.9070 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 -2.6954 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 -2.9182 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -4.0202 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 -3.8409 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 -2.8558 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 -2.3288 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 0.2751 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9509 -0.0360 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 1.6431 2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 -0.5737 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6852 2.1012 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6631 1.9912 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.8262 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9359 1.8448 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6289 -0.0725 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 13 1 0 0 0 0 5 16 2 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 5113106 > 0.8 > 2 123 28 196 48 103 143 156 173 79 66 180 202 120 194 9 99 188 81 67 96 114 172 215 119 121 209 219 142 197 91 27 185 160 54 147 130 102 201 43 204 125 122 155 192 177 226 31 53 154 195 49 198 124 184 223 30 191 166 87 181 65 164 101 116 127 225 182 100 74 208 50 98 139 205 224 118 70 82 168 107 76 86 176 56 58 69 221 57 59 111 159 158 24 94 10 84 149 75 210 183 44 85 193 92 161 207 157 115 51 55 1 222 171 21 174 14 93 214 62 179 64 190 200 60 37 153 113 165 206 148 34 151 83 178 220 71 167 187 88 19 131 186 136 216 211 140 73 132 175 117 80 138 38 150 12 72 42 26 144 212 89 217 203 213 41 218 152 129 141 128 104 109 68 126 11 112 29 146 15 5 52 110 22 189 46 23 20 6 4 47 8 39 45 35 145 106 25 7 90 133 40 36 137 3 95 162 33 13 108 16 61 199 32 163 17 134 63 78 18 169 97 77 105 170 135 > 32 1 -0.18 10 0.27 11 0.27 12 -0.15 13 0.16 14 0.5 15 -0.15 16 0.16 17 0.12 18 0.18 19 -0.15 2 -0.38 20 -0.15 21 -0.15 22 -0.15 26 0.37 3 -0.81 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 5 -0.62 6 -0.55 7 0.41 8 0.3 9 -0.14 > 7 > 7 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 1 6 donor 6 17 18 19 20 21 22 rings 6 5 9 12 13 15 16 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 004E051200000002 > 76.2019 > 35.563 > 10165383 225 18272653480758951192 10366900 7 18272365369350919121 1100329 8 14662751601685452027 11112241 14 17916291896335053073 12553582 1 18261680354365353757 12596602 18 17131837594799595699 12633257 1 17822290249024132283 12788726 201 17749396927376000557 12892183 10 18200883894274302497 13140716 1 18192713572959067925 13402501 40 18410576184216963411 13533116 47 18200597973980047243 14081887 123 18408317791612680465 14178342 30 18042120951578363820 14223421 5 18267585710700390484 14341114 328 17603583071291783000 14790565 3 18120661494128952012 14863182 85 18262533545076135406 15183329 4 13613977638253948112 15338160 23 17550087600400930224 15375358 24 18408041810278884495 15880784 105 17632579353337520799 1813 80 16660653938178087725 18681886 176 18115325487058398572 19784866 170 18411136952342939476 20511986 3 16588572210318399005 20600515 1 17458349666841780365 21033648 29 18059287764003502209 21069387 34 13190335725844549088 21503847 285 16845577521672477024 22224240 67 18342451599343554792 23557571 272 18187936061892218929 23559900 14 18262805038337476758 2637199 183 15554450725437578212 3004659 81 17386018273144768165 339767 52 17821725065882818073 350125 39 18339080389814665270 394222 165 17026022897460205180 427121 178 18342739641663072534 469060 322 18122315090596333861 474 4 15482397503665769357 49207404 50 18340759360780578484 5104073 3 18265620892575849273 59755656 215 18340211804491216606 6004065 56 18339915035346786069 6442390 28 18270678783487013950 7288768 16 16841596306053413008 > 438.54 11.26 2.92 1.49 5.49 1.1 0.21 -2.61 4.36 -0.88 -0.41 -0.92 0 1.85 > 896.776 > 256.2 > 2 5 10 $$$$