49795319 -OEChem-03282404293D 45 47 0 1 0 0 0 0 0999 V2000 -7.9927 -0.0009 -0.8066 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2198 3.2784 -0.8179 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 -0.4376 0.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6589 0.5926 2.3824 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0034 0.3922 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 1.6474 -0.3402 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9445 0.7838 -0.2891 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 -0.5594 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -0.3760 -1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 -1.3306 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5729 -1.7106 -1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4618 -2.6636 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7102 -2.4780 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8456 0.7923 0.9416 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6885 1.5620 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 2.7917 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5733 1.8206 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 0.5555 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0629 -0.0525 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3289 0.3403 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8983 -1.2714 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4303 -0.4855 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9998 -2.0973 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2659 -1.7043 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 -1.1636 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 0.2843 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 0.0967 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9810 -1.5589 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1187 -0.7286 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 -1.5363 -2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 -2.3186 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 -3.3275 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3267 -3.1567 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6522 -1.9359 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8259 -3.4566 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7532 1.3989 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 1.4888 2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 0.2869 2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 3.4099 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 2.4120 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1421 1.6552 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4560 1.2911 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9536 -1.6467 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8730 -3.0467 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1151 -2.3581 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 2 0 0 0 0 4 14 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 15 1 0 0 0 0 5 17 2 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 40 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 16 39 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 49795319 > 0.8 > 1 101 229 226 255 85 200 247 130 160 164 90 22 53 184 218 128 243 148 33 117 75 51 105 215 131 25 100 163 233 253 162 142 158 257 239 254 270 170 2 99 268 211 252 165 156 269 241 127 93 86 238 55 201 140 260 151 45 104 192 187 109 267 271 203 227 202 56 81 240 183 251 49 197 154 212 72 244 182 143 161 125 221 11 169 46 135 112 134 96 159 172 35 139 98 87 92 137 228 113 231 136 82 41 39 71 83 206 67 236 24 108 208 30 59 225 245 28 249 122 69 91 42 259 94 217 223 199 210 167 149 107 248 237 76 116 157 173 174 102 52 119 6 147 88 126 219 250 77 114 58 141 256 189 120 180 216 129 213 111 145 68 27 186 214 204 191 224 235 258 150 7 73 124 79 44 37 106 195 230 166 9 194 185 29 152 146 179 38 246 209 155 84 15 168 10 264 63 266 40 176 103 193 74 196 265 31 13 17 80 190 110 118 138 47 262 220 78 61 97 65 57 5 153 8 177 123 198 34 242 132 50 60 21 133 175 205 48 178 43 18 207 232 62 3 70 12 263 261 26 23 54 14 222 19 32 121 66 188 89 115 144 234 95 181 4 171 36 16 20 64 > 27 1 -0.18 14 0.45 15 0.05 16 -0.11 17 0.44 18 0.69 19 0.12 2 -0.08 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 3 -0.57 37 0.36 38 0.36 39 0.15 4 -0.99 40 0.37 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.49 7 -0.55 > 7.2 > 8 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 1 7 donor 5 2 5 15 16 17 rings 6 19 20 21 22 23 24 rings 6 8 9 10 11 12 13 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 02F7D0F700000001 > 42.9323 > 40.64 > 10 15 11743832578081270383 10316853 100 18411984663060969494 10554248 39 18336255860538999293 10638233 991 13190335764968669455 10981352 41 17989483009282839798 117089 54 17984432836908992998 11796584 16 18187922941183861523 11858739 19 18412261761866126493 12107183 9 18267594515969455753 12422481 6 17561083583733952903 13533116 47 17989207070460749728 13685833 64 18342175549110973002 13782708 43 18335701693777931727 13914758 101 17775288227982708009 13955234 65 18128537253074572632 13965767 371 12391505340246945928 14211702 104 18267306615753396139 14216079 64 18412824664601346439 14251740 57 18341333378822432666 14251764 30 18261674787850413230 14528608 73 8574438620985459145 14848178 96 8574712412413214470 14866123 147 18122911928053320857 14904525 67 12901812914519225607 15183329 4 18187363225488669193 15510800 12 18129098923206763758 1768 124 17917987291266813007 17844677 252 18260548952790501457 18222031 100 18408889525038141504 193927 3 18413113848553788352 1979834 28 17418381268279565918 20397935 70 17775286066838684982 20567600 234 11815893461932232675 20645477 70 18261392307793631472 21130935 74 18270683190434741651 21279426 13 18187358849054021053 21682296 61 18343306938018025887 21781051 124 17386301973321142603 21796203 349 14618538534722381566 22061861 79 18410574007201359367 2215653 11 18407759244417494935 23016692 55 18040998431673177999 2303208 19 17822017557766991995 23081809 10 17703516584098266225 23559900 14 18335418023940927489 239999 70 18261390113476741616 25122255 55 18410579496080113571 29717793 49 18410571821089658557 3004659 81 17967811669269104593 3089732 80 18410862044324245295 3103668 31 17896592883141528997 3421961 26 18411135861943784464 3472631 163 7781507118848358040 4073 2 17242170378195902705 439807 62 18187929435037762774 44317340 157 11530480025759603889 465052 167 18342461439261355790 5104073 3 18060142015729455105 5207 123 18410014329453978037 5372103 7 15792880973678630054 54076057 255 14201396084489059725 5718773 13 18266740178455393938 59755656 215 18187077335401609727 6695519 79 17187028898999719713 7970288 3 18335981952915199538 86090 222 17559973055748074494 8988823 20 17131827702888741016 960060 61 16805323305615204968 > 473.83 19.49 3.15 1.33 26.01 0.99 -0.07 -14.18 2.67 -4.21 0.58 -1.99 -0.34 1.88 > 976.066 > 273.6 > 2 5 10 $$$$