51346982 -OEChem-04242414573D 50 53 0 1 0 0 0 0 0999 V2000 -2.2521 -2.7177 -1.4850 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1795 -1.4883 -0.5761 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7990 -2.1506 0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8231 -0.4846 -1.5627 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0377 -1.1549 0.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 1.7363 0.5692 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.6593 2.8266 0.1675 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0837 4.0488 -0.9569 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6334 4.7853 0.1205 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9142 -2.7934 -1.4138 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5872 0.6663 -1.3618 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 0.9477 1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 1.4996 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5462 0.1201 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 0.2327 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -0.0015 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 2.5325 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1321 1.0313 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 -1.3330 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -0.8089 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7907 0.2815 1.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 2.2983 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4753 -1.5762 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8775 -0.4855 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 2.8783 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 4.0358 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7198 -1.4146 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 -2.2823 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5699 -1.6631 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3308 -3.5617 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 -2.9427 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4885 0.8296 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 -3.8918 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 0.3071 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 1.6445 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -0.6018 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 3.5304 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 -0.9431 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9289 0.9997 2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1473 3.1149 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8357 -0.3535 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 2.0630 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 4.3093 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -2.0414 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -0.9351 2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 -4.3008 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6006 -3.1999 2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 -4.8880 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9212 -2.7100 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3944 -3.1775 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 3 27 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 25 2 0 0 0 0 9 26 2 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 32 3 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 22 2 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 28 2 0 0 0 0 19 29 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 28 30 1 0 0 0 0 28 44 1 0 0 0 0 29 31 2 0 0 0 0 29 45 1 0 0 0 0 30 33 2 0 0 0 0 30 46 1 0 0 0 0 31 33 1 0 0 0 0 31 47 1 0 0 0 0 33 48 1 0 0 0 0 M END > 51346982 > 1 > 1 40 143 154 164 58 122 152 215 166 117 180 89 118 3 79 161 183 75 197 91 207 45 212 208 145 76 155 64 198 196 129 144 113 182 177 175 174 81 205 167 44 134 104 195 169 206 103 147 190 38 150 170 111 133 109 97 160 28 217 9 90 96 116 74 216 159 68 136 157 127 186 69 120 224 92 200 46 66 99 37 114 72 84 203 119 189 178 137 98 156 102 42 61 110 71 209 191 87 130 128 51 126 86 36 106 201 142 60 221 192 179 63 193 225 158 4 163 165 162 211 47 17 67 88 33 121 176 24 62 184 85 49 210 55 5 139 131 56 95 146 20 78 173 25 101 218 219 185 94 2 27 199 14 141 172 153 82 214 149 80 168 43 107 171 29 188 223 18 35 83 105 181 112 54 34 16 140 6 77 213 202 70 187 52 204 194 73 30 57 222 12 220 48 59 124 93 32 100 7 13 41 148 8 135 115 19 11 65 26 132 123 31 125 53 15 22 10 138 50 23 39 21 151 108 > 46 1 -0.18 10 -0.98 11 -0.56 12 0.51 13 0.1 14 -0.14 15 -0.15 17 -0.15 18 0.07 2 1.62 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 0.04 26 0.04 27 0.08 28 -0.15 29 -0.15 3 -0.27 30 -0.15 31 -0.15 32 0.48 33 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.42 5 -0.65 50 0.42 6 -0.63 7 0.46 8 -0.34 9 -0.34 > 7 > 10 1 10 donor 1 11 acceptor 1 4 acceptor 1 5 acceptor 3 7 8 25 cation 3 7 9 26 cation 5 7 8 9 25 26 rings 6 13 15 16 17 18 22 rings 6 14 20 21 23 24 27 rings 6 19 28 29 30 31 33 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 030F7E2600000001 > 94.1421 > 53.266 > 10622 236 18263917753127886850 11135926 11 18191038978648978376 11578080 2 18131058347005629216 12422481 6 17979667566134603297 12788726 201 18335138687351489400 13004483 165 18413103970207959889 13560911 43 18261109669218523826 13631057 29 18340778096013921316 13692114 37 17981599369621448169 13911987 19 17609240170523620204 14347332 77 18336829688810825472 15183329 4 18341895225496850951 15276724 80 18335143077067002805 16067689 391 18054768621659783663 16628084 112 18336267838881079067 17134984 74 18267582596754837127 17492 89 18337956671651118594 17909252 39 18410288142552223192 21033648 29 12397148193035423596 21458453 9 12103558749426792207 21478907 32 18410012104872090865 21703447 108 18410001140268867072 22223350 30 18199178486951883120 23536364 44 18115854223402325805 23559900 14 17912644897986045673 23622692 118 18335981965999853514 24771750 20 17320996655987841765 3004659 81 18201724006334660651 340366 18 17827932724082243588 3534868 343 18334588970382822052 44062 13 18046352929157884930 463206 1 18193561292545788666 70251023 43 18407759226799756850 7164475 11 18336267856039797312 > 637.35 15.27 5.51 1.5 8.22 3.33 -0.2 -14.98 3.72 -0.77 0.8 0.42 -0.36 -2.4 > 1370.906 > 353.1 > 2 5 10 $$$$