646126 -OEChem-05042412033D 46 49 0 0 0 0 0 0 0999 V2000 6.3891 -2.0633 -0.8153 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 1.3519 -1.4210 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 -1.2902 -0.4644 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -2.0487 -0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0442 1.6072 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 2.6016 0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 0.8262 -1.2989 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6518 -1.7335 0.6104 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 -2.6770 1.8541 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6305 -2.2552 1.6033 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 3.9461 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 4.9635 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 3.0582 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1739 4.2734 1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 2.6083 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 3.1631 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 1.6370 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 0.8536 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2964 -0.2041 -1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 -2.8351 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9849 -1.8101 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -2.5393 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6297 -1.9079 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -2.9813 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8568 -0.7203 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8828 -3.0588 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2084 -0.7979 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7214 -1.9671 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 4.4702 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 3.3134 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4799 5.6196 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 5.6016 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 2.2117 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 3.6392 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1269 3.8607 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6321 5.0093 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8144 0.1394 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0737 0.2970 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6839 -0.7901 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 -3.1573 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 -3.6889 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.8733 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 -3.8594 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 0.1911 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2696 -3.9765 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8507 0.0591 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 18 2 0 0 0 0 6 16 1 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 37 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 10 23 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 M END > 646126 > 1.2 > 1 224 159 79 33 111 193 167 99 117 151 12 190 182 120 228 185 37 195 107 98 162 7 67 178 115 95 183 234 97 141 242 125 3 77 17 133 91 28 80 189 5 214 92 36 131 27 212 130 123 118 153 114 75 6 23 13 209 139 19 187 204 45 10 68 135 112 38 2 179 113 176 164 181 74 140 134 64 213 173 4 90 78 16 26 29 14 220 88 102 57 207 184 56 83 24 215 8 9 211 53 240 233 236 105 219 128 86 62 217 20 122 143 109 41 93 72 208 110 241 149 106 116 163 203 46 238 165 71 81 230 21 49 44 85 48 59 66 174 156 210 76 22 70 168 232 146 196 25 84 223 39 73 100 237 30 180 205 188 132 199 121 55 171 197 186 58 169 225 89 40 69 155 42 148 170 126 191 94 235 51 138 15 160 52 239 194 145 158 31 147 221 200 136 61 229 202 124 177 227 231 82 222 34 87 54 216 104 60 172 127 152 43 175 154 35 206 32 157 166 65 119 47 201 226 96 144 198 161 150 218 18 11 63 129 192 137 50 103 101 108 142 > 32 1 -0.18 10 -0.34 13 0.18 14 0.18 15 -0.14 16 0.05 17 0.44 18 0.57 19 0.29 2 -0.08 20 0.55 21 0.1 22 0.3 23 0.53 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 3 -0.29 37 0.37 4 -0.28 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.49 8 -0.87 9 -0.34 > 8.8 > 8 1 5 acceptor 1 7 donor 1 8 cation 1 8 donor 5 2 6 15 16 17 rings 5 4 9 10 22 23 rings 6 11 12 13 14 15 16 rings 6 21 24 25 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0009DBEE00000001 > 47.426 > 40.665 > 1100329 8 18267306439485449329 11513181 2 18054507173525028974 12156800 1 17407732424907062687 12422481 6 17830425617510962808 12788726 201 18121773929154630594 13402501 40 18335697234831797134 13533116 47 18339919446141042581 13615921 28 18339635655596769693 14178342 30 16752097837537239194 14363568 33 18194418903020205794 14647877 51 18337951311262622032 14931854 50 18116704128373540087 15927050 60 17982444108067699628 15968369 26 18265591330221888476 19311894 1 15962015097320067559 1979834 28 17324099499270916043 20775438 99 17620156139176276623 21141583 151 18264482897403160759 21344244 246 17979058716420109823 23559900 14 18338786901218413149 238918 7 17832136504505127824 3027735 51 17260448788218599159 373842 8 18337662105956806088 4403749 210 17185573158505711153 463206 1 18337958874505312592 469060 322 16010754566393167795 5047190 48 16535952070583812612 5171179 24 18339637948871901987 6433294 58 18337388369640860836 9896288 288 17189547369064095856 9980921 221 17977976509405415454 > 549.15 9.9 6.73 1.34 2.95 7.5 0.05 -9.67 -2.55 4.08 2.57 -0.89 0.02 2.11 > 1141.781 > 316.1 > 2 5 10 $$$$