39746699 -OEChem-04192400513D 44 47 0 0 0 0 0 0 0999 V2000 5.5101 3.6002 0.6871 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8820 -1.3321 0.8589 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 -1.3695 0.2964 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 -1.6727 -0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 0.0546 -1.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 -2.5815 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 -0.2116 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -2.8307 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 -0.4616 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 -1.1310 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8399 -1.9108 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 -0.2227 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9788 -0.9997 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4639 1.1118 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 -0.7162 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8633 0.0504 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4217 0.6675 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 1.9531 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 0.1251 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1920 1.4596 -0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9460 0.5527 1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0891 1.8284 -1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5889 1.7027 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1677 2.3339 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 -2.5054 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 -3.4515 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 0.6798 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 0.0170 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 -3.0585 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 -3.7160 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6037 0.4160 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 -0.5386 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -2.0765 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -0.7469 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 -2.9440 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 -1.8035 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8308 1.4960 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0959 -1.7540 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7170 -0.2590 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9108 2.1034 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2804 0.0652 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7682 2.3296 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4292 2.1080 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6799 3.2275 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 13 2 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 39746699 > 0.8 > 1 227 145 24 142 173 143 109 224 65 207 204 117 141 155 219 37 197 93 230 222 148 228 216 164 100 82 156 99 154 87 17 218 151 193 205 187 67 194 217 39 192 153 220 229 112 181 26 223 146 208 126 172 179 231 131 48 177 21 171 212 113 69 202 182 111 152 81 66 97 140 159 88 206 129 123 28 3 158 107 106 45 150 157 201 32 95 118 116 101 125 130 110 60 77 103 13 188 226 133 185 55 12 52 169 18 9 25 72 108 2 196 184 175 6 225 59 161 120 189 27 76 186 165 90 209 15 62 162 19 11 84 96 92 63 147 30 49 167 5 168 54 83 34 195 23 71 199 75 137 33 31 132 166 128 210 7 134 138 114 8 10 149 135 170 144 44 160 174 70 57 115 98 215 94 89 58 46 4 200 104 73 105 213 221 139 47 68 91 86 16 211 40 53 102 122 124 61 14 74 127 56 119 80 198 35 136 191 36 180 78 85 43 190 121 183 176 79 29 51 50 38 41 42 163 22 20 203 214 64 178 > 32 1 -0.18 10 0.41 11 0.45 12 -0.14 13 0.2 14 -0.15 15 -0.15 16 0.04 17 0.23 18 0.18 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.81 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 0.27 7 0.27 8 0.27 9 0.27 > 5.2 > 7 1 3 cation 1 4 cation 1 5 acceptor 5 2 5 13 16 17 rings 6 12 14 15 18 19 20 rings 6 16 17 21 22 23 24 rings 6 3 4 6 7 8 9 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 025E7C8B00000001 > 51.1765 > 35.596 > 10 15 18040721351138984473 10066227 112 18341895199025732480 10378564 45 17847064381218936630 10670039 82 16988567844896785225 11070050 100 16660353788820873888 11101153 10 18194396930294378871 11796584 16 13326565263791547070 11991303 11 17131545133054079935 12166972 35 11743832586302141491 12390115 104 18412548734153484911 12422481 6 17313377916105428916 12596602 18 17458626671037351625 12623949 98 11819540503890517408 12633257 1 15864077601912903751 13540713 5 18266996462700236606 13782708 43 11887660793727908165 13885169 86 18410296946982010949 13944108 23 18055636114073589825 13955234 65 18042396950962766194 14020679 6 17095809922423974664 14211702 104 8718556029411856824 14251740 57 8214155075081730200 14347332 77 9727631713680947155 146900 427 18259982656740506722 14790565 3 18409728495375501844 14840074 17 18334580131076031549 14848178 5 9511467727454359786 14933364 13 18408046208061638430 14951699 99 18186809037057535101 15183329 4 14764350418333862062 15188451 53 9367352509535116814 15338160 23 18261678185634274459 15510800 12 10663818619796861852 15519825 34 16226623995536385633 15575132 122 18341332185101670825 17492 89 8790345334671019008 17857418 61 8646766703172775121 18222031 100 10952054472506356474 19377110 9 14779270803928745086 19958102 18 12823295680587327125 2026 5 9943805569685040645 20281389 69 18408039606739089577 20398071 356 9151177579653244341 20567600 247 8574423219127253353 20691028 202 18413107268880571601 21033648 29 18338792424873202488 21315763 87 11241973689664504404 22061861 79 12247674972141262673 23559900 14 11239415096369225103 249057 25 18194371524930618950 25122255 55 10015864301382035909 2748736 6 18340473547702542576 2838139 119 18410565167604821607 293599 30 18410856572783589614 29717793 49 12103844557666911882 3014063 24 8214145144362818400 3472631 163 18343863329229105030 38570 142 18271815596293871343 4258327 124 18271799100468888261 5104073 3 17968365840831801482 5364581 5 17822583823261644181 559249 180 8646775495852070895 5718773 13 9150876271018733737 57724786 102 18199751332767727787 59682541 52 15984824796517724958 59755656 520 15985114041687250063 6328613 192 18273217516542721616 633830 44 18341601655739696070 636775 72 17908696573522900656 6438161 24 8646477502299160697 6697151 62 17176274129350643419 6898599 12 17987793154199781615 7970288 3 8790881887086045777 960060 61 15841277030010165566 > 484.68 19.59 3.19 1.19 1.45 0.96 0.02 17.06 -0.26 -1.67 -0.36 0.29 0.09 0.5 > 1023.186 > 274.1 > 2 5 10 $$$$