25251402 -OEChem-04192411193D 47 50 0 0 0 0 0 0 0999 V2000 -1.7457 3.9669 1.8465 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6494 0.8768 0.9901 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6755 -1.0596 -1.0987 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9436 1.9539 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.4495 -1.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8263 0.7207 2.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0612 1.1999 1.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 -0.2258 1.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0574 2.1582 -0.5914 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 2.3828 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 2.1034 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8934 1.3382 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 1.4779 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4746 3.1480 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9079 3.0082 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 -0.6618 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6298 2.5305 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 -2.2427 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 -1.6048 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 0.1655 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 1.5017 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 -1.4813 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5608 -1.0566 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -3.6350 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 -2.3905 2.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3324 -2.6958 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 -2.2711 -1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 -4.3893 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 -3.7772 1.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3568 -3.0907 -1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 -0.2923 -2.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9336 1.8925 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 0.9225 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0092 3.8531 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 3.5398 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -1.1933 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4336 -0.4307 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 -4.1198 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3046 -1.9224 2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 -3.3321 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2674 -2.5776 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 -5.4685 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 -4.3799 2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 -4.0355 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 -0.9518 -3.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 -0.9376 -2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 0.3608 -3.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 16 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 8 19 1 0 0 0 0 8 20 2 0 0 0 0 9 32 3 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 25 2 0 0 0 0 20 21 1 0 0 0 0 21 32 1 0 0 0 0 22 26 1 0 0 0 0 22 36 1 0 0 0 0 23 27 2 0 0 0 0 23 37 1 0 0 0 0 24 28 1 0 0 0 0 24 38 1 0 0 0 0 25 29 1 0 0 0 0 25 39 1 0 0 0 0 26 30 2 0 0 0 0 26 40 1 0 0 0 0 27 30 1 0 0 0 0 27 41 1 0 0 0 0 28 29 2 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 M END > 25251402 > 0.8 > 5 87 93 128 124 90 69 135 100 191 112 7 111 13 183 101 32 67 71 152 107 49 185 47 161 154 38 146 207 19 79 153 84 33 160 97 118 198 173 163 106 172 18 151 34 109 76 186 143 194 150 22 105 182 28 99 102 52 147 144 155 53 174 131 57 184 43 138 190 23 159 130 187 65 205 4 117 168 202 140 20 103 165 110 25 80 16 62 204 179 149 56 113 208 193 141 169 148 78 125 158 181 60 68 180 175 120 17 189 42 81 177 50 206 134 157 129 126 44 30 41 108 114 54 104 85 167 11 142 63 192 171 92 170 199 115 96 48 201 82 133 83 145 91 46 136 195 89 35 58 86 156 66 26 51 121 64 196 132 137 73 39 15 123 188 162 197 127 200 55 164 94 139 40 77 14 59 178 122 61 70 72 29 12 3 31 88 45 24 203 75 119 176 166 74 95 2 27 10 116 6 21 8 37 9 98 36 1 > 44 1 -0.18 10 0.03 11 0.08 12 0.08 13 -0.15 14 -0.15 15 0.18 16 -0.01 17 -0.18 18 0.04 19 0.23 2 1.49 20 0.33 21 0.11 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.08 30 -0.15 31 0.28 32 0.49 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.27 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.36 6 -0.65 7 -0.65 8 -0.57 9 -0.56 > 6 > 9 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 3 8 18 19 20 rings 6 10 11 12 13 14 15 rings 6 16 22 23 26 27 30 rings 6 18 19 24 25 28 29 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 01814E4A00000005 > 89.5898 > 45.763 > 10032420 55 18265887132771141744 11421498 54 18272089435066428960 11513181 2 18272939305773103815 11578080 2 17677036941595896084 12633257 1 17473833822539051145 12788726 201 18201716228613306145 13122387 1 18337103484407557979 13761468 95 16601261335155797070 14117953 113 17329983604376388165 14725015 67 17322950517656430410 14787075 74 18267308818865767412 17809404 112 17831259905906337994 20028762 73 18412821422233516230 20764821 26 18264193730367090630 20775530 9 17898568679106766290 21703447 108 17628057208474220505 35225 105 17203039669532008641 392239 28 18410008824038919842 463206 1 18195249042815076419 5265222 85 15600597907504320866 66674814 147 17973436899684842870 7097593 13 18411420574914197869 9896288 288 18131354077527134656 > 634.67 9.36 5.74 1.89 0.53 2.06 0.03 0.58 1.09 1.99 -1.92 -0.75 0.38 -3.19 > 1360.725 > 351.3 > 2 5 10 $$$$