55467439 -OEChem-04262418373D 50 52 0 0 0 0 0 0 0999 V2000 -5.4339 -1.8822 -1.7411 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 0.8001 1.4287 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 0.8258 1.8096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 -1.9295 0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9047 0.6664 -0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 -3.4988 -0.8121 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -2.9469 0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 -1.5571 0.5212 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 1.5551 -0.1408 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.9930 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 0.1908 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 -1.6270 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7582 0.7409 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6733 0.1071 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 -1.0770 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 -2.7310 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 -3.0077 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9535 -0.8300 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 0.4635 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 -2.0207 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0008 -1.0153 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3054 1.8748 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7226 0.0831 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 0.4566 3.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0353 3.1714 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 1.4181 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 1.3358 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 4.0114 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 2.2581 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0491 1.6023 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 3.5546 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -2.5446 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 1.6639 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 -1.0392 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 -3.1176 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -3.9372 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2639 -2.0090 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5426 -0.0373 -2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 3.5446 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 0.4127 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 0.7053 3.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 -0.6116 3.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 1.0225 3.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 2.2248 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 5.0208 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 1.9019 -2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0992 1.9028 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7660 1.1561 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4406 2.4919 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 4.2082 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 6 16 2 0 0 0 0 7 20 2 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 34 1 0 0 0 0 9 19 1 0 0 0 0 9 27 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 38 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 25 39 1 0 0 0 0 26 29 2 0 0 0 0 26 40 1 0 0 0 0 27 44 1 0 0 0 0 28 31 2 0 0 0 0 28 45 1 0 0 0 0 29 31 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 55467439 > 1 > 1 224 125 75 215 37 6 72 7 111 52 55 48 142 190 9 200 74 202 207 76 174 149 222 66 156 221 14 47 106 67 199 16 91 193 118 182 20 191 53 151 123 15 150 196 201 217 135 61 23 89 10 129 166 169 197 194 114 178 131 43 28 27 122 90 171 136 103 59 24 183 2 155 127 138 185 36 80 163 65 159 145 18 12 25 97 115 108 26 206 49 214 205 140 110 94 128 147 204 41 219 220 64 211 223 130 22 104 208 44 87 5 105 81 175 213 141 29 73 218 212 95 83 172 180 189 58 50 161 121 70 186 198 188 79 152 181 162 98 120 46 176 187 134 11 165 60 146 177 102 117 38 119 153 39 158 34 195 30 69 154 51 17 109 71 192 144 31 93 96 126 78 77 92 112 170 56 173 133 68 107 160 85 157 84 45 40 86 101 19 88 167 168 179 57 3 54 216 100 137 21 143 32 113 99 116 4 132 209 210 13 63 148 35 124 62 42 139 184 33 8 164 203 82 > 42 1 -0.18 10 0.12 11 0.08 12 -0.15 13 -0.15 14 0.08 15 0.18 16 0.57 17 0.34 18 0.09 19 0.41 2 -0.2 20 0.63 21 -0.15 22 0.1 23 -0.15 24 0.28 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 -0.15 32 0.15 33 0.15 34 0.37 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 50 0.15 6 -0.57 7 -0.57 8 -0.55 9 -0.62 > 10 > 9 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 6 10 11 12 13 14 15 rings 6 22 25 26 28 29 31 rings 6 9 18 19 21 23 27 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 034E5DAF00000001 > 110.3347 > 45.674 > 10708813 3 18342745130045493712 11513181 2 17486510203764947622 12011746 2 18341899588735101036 12107698 1 17824816755289241010 12156800 1 17249731427132584097 12166972 35 18130226081496422721 12788726 201 18041839502514180544 13402501 40 18335137574854687373 13782708 43 14045743698874154020 14068700 675 17988922292754467169 14117953 113 18126277545772284935 14840074 17 18337126582688597021 14931854 50 18272096019499122646 15183329 4 18411697652366714645 15210252 30 18114183103204236532 15420108 30 17483418330303276729 1601671 61 18334853943793785832 16067690 210 15358518767064411805 17349148 13 17632025246584533581 17492 54 18409738348109814746 20764821 26 18192423070055968644 21585483 110 18335414626395079949 23559900 14 17988357190922457377 350125 39 18263366889765791318 463206 1 18411140272626842411 513532 50 17988352763306825954 6443956 14 18410007728274107261 6669772 16 16769548650685884737 70251023 43 18046063761710891274 > 604.38 12.11 4.29 1.74 3.68 0.82 -0.86 -1.55 5.84 -0.92 0.53 0.75 0.44 -0.77 > 1272.024 > 342 > 2 5 10 $$$$