4104683 -OEChem-05181304423D 54 57 0 0 0 0 0 0 0999 V2000 10.2906 -0.2049 0.5334 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 1.3117 -0.1294 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8496 -2.4824 -0.4971 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8798 1.3110 -1.7085 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8183 2.3140 0.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 1.9666 1.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9196 1.9844 -1.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -1.7595 0.0107 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2491 -1.5057 -0.6921 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 -2.9501 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 -0.4605 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -2.7828 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 -0.3300 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 -1.9056 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1710 -0.7725 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 -1.4767 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 -0.1163 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 -0.2524 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -0.3145 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 -0.1932 1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4204 0.7294 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6223 0.8628 1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9563 1.3022 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7897 0.8939 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7654 2.3137 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5742 0.7485 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3108 0.7201 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9218 0.4188 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6585 0.3904 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4641 0.2398 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3323 -1.7441 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6575 -3.8474 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 -2.9915 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 -0.4863 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 0.3794 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2365 -3.6192 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 -2.7941 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 0.5952 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 -0.2622 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6930 -2.8444 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 -1.9933 1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 0.4738 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 0.3925 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.8077 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7073 -0.7816 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1317 -0.7558 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4346 -0.5584 2.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0466 1.3168 2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4268 3.2995 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7748 2.1356 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1684 0.8766 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6983 0.8250 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5356 0.3036 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0651 0.2529 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 16 2 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 M CHG 1 8 1 M END > 4104683 > 1.2 > 1 226 83 164 57 112 152 145 36 104 187 16 93 126 143 204 43 41 35 142 117 80 12 184 13 205 193 101 175 66 215 208 169 100 76 72 192 15 176 124 37 168 105 113 130 174 68 119 81 231 209 33 34 181 28 99 40 19 69 61 150 8 189 85 2 144 133 63 87 147 78 50 92 106 56 20 206 32 139 228 211 136 191 82 171 225 14 179 108 195 148 173 178 201 25 213 39 45 218 7 203 10 88 219 65 89 102 58 26 217 55 96 59 183 122 51 9 121 49 185 202 129 138 44 165 53 24 6 73 48 155 198 31 135 71 97 118 107 134 229 23 70 131 94 95 3 103 160 29 230 154 5 91 137 123 172 151 46 238 222 62 54 140 21 196 84 17 190 146 235 38 158 207 4 234 74 111 197 18 157 110 22 162 30 114 170 188 167 227 47 236 200 199 233 79 60 11 216 132 115 220 98 232 141 156 27 194 75 120 223 128 90 127 116 224 186 210 109 161 149 237 214 212 125 182 42 163 177 153 77 67 180 221 86 52 64 166 159 > 38 1 -0.11 10 0.5 11 0.5 12 0.3 13 0.3 14 0.65 15 -0.14 16 0.57 17 0.06 18 0.11 19 -0.15 2 1.2 20 -0.15 21 0.08 22 -0.15 23 0.08 24 -0.01 25 0.56 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.11 31 0.45 4 -0.36 46 0.15 47 0.15 48 0.15 5 -0.36 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.65 7 -0.65 8 -0.96 9 -0.66 > 8.8 > 12 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 5 4 5 21 23 25 rings 6 15 19 20 21 22 23 rings 6 24 26 27 28 29 30 rings 6 8 9 10 11 12 13 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 003EA1EB00000001 > 63.0175 > 61.071 > 10 15 17967817137521763825 10076449 9 8070025584004772590 10190108 129 16660359273678719908 10299344 5 16370723747309705704 10533779 1 18268430123796537249 10674148 151 17968092054315893000 11103572 155 13046758190327830945 11135926 11 18130796642184497451 11477941 20 15410895137799797057 12089408 11 18186800318975492166 12373685 5 15770056121461104014 12422481 6 17821729472677610973 12539747 164 18043528524352984255 12539747 363 13190340166978358831 12559415 193 18263359193063117062 12838862 33 18131342004241631864 1361 4 10015320017240938852 13673619 4 10881402049575070135 14117953 113 18411702079998254764 14123256 34 10665228155238277483 14150023 24 18411417302381908910 14428016 545 18334294271364446644 14444916 359 15502373422682788898 15142383 8 18342457063291061008 15289351 153 17989207006627162082 15350500 55 18335980879230800165 15979999 66 12463569569487978034 17686467 74 9655574098305774574 1818759 1 11891334232127262976 18335252 98 11963384138611762968 20105231 36 13839981110855046488 21057603 130 12612761211491514349 21150785 3 13901910015945228803 21196832 93 11023821799247448525 21267235 1 10665229254555077310 21403212 168 18343863312692950174 21647283 7 17895201047064075001 21774942 28 16988295183230148984 21792938 79 14691700227027561264 21792965 78 17917150473841600614 22288116 15 14692568840991574045 2260408 40 14996558443920788955 23424782 7 11241964889719476634 23522609 53 17241908655773669830 2748736 6 18413669128186287841 2838139 119 18200592613554835271 393628 179 18131624587025038865 397638 26 18409448111040792938 397638 5 17561075896270156482 4169191 19 18341333314698694523 4330586 98 14260769759850180165 5385378 56 18342179938969184254 54039377 194 8358254847939276905 6086070 43 17489580207870630963 636775 8 7853576859243683816 6371380 46 18272365412437586504 6394761 36 18343302574536649932 9962374 69 11098151006072887417 9995097 26 8502651515624537442 999808 66 11314025777643795697 > 587.87 32.11 2.53 1.44 27.77 1.06 -0.31 -17.83 -5.04 -3.87 0.52 -0.97 -0.39 0.92 > 1230.76 > 338.8 > 2 5 10 $$$$