62852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 11 13 7 34 8 35 9 38 12 43 8 9 21 10 22 11 23 12 24 25 26 27 14 28 29 15 30 31 16 32 33 17 36 37 18 39 40 19 41 42 20 44 45 46 47 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 3 8 9 21 1 1 8 4 7 10 22 1 1 9 5 11 7 23 2 1 10 1 8 12 24 1 1 11 1 2 9 25 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 -2.2197 -0.5604 -5.1975 -5.8116 -2.4769 -2.6495 -4.258 -4.5845 -2.8405 -3.4722 -1.8269 -3.7188 0.5071 1.8248 3.0197 4.3404 5.5729 6.8893 8.0775 9.3849 -4.398 -4.7262 -2.796 -3.3908 -1.7478 -4.6554 -3.7416 0.4901 0.396 1.8169 1.9107 3.0098 2.9409 -5.0856 -5.6923 4.3362 4.4192 -2.5098 5.4694 5.6041 7.0245 6.8456 -2.8248 7.9338 8.1408 9.5752 9.3657 10.2207 -0.8079 0.8324 2.0192 -0.6938 2.7521 -3.4908 1.1415 -0.2869 1.5364 -1.2506 0.4609 -2.6612 0.173 0.627 -0.058 0.4361 -0.2358 0.2036 -0.5506 -0.1465 1.2618 -0.3169 1.7315 -1.3063 0.4068 -3.0754 -2.671 0.4261 -0.9121 0.4188 1.7168 0.1396 -1.144 1.948 -0.6837 0.2548 1.5216 2.6001 -1.3235 -0.0198 1.2828 0.0199 -4.3815 -1.6305 -0.3506 0.9238 -0.3659 -0.696 -0.3254 -0.3507 -0.4061 0.3801 0.4553 0.0907 0.2165 -0.2196 -0.1981 0.2002 0.1926 -0.3255 0.3159 -0.2963 0.3655 -0.2289 0.3832 -0.2616 0.3374 -0.3252 1.2971 -1.3069 -1.2762 1.2944 1.2876 0.0597 -1.4203 1.3826 0.2075 -1.3734 -0.2019 1.4441 0.2342 -1.3694 1.3451 -1.3111 -0.0906 1.4152 0.2823 1.4583 -0.122 -1.3419 -0.2578 0.2156 1.4133 -0.1966 -1.3975 0.1191 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F58400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.4741 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.12 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18186520999935155562 10411042 1 18122625231019025975 11315181 36 18333452044914680016 11524674 6 17418372506324865990 12091667 2 17022903432795840260 12236239 1 17967533463163380804 13288520 33 18410855477323998149 13533116 47 16805593726343206584 13885169 127 18411982430394627104 14251764 18 18040434378931188960 14251764 46 18410855455838482253 14933364 13 18341894096110577128 15716309 27 18202563999712799766 17093844 174 18410853270011469200 17844677 252 18341618139887435952 18927931 339 18412829118113264823 21150785 3 15213019367190689386 21267235 1 18334579083572951003 220451 1 18040992926374417938 2297311 6 18343304768669177177 23035841 295 18409449193889593898 23081809 10 17821731629278570436 23402539 116 18335698355796844108 23559900 14 18343012311492869352 335352 9 18410287004876357197 397830 11 17702651315797173370 4073 2 18187650254174793418 4214541 1 18410573989446743253 4325135 7 18260267447843530206 559249 180 18333448738000442951 58260988 114 16516268335024920593 67123 10 18410293619827261892 67856867 119 18262241135540255724 7062679 117 18409448102814997762 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 376.37 22.18 2.34 0.68 57.73 1.3 0 2.49 0.63 -5.6 0.02 0.13 -0.02 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 724.22 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 148 233 202 72 134 31 30 185 153 63 41 92 155 121 24 209 140 18 230 89 229 149 186 99 172 137 119 70 32 88 199 146 161 170 102 212 43 17 60 126 115 110 117 167 120 90 28 3 10 203 189 164 106 103 114 130 14 64 98 8 79 231 22 13 71 206 214 47 195 218 35 69 5 224 142 123 166 42 6 154 27 141 125 183 234 52 207 19 49 157 196 53 150 188 205 80 232 4 108 169 158 83 198 33 84 162 54 21 116 163 66 40 227 9 171 156 136 151 225 11 178 127 173 38 78 210 100 94 118 86 45 111 105 211 217 75 34 184 82 131 213 200 135 65 25 175 179 159 181 87 236 144 190 55 12 220 44 176 113 61 128 165 15 48 97 174 68 74 96 208 193 215 107 36 7 223 197 177 101 139 180 85 46 143 51 219 187 182 77 112 93 138 124 109 26 76 192 104 50 228 129 226 81 168 145 2 56 91 122 59 29 201 133 235 57 23 95 58 222 62 204 160 132 37 39 67 73 152 191 194 20 216 147 16 221 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 17 1 -0.56 10 0.28 11 0.56 12 0.28 13 0.28 2 -0.56 3 -0.68 34 0.4 35 0.4 38 0.4 4 -0.68 43 0.4 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 14 15 16 hydrophobe 3 17 18 19 hydrophobe 6 1 7 8 9 10 11 rings 20 5 5 0 0 0 0 0 1 1