445141 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 49 15 8 8 8 8 8 8 8 8 8 8 7 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 2 2 3 4 4 5 6 8 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 16 18 18 18 19 19 19 20 20 21 21 21 22 23 23 23 25 25 25 3 5 6 7 13 17 14 15 22 19 45 17 22 24 49 24 20 43 44 14 15 26 27 28 29 30 17 18 31 32 21 33 34 20 35 36 24 37 38 39 40 23 25 41 42 46 47 48 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 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 13 2 14 15 26 3 1 20 12 19 24 37 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 49 -1.2434 0.9628 -0.0672 3.6211 -2.6148 -1.2648 -1.065 -0.0108 5.1278 -3.6295 -4.3064 -4.772 1.3096 0.167 2.6003 0.0091 0.3003 -0.756 -2.8984 -4.242 -1.0146 4.8495 5.812 -4.08 7.2055 1.4958 -0.7512 0.407 2.4688 2.9027 0.9645 -0.5813 -0.19 -1.7123 -2.0911 -2.9339 -4.9696 -0.0745 -1.6089 -1.5645 5.4263 5.8603 -4.9049 -5.6968 -0.5949 7.6192 7.1909 7.8787 -3.511 -2.9429 0.7538 -1.8406 0.0785 -2.1204 -3.2755 -4.1491 2.0365 -1.5369 -0.2913 1.6634 0.4823 -0.2378 -1.2415 -0.9083 2.7888 1.8459 4.0273 -0.962 -0.3833 4.9829 -0.3758 0.7869 0.4654 0.3535 0.2303 -0.7394 -2.0251 -1.3673 -1.6764 3.0873 2.2472 4.5492 3.7303 -0.2312 -1.2626 -1.1734 5.3258 4.5008 5.8614 1.5172 1.25 -0.0582 0.8185 -3.8928 -0.3765 -0.1095 1.2155 0.2395 -0.3646 -0.0505 -0.2443 0.3634 -0.1129 -1.9486 0.5123 1.6017 -0.3027 1.8371 0.8966 -1.4965 0.9218 1.026 0.4695 -0.7111 0.4341 -0.2513 -0.8789 -0.4443 -1.4047 -0.0365 -0.0988 0.8022 -0.519 1.8966 1.3453 1.7522 -0.5177 1.1908 -1.1572 -1.4588 0.5296 0.1961 -0.7591 -1.9319 -0.2263 -1.8485 -2.1874 -1.0531 -0.8179 0.8924 -2.3505 -1.2293 -2.3121 0.1847 -1.5113 -0.5534 2.6534 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006CAD500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.6159 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.892 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18053397500357947859 10940486 97 18126566962443965934 11014199 57 18051127300397898899 12788726 201 18261104154685945504 14251757 5 18409445916708331726 14790565 3 18339367366053989288 14840074 17 18337119972808035201 15575132 122 18261957319257573548 19958102 18 18270687455184305470 20600515 1 18271260403183197252 21285901 2 18131634443937715614 23402539 116 18343584031990619626 484989 97 18122332739577899455 59755656 520 16805605893658729402 7226269 152 18260267460533110248 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 454.66 11.43 5.1 1.32 18.8 3.88 -0.02 -0.66 -1.35 -3.84 -2.02 -1.23 0.04 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 866.612 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 74 50 139 171 186 119 100 106 101 196 155 79 34 48 64 137 108 191 157 141 68 90 134 36 94 111 2 159 65 73 153 75 185 35 37 174 14 183 24 4 98 161 143 43 102 22 117 7 113 25 182 132 123 169 44 146 57 176 27 33 89 168 165 172 63 78 115 86 71 82 189 66 54 178 46 179 62 120 93 122 121 45 110 51 16 188 17 164 59 144 32 193 140 126 147 127 13 197 84 70 166 187 96 67 198 135 58 29 152 167 6 18 38 21 42 9 148 175 56 20 200 114 47 39 60 128 105 11 116 103 130 19 131 150 87 77 55 125 88 81 5 83 31 69 129 49 30 124 149 142 190 26 156 138 184 76 195 23 15 118 112 180 72 154 107 99 181 194 80 85 41 158 91 53 109 3 12 199 92 133 8 163 52 95 97 192 160 177 162 151 104 61 40 173 28 10 145 170 136 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 1.51 10 -0.65 11 -0.57 12 -0.99 13 0.28 14 0.28 15 0.28 16 0.06 17 0.66 19 0.28 2 -0.43 20 0.33 22 0.66 23 0.06 24 0.66 3 -0.55 4 -0.43 43 0.36 44 0.36 45 0.5 49 0.5 5 -0.55 6 -0.77 7 -0.7 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 acceptor 1 11 acceptor 1 12 cation 1 12 donor 1 21 hydrophobe 1 25 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 24 anion 25 2 1 1 0 0 0 0 1 1