53383363 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 50 51 52 53 54 55 56 57 58 59 60 61 62 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 13 14 14 14 15 16 16 16 17 18 18 18 19 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 31 31 32 33 34 34 35 10 12 8 9 10 12 14 41 13 15 17 21 45 32 33 11 12 36 15 19 13 25 26 17 16 37 38 24 18 39 40 20 23 42 43 27 44 22 46 22 29 30 31 47 48 28 49 32 50 33 51 28 52 53 34 54 35 55 56 57 58 59 60 35 61 62 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 8 3 11 12 36 3 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 50 51 52 53 54 55 56 57 58 59 60 61 62 1.0804 -1.7525 -0.699 -3.648 1.1202 3.5561 0.2893 -1.641 -1.1485 0.6206 -0.964 -2.3302 1.5473 -4.511 -0.2251 -5.2709 2.9885 -6.1544 -2.4792 3.982 4.9071 5.2021 -6.9454 -0.6411 -0.2563 -1.0458 -2.8821 -1.9633 5.8806 6.5331 -7.8002 0.3467 -0.4074 7.194 7.5174 -2.3816 -3.9058 -5.2043 -5.889 -4.5628 -4.0354 -6.8492 -5.5409 -3.2504 3.0654 3.8553 -6.2572 -7.5908 0.0713 -0.1768 -1.5732 -3.9157 -2.2742 5.6296 6.7992 -8.3587 -7.1796 -8.5203 0.9091 -0.4399 7.9744 8.5458 1.1369 0.7709 -0.1628 1.4462 -2.3197 0.2558 4.6632 0.9504 -1.4732 0.0674 2.2531 1.0237 -1.1296 1.6419 -2.5229 0.3689 -0.9499 -0.0912 -1.75 -1.9016 0.1027 -1.2499 -1.3464 -3.8298 2.3689 3.341 -3.0548 -4.0958 1.0483 -1.6822 -1.8262 3.5843 4.513 0.5965 -0.7474 0.8047 1.9621 2.4524 0.556 -0.4276 1.6443 0.7113 -0.3058 -0.9892 1.1368 -2.9558 -2.1478 -1.141 -4.6509 1.5447 3.3319 -3.2566 -5.1118 2.0946 -2.7266 -2.7232 -2.0741 -1.0585 3.7267 5.3905 1.3054 -1.075 0.2495 1.8727 -0.5134 0.7125 -0.4543 0.4284 -1.5558 -0.5399 -0.8326 -0.1331 -0.8967 0.8174 -0.1766 1.855 -0.7761 2.2077 0.1147 1.0482 -1.1861 0.1263 0.6445 0.4604 1.4156 -1.0688 -2.0881 -0.0346 -1.476 -1.4164 0.9858 0.6243 0.2533 -2.3686 -0.407 1.1426 0.9651 -1.3332 2.7099 1.607 3.0937 2.4674 -0.2053 0.7718 0.1652 -1.2293 0.4933 -0.0816 1.7086 2.2775 -1.0294 -2.7888 0.9108 -1.7421 -1.6403 1.1242 0.4891 0.5386 -0.6138 -0.0472 -3.2855 0.2304 1.4073 1.0926 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E90C300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.558 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.093 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18130786694660464424 10290309 65 18197492914652194822 10930396 42 18114728422090230288 1100329 8 18197218255619654615 11445158 3 18261681480026444581 12202916 173 18261397724580881235 12788726 201 18116688817089403426 140371 6 17978503466841590974 14068700 675 17843664785249108903 14400156 266 18128542746131334311 14955137 171 18334582381897012937 15324884 4 17905916694425406095 15849732 13 18410293627425530139 17980427 23 17988641956091763869 18393751 57 18340210682744960810 21236236 1 18202273728221586942 22440779 20 13539602320374160269 24771293 8 18272378559706954273 25019877 29 17703793613113997847 255183 313 18272369754502082671 376196 1 16816837121015192372 392239 28 17632868507995384035 4403749 210 18271239435627553457 469060 322 18333723632971484430 50009960 94 17679612149154505083 504579 68 9150881837581401314 56633871 153 18410289237922039464 7399639 24 18050575044938996183 9981440 41 17689409617516349600 9982175 49 18338520867081349663 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 683.64 16.07 5.21 1.83 8.34 2.82 -0.15 -7.68 12.69 -2.82 -3.88 -1.75 0.86 -1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1502.743 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364.2 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 173 96 152 56 99 193 151 159 39 141 45 84 48 158 160 54 83 129 100 162 65 70 44 140 169 180 73 185 68 177 24 183 58 19 196 137 170 34 184 149 107 71 16 82 191 124 51 62 114 18 210 195 92 166 91 42 165 208 49 15 76 94 174 178 109 207 52 64 132 104 203 36 192 197 88 155 7 115 206 30 136 69 105 95 60 117 131 209 163 89 194 43 138 179 110 118 53 38 144 50 181 200 61 75 205 37 116 93 72 189 28 21 67 80 10 103 77 40 142 188 25 130 35 150 14 23 74 145 190 11 133 122 63 98 97 143 59 108 128 168 139 126 33 112 41 121 135 153 20 87 167 81 86 164 2 161 101 111 32 186 120 47 46 211 90 5 66 147 202 176 175 12 102 6 187 125 13 212 201 26 106 199 78 55 148 123 3 127 4 31 22 85 8 27 146 119 182 29 134 156 198 157 154 171 113 57 17 172 79 9 204 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.57 10 0.63 11 -0.14 12 0.57 13 0.53 14 0.3 15 0.18 17 -0.24 19 -0.15 2 -0.57 20 -0.15 21 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 -0.15 32 0.16 33 0.16 34 -0.15 35 -0.15 4 -0.73 41 0.37 44 0.15 45 0.27 46 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 59 0.15 6 0.03 60 0.15 61 0.15 62 0.15 7 -0.62 8 0.5 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 31 hydrophobe 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 5 6 17 20 21 22 rings 6 21 22 29 30 34 35 rings 6 3 5 9 10 13 15 rings 6 7 11 25 26 32 33 rings 6 9 15 19 24 27 28 rings 35 1 0 1 0 0 0 0 1 12