445995 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 15 15 8 8 8 8 8 8 8 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 2 2 2 2 3 5 7 8 10 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 3 4 5 6 4 7 8 9 17 37 38 39 11 12 20 21 13 22 23 14 15 16 24 17 25 26 27 28 18 19 29 30 31 32 33 34 35 36 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 10 15 14 25 17 2 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 2.8634 2.3461 1.2776 3.0624 3.1117 3.7387 2.8534 3.1609 0.8576 -3.2781 -4.0705 -1.8174 -3.5179 -0.7833 -1.5588 -3.1385 0.6786 -2.6127 -3.1732 -3.7417 -3.3645 -4.1333 -5.1023 -3.4467 -1.0186 -2.359 -1.5349 -0.636 1.1331 0.9063 -1.5896 -2.5947 -3.2399 -3.8004 -3.5675 -2.1622 3.1862 2.482 2.8571 0.9472 -1.4485 1.2571 -0.0474 -0.0158 2.1664 -2.4387 -1.954 -1.3655 1.9242 0.6197 1.7137 -0.2657 2.1239 1.0179 -1.5542 1.9828 -2.2808 -2.3824 2.5343 2.509 0.1137 0.8758 0.2158 2.6345 1.2464 -0.0667 1.3353 2.9782 1.4709 -2.6265 -1.6478 -3.1504 -3.267 -1.8554 -2.7189 0.3875 -3.3452 -2.7619 0.7991 -0.8277 0.8278 -0.4598 2.0752 0.7641 0.3446 -2.1289 -0.9954 -0.3759 -0.219 -0.7156 0.8635 0.0445 -2.0276 0.7706 -0.2374 1.9799 -0.4821 -1.1612 0.5495 -1.1854 0.0526 1.8386 0.9775 -2.7411 -1.8882 -2.5184 -0.2795 -1.1725 1.7984 2.8734 2.202 -0.3284 -1.3522 -0.7359 2.9662 0.3944 -2.5951 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006CE2B00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -30.1492 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.738 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18130213960867040353 10616163 171 18337107989959873449 11488393 25 18200330865937915190 117890 22 18411704304822305937 12596602 18 15554151675196112481 12633257 1 18408600344937575121 12670545 47 18341333297239218311 13533116 47 17775284950627326705 13911882 115 18269568276536887360 14081887 123 18408600357685157531 14251705 54 18338241577852758209 14251740 79 17614309678862482310 14251745 187 18335703870671898443 15635459 17 18342459201356651447 17834074 16 18410577275312918101 1813 80 17531536472676140077 20397935 3 17678476344140167339 20603629 256 16773220800500429210 20645477 70 17987784212146676860 20693207 138 18338242548510300756 23557571 272 18334861635948441873 23559900 14 18262243213818409292 49207404 50 18343295989898331952 568465 68 18130502054245708585 8809292 202 18264775354774387919 9709674 26 18412821361386614237 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 357.62 7.89 3.25 1.74 0.75 0.77 0.14 1.68 -1.18 -0.62 0.04 0.73 0.68 2.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 655.238 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 109 219 69 63 17 108 91 77 114 137 45 208 13 232 104 28 231 221 188 158 8 66 169 187 130 60 30 139 149 121 214 6 152 120 18 165 83 224 220 172 22 41 61 155 148 47 43 210 7 143 144 4 116 12 98 205 226 20 200 76 97 82 88 199 218 240 87 128 95 170 233 196 56 167 174 195 73 90 1 93 54 138 125 52 189 122 180 182 81 118 27 230 123 19 37 59 154 181 184 141 194 33 140 100 29 51 42 129 119 94 92 10 225 11 67 127 145 164 44 16 228 110 216 25 55 71 96 179 131 46 80 175 207 32 163 86 222 74 209 75 237 211 186 79 57 21 113 213 217 49 136 239 106 159 192 5 72 191 70 38 147 111 14 236 36 102 48 177 101 178 206 99 112 151 193 234 58 204 173 176 150 185 153 24 190 160 166 201 156 215 68 183 78 40 26 229 15 105 171 126 50 23 168 115 223 134 107 197 161 212 146 62 2 117 103 9 202 64 162 65 133 227 39 235 35 238 124 53 31 157 198 203 84 34 135 132 85 89 142 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 1.51 10 0.14 11 0.14 12 -0.28 13 -0.29 14 -0.29 15 0.14 16 -0.28 17 0.42 18 0.14 19 0.14 2 1.51 24 0.15 25 0.15 3 -0.55 37 0.5 38 0.5 39 0.5 4 -0.54 5 -0.77 6 -0.7 7 -0.77 8 -0.77 9 -0.7 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 15 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 16 18 19 hydrophobe 4 10 11 12 13 hydrophobe 4 2 7 8 9 anion 19 0 0 0 1 1 0 0 1 1