442393 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 2 3 5 10 4 8 16 7 17 18 6 19 20 9 21 22 7 12 23 24 25 11 13 11 26 27 28 29 30 31 32 14 15 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 3 5 10 1 1 2 1 4 8 16 1 1 6 4 7 12 23 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 -0.9861 -0.652 0.1072 0.766 -2.3539 1.8284 1.5272 -1.7844 -3.4857 -1.0642 -3.1207 3.1929 -1.6667 4.1722 3.5199 -0.6303 -0.0776 0.0514 0.812 0.9801 -2.2586 -2.6381 1.7957 2.2389 1.6625 -4.3857 -3.7455 -1.3184 -1.8229 -0.1178 -3.0689 -3.922 -0.7221 -2.5264 3.7945 4.3339 5.1456 4.513 2.8163 -0.9941 0.4296 -1.9856 0.8808 -1.4492 -0.1252 -1.5442 1.3975 -0.4467 -1.0266 0.9652 0.315 2.5353 0.6133 0.435 0.3618 -2.9826 -2.0978 1.0279 1.8584 -1.5914 -2.4248 -0.149 -2.2497 -1.6301 -0.7782 -0.4352 -2.0332 -0.3442 -0.7501 0.9925 1.6545 2.8661 3.1721 1.4185 -0.2761 0.9279 0.7551 0.2204 -0.1411 0.4049 0.332 -0.0015 0.442 0.4663 -0.0289 0.0903 0.1911 -1.6879 0.6485 0.0316 -0.6116 1.1278 -1.2637 1.5047 -0.0875 1.4232 -1.0871 0.4524 1.527 0.0281 1.565 0.4195 -1.1131 0.7224 -0.8739 -2.0399 -2.0823 -2.1606 1.7443 0.3566 -1.0264 -0.7937 1.7664 1.7456 0.7366 -1.5625 -2.0605 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C01900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.002 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.163 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18339359647976295456 10922523 26 18272939301920526574 11132069 177 18413110575730524241 11206711 2 18411978078732855021 11715629 250 18273209798892165590 12186901 62 18340221703794533732 12932764 1 17989201560286714458 13024252 1 17894623781973521903 13140716 1 18121500412472472097 13214271 11 18339639044183605499 13221675 6 18411138047543697626 13380535 21 18340780225436316306 13380535 76 18409729547368475235 13538477 17 17968661635128879226 13581323 91 18408319995284350560 14614273 12 18335693910526830669 15219456 202 17847066571235558670 15309172 13 17775573017904102431 15536298 74 18271246015354076082 15775835 57 18343587308786889977 16945 1 18409450288863557243 18186145 218 17988368078928069112 18981168 100 17897440597313930454 19786989 88 16773798112782193150 200 152 13406790051490717497 20510252 161 18343302569677538032 20511035 2 17692791719229884323 20525323 117 18411408518851171122 20645477 56 18060415854865781296 20871998 184 18272373096207743463 21296965 12 18341892927151186685 21486144 27 17203608220270600312 21501502 16 18266459806741257987 21524375 3 18412544280156146626 22802520 49 18058744498254417678 2306618 200 17458887301999522428 2334 1 17762056940222159225 23402539 116 18268134517284489870 23463225 33 18261109634763359138 23557571 272 18199207203034034591 23559900 14 18264773164494502390 2748010 2 18194405489473096647 296302 2 16008754636135345559 43471831 8 18334856095430496403 474 4 16735811218994182612 528886 8 18410007762496468451 53812653 166 18272928328099724328 53812653 8 18334299794418160710 57177213 63 18187934940832167954 69090 78 17632573872479092566 7364860 26 18126848192628911954 77492 1 17603868935703782580 81228 2 18054498377263064586 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 308.69 6.1 2.06 1.1 4.02 0.29 -0.34 1.42 0.91 -1.18 -0.17 0.38 -0.04 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 629.057 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 178.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 11 0.14 12 -0.28 13 -0.3 14 0.14 15 -0.3 2 0.14 33 0.15 34 0.15 38 0.15 39 0.15 6 0.14 8 -0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 6 1 2 3 4 6 7 rings 6 1 2 5 8 9 11 rings 15 3 3 0 0 0 0 0 1 1