472202 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 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 9 12 11 29 13 33 17 35 9 14 16 15 16 14 19 30 18 19 10 20 11 21 22 12 23 13 24 25 26 15 17 27 18 28 31 32 34 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 9 1 5 10 20 3 1 11 2 10 12 23 1 1 12 1 11 13 24 1 1 17 4 15 18 28 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 2.3449 2.6245 4.8795 -3.9983 0.0881 -1.2173 -1.5121 -3.9544 1.3213 1.8649 3.0534 3.522 4.5091 -1.1971 -1.9893 0.025 -3.4719 -4.0913 -2.8009 1.1057 2.2117 1.12 3.8234 3.9456 4.076 5.4143 0.9037 -3.797 3.4036 -0.7719 -5.1692 -3.7007 4.0669 -2.7877 -3.6446 -0.244 1.993 -1.304 1.295 0.1554 1.8011 -1.4437 -1.5613 -0.5663 -0.2598 0.6365 0.1992 -0.9604 -0.2604 0.766 1.4019 0.8073 -0.5613 -1.8943 -1.6339 -1.1948 0.1873 0.5676 1.0247 -1.8524 -0.6832 1.9742 1.5017 2.5352 -2.0213 -0.4199 -0.9737 -1.541 -2.7153 2.1909 -0.8491 1.1634 -1.4247 0.7417 -0.2181 -0.9558 0.5263 0.2758 0.1068 1.4997 1.2301 -0.149 -0.0994 -0.0302 -0.4854 -0.7813 -0.4904 -0.7924 0.7321 -0.0054 1.9559 2.1659 2.0041 -0.7318 0.3644 0.4486 -1.0453 -1.275 0.9519 0.9176 -0.9388 -1.7314 -1.9036 1.4688 0.8778 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0007348A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.0835 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.017 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18410569570025525046 10498660 4 17967525779239931268 11132069 177 18187354441842705321 11552529 35 16986308550292029599 11615757 297 16271926051357786595 12236239 1 16660640739722474450 12507557 5 15339112442431427371 12507560 40 18202280342038309969 12553582 1 17821444664531951677 13296908 3 18410571829077888042 13538477 17 17530960285021348626 13675066 3 16200424746090188250 14289901 80 17632005455332912129 15219456 202 18272646887509073520 15375462 189 17385721396178119441 15415430 112 17894915148027962563 15536298 74 18262798591755400636 16752209 62 17749656407856200381 16945 1 18040990726887120389 17804303 29 18409450279972903292 18175812 5 18343299283969183260 18186145 218 18340758265474364161 19862831 5 16950004729452823158 200 152 17060334111065751879 20281475 54 18040991834661505195 20645477 70 17632292359459606150 20681677 155 18040439862586476712 21267235 1 18186529821297133499 23175994 123 17703793578954439344 23402539 116 18260260815802030790 23532345 42 18187354484570890689 23557571 272 18335979882598025088 23559900 14 18407757045404789004 3286 77 17988925587126017906 474 4 15937268848922400012 5104073 3 18410853274111297248 6049 1 18342452656032350576 7495541 125 18342175583766065004 77492 1 16660355970178722234 9709674 26 18266174113980120507 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.61 8.95 1.77 1.18 2.36 0.06 0.13 -2.28 -1.05 -0.9 0.12 0.89 0.06 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 743.713 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 190 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 25 15 42 37 34 21 16 41 11 10 1 29 33 8 39 19 22 28 6 26 12 9 40 27 13 7 32 38 35 24 14 20 3 17 23 5 36 4 31 30 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.56 11 0.28 12 0.28 13 0.28 14 -0.07 15 0.05 16 0.04 17 0.46 18 0.25 19 0.44 2 -0.68 27 0.15 29 0.4 3 -0.68 30 0.4 33 0.4 34 0.06 35 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.53 8 -0.7 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 donor 3 5 6 16 cation 3 7 8 19 cation 5 1 9 10 11 12 rings 5 5 6 14 15 16 rings 7 7 8 14 15 17 18 19 rings 19 4 3 1 0 0 0 0 1 2