22810415 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 10 5 20 2 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 2.3422 2.6306 4.8737 -4.001 0.0878 -1.2174 -1.5126 -3.9544 1.321 1.8689 3.0578 3.5219 4.5076 -1.1975 -1.9895 0.0248 -3.4722 -4.0901 -2.8015 1.1041 2.2154 1.1265 3.8298 3.945 4.0625 5.4112 0.9036 -3.7963 3.4099 -0.773 -5.1679 -3.6976 5.505 -2.789 -3.6482 -0.2526 2.004 -1.3219 1.2952 0.1562 1.7995 -1.4423 -1.5621 -0.5639 -0.2443 0.6475 0.1959 -0.9647 -0.26 0.7648 1.4014 0.8051 -0.5646 -1.8934 -1.6324 -1.1751 0.2105 0.5853 1.0149 -1.8482 -0.6813 1.9736 1.4976 2.5429 -2.0185 -0.4242 -0.9787 -2.0584 -2.7128 2.1915 -0.8467 1.1426 -1.419 0.7368 -0.2133 -0.9569 0.5317 0.2772 0.1152 1.5035 1.2216 -0.1544 -0.0961 -0.0268 -0.4857 -0.7793 -0.4933 -0.7934 0.7362 0.0144 1.9682 2.1671 1.9941 -0.7466 0.3727 0.4525 -1.0434 -1.28 0.9234 0.926 -0.942 -1.7308 -1.3524 1.4749 0.8716 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015C0F2F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.031 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 18410569570036074542 10498660 4 17967525779239931268 11132069 177 18187354446137679113 11552529 35 16986309649803657359 11615757 297 16343702170413716139 12236239 1 16660359264756306810 12507557 5 15338830967454716715 12507560 40 18202280342038309969 12553582 1 17821444664531951677 13296908 3 18409726308931160578 13538477 17 17530960285021348634 13675066 3 16200424746095469498 14289901 80 17631723980350926729 15219456 202 18272646887514335280 15375462 189 17385438821673963241 15415430 112 17894915143738263531 15536298 74 18262798591765950132 16752209 62 17749374932868946749 16945 1 18040990726892388645 17804303 29 18409450279972903292 18175812 5 18343017808992472604 18186145 218 18341039740461624305 19862831 5 16877947135409620462 200 152 17132110230121707407 20281475 54 18040992934152001483 20645477 70 17704068478520829926 21267235 1 18186529821297133499 23175994 123 17703793578954439344 23402539 116 18260542290752354702 23532345 42 18187354484570890689 23557571 272 18336260258057839712 23559900 14 18407757045404789004 3286 77 17988925587120743146 474 4 15937268844627432716 5104073 3 18411133649581661376 6049 1 18342171181055639920 7495541 125 18342175583766065004 77492 1 16660357069690350002 9709674 26 18266174109685153211 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.61 8.95 1.78 1.18 2.34 0.06 0.12 -2.3 -1.04 -0.88 0.12 0.88 0.05 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 743.744 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 190.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 20 7 23 11 6 26 9 19 8 15 5 13 14 3 21 1 24 22 16 17 4 25 10 18 12 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 4 0 0 0 0 0 1 2