69223258 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 8 8 7 7 7 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 2 2 3 3 3 4 5 5 6 6 6 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 20 20 21 21 22 22 23 24 24 24 25 25 25 26 26 26 15 25 19 26 4 7 14 8 10 21 7 8 9 11 10 12 13 20 16 27 15 28 18 29 17 30 19 17 31 32 19 33 22 34 23 24 23 35 36 37 38 39 40 41 42 43 44 45 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 40 41 42 43 44 45 -3.3457 -4.48 3.1798 3.0056 -0.1126 0.9817 1.9522 1.6882 -0.4209 1.1382 1.9527 -1.2155 -0.9904 4.3859 -2.5796 3.1184 4.382 -2.3544 -3.1491 1.8802 -0.6422 1.3014 0.0165 -2.0231 -2.6865 -4.9828 1.018 -0.7207 -0.3842 5.2942 3.142 5.2967 -2.7276 2.8803 1.8499 -0.4457 -2.0253 -2.4126 -2.7 -3.4451 -2.2752 -1.9343 -6.056 -4.5362 -4.8765 -1.2668 -1.5054 -0.7695 0.5801 2.2125 -0.4614 -1.4292 0.7483 -0.7291 2.08 -2.8524 -0.8701 -0.8491 -1.4712 -1.131 -3.5172 -2.8134 -1.1103 -1.2511 3.127 3.4559 4.3912 4.5674 3.608 -1.1295 -1.6135 -3.3952 -0.7666 -0.7412 -0.888 -4.6015 -3.3878 -1.1905 2.9958 5.2374 5.5486 4.3068 2.6484 3.9795 -1.2666 -0.1228 -1.9116 -1.8171 -2.46 -0.6719 1.8459 -0.6798 0.058 0.0523 0.3841 -0.1468 -0.0631 -0.0705 -0.2803 -0.1114 -0.0747 0.8574 -1.548 0.1667 0.7276 0.0304 0.156 -1.6778 -0.5401 -0.6339 0.3531 -0.6486 -0.1475 0.8981 3.1033 -2.0103 -0.1675 1.8182 -2.4445 0.2574 0.0238 0.2382 -2.6929 -1.0343 -1.0515 -0.1541 1.7406 1.2542 0.1223 3.881 3.2357 3.2527 -1.9336 -2.543 -2.5597 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0420435A00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.8006 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17178867211185544285 10411042 1 18339072709843869710 1100329 8 18266176137163424821 11578080 2 17487307410182960034 12156800 1 17691082034910731193 12160290 23 17693401956910384696 12422481 6 17695659280431893273 12553582 1 18338531789051846970 12730499 353 17831859423681030399 12788726 201 17902221222305616322 13004483 165 18268692936105604998 13009979 54 17703520985812198475 13134695 92 18408885165414182326 13140716 1 18265896861562981912 13583140 156 18120374513146631655 138480 1 14449092517342174396 13911987 19 18189906494841835406 13965767 371 17558578870402358651 14790565 3 18048899668808975524 14866123 147 17472691430074433882 15042514 8 17978794510788607024 16087824 20 18051126987583335037 17138139 8 16973589068895550957 1813 80 18201168684702210526 18219364 16 17471016251448117657 19591789 44 16897364210087152966 19930381 70 18049159170647687955 20028762 73 16469781717261794191 20101258 96 18266188244817896954 21041028 32 18336559230514860746 21133665 82 15889687019285579566 22033318 11 18057072184725132587 23419403 2 17677907913771293584 23558518 356 17901946340694684738 23559900 14 18265882739336271399 238 59 17760346078939398663 23845131 108 17256256362955561347 3383291 50 16038014457344023239 474 4 17980757456634364301 513202 73 17980778042708974766 59025328 239 17913172508410745535 6004065 56 18194382597398200774 6443956 14 18409157831518502998 70251023 43 18337942485384767391 7164475 11 18266737983515485878 7471813 234 18271794761633995333 81228 2 18119512255300880560 9981440 41 17401469941925540097 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.39 7.26 5.84 1.62 0.24 8.62 0.85 -8.75 -0.76 0.94 -0.4 -2.67 -1.07 -1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1128.712 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 4 17 20 19 15 25 24 14 21 5 23 22 10 3 16 6 2 12 1 8 9 7 18 13 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.36 10 0.36 11 -0.11 12 -0.15 13 -0.15 14 -0.18 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.17 22 -0.15 23 -0.15 24 0.14 25 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 0.6 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.71 5 -0.62 6 -0.05 7 -0.2 8 0.23 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 5 3 4 6 7 8 rings 6 3 7 11 14 16 17 rings 6 5 10 20 21 22 23 rings 6 9 12 13 15 18 19 rings 26 0 0 0 0 0 0 0 1 1