43518522 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 17 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 6 7 7 7 8 8 9 10 11 11 12 12 13 14 15 16 16 17 17 18 18 15 19 5 6 8 11 20 9 10 13 26 27 9 12 10 13 15 16 14 21 14 22 17 18 23 19 24 19 25 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 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 2.598 5.9572 -3.6352 0.4248 -2.2724 -4.2588 -4.5676 -0.8096 -2.0282 -3.2908 1.7539 -0.9174 -3.3761 -2.1471 2.8304 1.9774 4.1304 3.2773 4.3538 0.3423 -0.0325 -2.1252 1.1624 4.9715 3.437 -4.6293 -5.427 -2.4372 1.1925 -1.9489 -0.7801 -1.9043 -0.7627 2.0915 -0.1177 -0.6867 0.039 -0.328 1.2 1.3573 1.9066 -1.0085 0.8222 -0.5386 1.2921 0.6116 -1.7835 1.7201 2.9235 1.3605 -1.0679 2.1868 2.8433 1.6512 1.5186 -0.6011 -0.9294 0.1775 -0.6898 -0.5827 0.4429 0.2243 -0.1896 -0.1216 0.0065 0.7046 0.3627 0.771 0.5757 -0.7505 0.388 -0.9381 -0.3689 0.0354 1.0697 1.163 -1.2264 0.8309 -1.5345 1.118 0.1389 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02980A3A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.2549 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410849941454032147 10498660 4 18130792239474039568 10616163 171 18342458157606226255 10759866 29 18411418376065061018 11578080 2 18047433864810285380 12107183 9 17833266415921831770 12236239 1 18407759226863020754 12403814 3 18114464470754133789 12553582 1 17985815154794715231 12788726 201 18342452682024129171 13167823 11 18409448063928332978 13583140 156 17968391073754050633 13631057 29 18191586560703460707 13760787 19 18411700967548333986 14386348 63 16200435779571079948 14790565 3 17842006494361445569 15196674 1 18411420592257382812 15442244 35 18119245065437949138 15669948 3 18272926124718392479 16752209 62 18131058347136964383 17492 89 18410573942387446987 17834072 33 18411983572702791308 18186145 218 17095243600905193530 19050596 39 18335419045668091658 200 152 18336262435337174678 20300324 65 18272092724737083725 20511986 3 18336530660287250508 20645477 56 18201444649262149697 20645477 70 17167850947010921850 20715895 44 17760641465569278317 20871999 31 18273492390650070061 21033648 29 15554439670070283602 21054139 6 18262795297974537454 21065198 48 18408882919225426946 21267235 1 18340777034396999695 2255824 54 18113620041449900394 2297311 6 17774733046570031629 23402539 116 18343864433310123460 23402655 69 18409168801155049036 23557571 272 17775011205900723804 23559900 14 17845092861896160070 23598291 2 18263358105756077634 2838139 119 17244687980872500261 300161 21 18410007719668250940 34797466 226 17417540228174091692 34934 24 18409450254324763176 4214541 1 18342459231437279164 474 4 17895198839592789964 5104073 3 18408321073299952794 573450 72 18340760477166152923 603831 33 18411129273010219774 633830 44 18187376441129497454 67856867 119 18409720756340144674 7495541 125 16486974050968283802 9709674 26 18341338833373448030 9981440 41 17254840192433029960 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 368.96 10.77 2.23 1.02 4.22 0.6 -0.09 -3.07 1.45 -0.49 -0.4 0.06 0.23 -2.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 789.358 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 23 20 17 12 16 7 21 6 18 26 24 2 13 25 19 5 14 15 4 22 11 8 9 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 0.29 11 0.1 12 -0.15 13 0.1 14 -0.15 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 0.4 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.4 3 0.24 4 -0.6 5 -0.41 6 -0.41 7 -0.9 8 0.1 9 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 cation 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 5 3 5 6 9 10 rings 6 11 15 16 17 18 19 rings 6 8 9 10 12 13 14 rings 19 0 0 0 0 0 0 0 1 6