50897242 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 8 7 7 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 17 17 17 18 19 19 20 20 21 21 22 14 4 12 17 4 14 16 5 6 8 10 13 7 9 23 11 15 24 9 25 26 27 28 14 29 30 12 31 32 33 34 18 35 16 19 20 18 36 37 38 21 39 22 40 22 41 42 2 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 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 4 2 3 5 6 3 1 5 4 8 10 13 3 1 6 4 7 9 23 1 1 7 6 15 11 24 2 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 0.116 -1.1078 0.097 -0.8488 -2.1678 -0.3525 0.8973 -2.6694 -1.6202 -1.7032 0.5798 -0.03 -3.2109 -0.4057 1.9199 1.4954 -1.7549 -3.0007 3.2865 2.4493 4.2237 3.8071 -0.0421 1.312 -3.653 -2.7556 -1.5303 -1.9128 -2.423 -1.4695 -0.1153 1.4862 0.7458 -0.4161 -4.1386 -1.0759 -2.0491 -3.7501 3.6268 2.1609 5.2827 4.5446 3.2259 -1.0458 0.8901 -0.1877 0.4499 -0.9806 -1.7378 -0.5315 -1.667 1.8276 -2.682 -1.9286 0.68 2.1201 -0.6889 0.5861 -0.3586 0.3512 -0.9937 1.5228 -0.0513 1.1998 -0.304 -2.3021 -0.9592 -0.0219 -2.0459 -2.5031 2.6312 1.8094 -3.4604 -3.2017 -1.3694 -2.6727 1.1722 0.3511 -1.0993 0.5852 -1.9628 2.4988 -0.2918 1.9275 -0.3168 1.091 0.119 -0.0847 -0.5742 -1.2956 -0.8337 -1.673 -1.7711 -1.0857 0.3316 1.5179 0.4963 -0.3416 -0.355 0.1237 2.2076 1.7769 -0.3864 0.5306 0.0341 0.4889 -2.1097 -1.6773 -1.4471 -2.6398 -2.7936 -1.1276 -0.899 -2.1562 -0.0063 0.6662 2.0548 2.2256 0.2177 2.6952 2.9614 2.5262 -0.7414 0.9088 0.007 0.8162 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 0308A15A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.4192 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 43.432 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 15985113967849073838 10948715 1 18059864917640396843 10967382 1 18340758287107235540 11315181 36 17417808496468855824 11578080 2 16085026434909644831 11640471 11 16844468058215014995 11961588 58 14620221976094530489 12035759 4 18127098975715993983 12403814 3 18271520918824686365 12423570 1 11453305287626415295 12491281 212 17632304492251626162 12592029 89 18341888541894943523 12633257 1 17970373561737733489 13024252 1 17385719205760447159 13140716 1 18341327872816712690 13172582 1 18338805605711212392 13583140 156 16443889696266047388 14142880 1 18131066082040449897 14223421 5 17971762072797828890 144361 1 18201423783909975575 14817 1 9051385947155042203 15163728 17 15939199363047995262 15309172 13 18343868805322800504 15775835 57 18201719544084861518 15852999 172 16660912275902606883 15881359 60 18338237171010538993 16945 1 18196360434011195774 19049666 15 17899987031915834210 20905425 154 17905326221831045476 23184049 59 18271254871165041048 2334 1 18269264836986642420 23419403 2 14793150042480613964 23493267 7 17168421563085236296 23559900 14 17677627353934288254 2748010 2 18337959003512067430 34934 24 18266169548730636869 4340502 62 17024588885653575405 568465 68 17896341206119207801 598444 67 18187372016727418594 6992083 37 18131074860959000869 70251023 43 17977936900557433095 81228 2 17903073679057083626 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.92 5.22 2.54 1.66 3.92 0.49 0.4 1.1 0.51 0.33 -0.29 -1.55 -0.54 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1003.356 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.2 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2010.09.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 0.06 12 0.27 13 -0.29 14 0.57 15 -0.14 16 0.12 17 0.41 18 -0.29 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 3 -0.48 35 0.15 38 0.15 39 0.15 4 0.57 40 0.15 41 0.15 42 0.15 5 0.14 7 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 cation 5 3 4 5 10 14 rings 5 4 5 6 8 9 rings 6 15 16 19 20 21 22 rings 6 2 4 5 13 17 18 rings 6 2 4 6 7 11 12 rings 6 3 4 6 7 15 16 rings 22 4 2 2 0 0 0 0 1 2