11228610 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 15 8 6 6 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 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 25 3 4 5 6 7 44 8 11 9 12 10 13 7 14 24 26 15 27 16 28 17 29 18 30 19 31 20 32 33 34 21 35 22 36 23 37 21 38 22 39 23 40 41 42 43 25 45 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 3 1 7 2 6 24 26 3 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 0.2545 -1.0913 0.7082 -1.174 1.5975 -0.2613 -1.3214 -0.1843 -2.1751 1.9515 1.9623 -1.3113 2.314 0.2757 0.1752 -3.3064 3.0153 2.3218 -2.4426 3.3776 1.4282 -3.4401 3.7282 -2.655 -3.7474 -1.2329 -1.1412 -2.1279 1.4224 2.6729 -0.574 2.0948 1.0665 -0.0426 -0.5147 -4.0836 3.2921 3.2974 -2.5514 3.9358 1.7095 -4.322 4.5578 -1.7426 -4.7155 0.0691 -1.5773 1.762 -0.3855 -1.0621 -0.0676 -1.0859 2.7699 0.5556 -1.5864 2.1036 -1.6889 -1.4399 0.7261 4.1108 0.1955 -2.4825 3.4444 -2.0492 -2.3361 4.4479 -1.1069 -2.8573 -0.4765 0.0173 -1.9544 2.5449 1.5764 -1.2854 1.3409 -2.4554 -1.054 1.4358 0.6747 4.8922 0.9284 -2.8837 3.7072 -3.0655 -2.6253 5.4918 -1.388 -3.5533 -2.2793 0.4559 0.0017 -3.3063 0.1747 0.9265 0.1368 -1.6685 -1.9881 -0.1993 1.1797 1.3825 0.6868 1.4099 -1.0015 -2.6061 -0.0621 1.912 1.4893 0.8241 2.142 -0.8949 0.4495 2.3931 0.3505 -1.9013 -1.831 -1.3313 -0.6577 0.8394 2.2819 0.9877 1.2009 -1.9882 -2.3966 -3.6425 -0.367 2.1078 2.4599 1.2224 2.509 -1.7805 0.5533 2.9612 0.4339 -3.4771 -1.7664 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AB55C200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.5165 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17676493855892461909 11582403 64 17125673873667728976 12035759 4 17630881814288814612 12082328 90 17833290627745788998 12160290 23 17617380580784297764 12592029 89 17834085899692032285 12788726 201 17903916652150547666 13009979 54 17417230143892585159 13134695 92 18338529564089709813 133893 2 18200310051539968028 13583140 156 18267039412799184913 14787075 74 17686896116465487509 14817 1 10002442794711525383 14863182 85 16890363065302648667 15219462 58 18047781426980828427 15906896 17 17545602258125068242 17876694 64 17775272855666890977 17980427 23 17772494325401573697 17980427 26 17980224176404792165 1813 80 17985798524253707014 18915476 22 18192703669133566391 20101258 96 18126273161211451394 20600515 1 17688069368581726481 20602899 9 16970803366128513332 21524375 3 17196326300636091769 21756936 100 17047412929669111600 23419403 2 18040992968511843795 23598288 3 17907308650265817766 244849 19 18186795924838677049 25222932 49 17264991953454653819 298252 57 16122511337474198345 3380486 77 17988909068687449943 35225 105 17543071177962876764 394222 165 17841980380552999253 469060 322 17986094245663519918 497634 4 17463440243098270374 5845 1 10512725033282688717 59755656 520 17404031812545519160 81228 2 17904754488827804888 9981440 41 17543875329296384777 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 512.47 5.37 4.7 2.78 0.52 6.32 1.61 -4.4 -1.42 -4.45 -1.67 2.5 -1.52 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1087.069 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 282 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 7 9 11 4 2 10 8 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 0.56 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.3 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.2 25 -0.18 27 0.15 28 0.15 29 0.15 3 -0.14 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.18 5 -0.14 6 -0.29 7 0.62 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 2 donor 1 25 hydrophobe 6 3 8 11 15 18 21 rings 6 4 9 12 16 19 22 rings 6 5 10 13 17 20 23 rings 25 1 0 1 0 0 0 0 1 1