57938798 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 17 8 8 7 7 7 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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 11 11 12 13 13 15 15 15 16 16 17 17 18 18 18 19 20 22 22 22 23 23 23 24 24 24 21 12 23 14 24 8 9 15 8 21 10 21 8 10 11 16 17 13 12 25 14 14 26 27 28 29 19 30 20 31 19 20 22 32 33 34 35 36 37 38 39 40 41 42 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 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 0.0383 -3.0545 -4.922 1.2262 0.5989 -1.6499 -1.0509 0.2302 2.4566 -1.9847 -1.4122 -2.7111 -3.2774 -3.6445 1.0579 2.5496 3.5725 4.8745 3.7585 4.7815 -0.3765 6.1672 -2.0351 -5.1932 -0.6533 -4.022 0.028 1.3187 1.6761 1.6931 3.5563 3.8186 5.6455 6.7667 6.7426 6.0008 -2.4867 -1.6852 -1.2158 -6.2485 -4.5846 -5.0032 4.6412 -2.6617 -0.7832 -0.0351 2.165 2.6617 0.4057 0.8755 -0.3076 1.3658 -0.9466 -1.3509 0.9335 -0.4095 -0.5378 -0.1957 -0.6881 -0.8444 -0.4641 -0.9565 2.9909 -1.132 -3.5599 -1.1662 -1.6587 1.6568 -0.4442 -1.6005 0.0369 0.0906 -0.7769 -0.3736 -1.2477 -0.2189 -1.8893 -1.5204 -4.5561 -3.3164 -3.6229 -1.443 -2.0302 -0.331 -0.0834 0.2952 -0.5442 1.0374 0.4882 -0.2211 0.3293 0.6053 0.384 -0.0935 0.4591 0.167 -0.3791 -0.2525 2.4071 -1.0032 1.1295 -0.8996 -1.645 0.4877 0.0767 -1.5854 0.7313 -1.8909 0.7567 -0.7083 2.772 2.4765 3.1071 -1.6078 2.2111 -2.7264 1.0792 -1.6551 -1.0423 -2.596 0.785 1.7404 0.007 -1.9626 -2.1762 -2.5726 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0374136E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.9096 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.698 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11582403 64 15682435901903949808 12173636 292 17904757782915220732 12236239 1 17676207931677674922 12363563 72 18342744039134414927 12553582 1 18408603673500332075 12788726 201 18261393291425174946 12892183 10 12103579549673955054 13540713 4 17827067717921646851 13544653 18 17418098728055818282 13782708 43 17632295623761748214 14022347 108 18336813265140677019 14251757 5 18334581226202618423 14386348 63 17704073980157904886 14508225 48 18411698785579016492 14790565 3 17906735795849754377 14863182 85 16532300588478313135 15475509 8 18271530806398785341 15961568 22 18337105770327659216 16752209 62 18261939766131896907 1813 80 18272646870113264301 19319366 153 17458894985949944363 19862831 5 17748828522792351658 20600515 1 18195218179127574289 20775438 99 17478016794859269455 20871999 31 18408605837899844927 21033650 10 17903104169752097644 21285901 2 18059580131027708143 21307412 95 18343303682486037823 23402539 116 18339919320769352333 23557571 272 18343575231845587456 23559900 14 18338510975181018000 238078 22 18409176514789653600 2838139 119 14345793872612340142 4280585 95 18410284852696418656 484985 159 16485023336382771070 621550 5 17775560918923584848 9709674 26 18122052380838322627 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 469.1 10.35 3.73 1.51 7.36 3.91 0.04 -7.59 -6.05 -2.99 0.32 0.92 -0.64 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1010.736 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.7 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 2 3 1 6 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 0.31 11 -0.15 12 0.08 13 -0.15 14 0.08 15 0.37 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 0.8 22 0.14 23 0.28 24 0.28 25 0.15 26 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.62 6 -0.62 8 0.41 9 0.1 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 7 1 2 acceptor 1 3 acceptor 3 4 5 8 cation 3 5 6 21 cation 6 5 6 7 8 10 21 rings 6 7 10 11 12 13 14 rings 6 9 16 17 18 19 20 rings 24 0 0 0 0 0 0 0 1 1