54677709 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 46 47 48 49 50 8 8 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 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 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 15 15 16 16 17 17 19 19 20 20 21 22 22 23 24 24 24 25 25 25 26 27 27 27 14 39 13 18 25 18 8 9 13 15 22 23 23 26 10 11 28 12 29 30 14 18 16 17 15 31 32 14 33 34 19 35 20 36 21 37 21 38 24 26 40 41 42 43 44 27 45 46 47 48 49 50 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 8 5 10 11 28 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 46 47 48 49 50 1.1768 -0.4642 1.4193 2.724 -0.1996 -4.2336 -6.266 0.4882 -1.0328 1.0805 1.5251 -2.1568 -0.0265 0.8106 -3.109 2.5636 1.4563 1.8444 3.5333 2.4258 3.4644 -4.1547 -5.5198 4.4992 2.08 -5.421 1.4926 -0.2599 -0.3933 -1.4513 -1.7498 -2.7258 -2.6156 -3.5835 2.6394 0.6527 4.3356 2.36 0.7978 -3.2389 -5.8521 4.1886 5.4645 4.6581 3.1512 1.9352 -5.7671 1.9764 1.6131 0.4176 3.5596 1.8059 1.4863 2.9372 0.2336 -0.3795 -0.9529 0.1895 -0.8563 1.5683 -0.8806 -1.1925 1.4449 2.2844 -0.0136 -0.8877 -1.8754 2.0895 -1.8893 -2.8772 -2.8841 -0.4778 -0.6734 -3.9569 1.8959 -0.8327 1.1349 0.0876 -1.7327 -0.5886 -1.5347 -2.0403 0.8436 0.3119 -0.1297 -1.8823 -1.8862 -3.6479 3.7743 -0.2938 -0.6693 -4.8048 -3.5906 -4.3094 1.6809 2.972 -1.0079 1.4231 0.0559 1.326 -1.6192 -3.2862 2.0416 0.7957 -1.5451 0.1194 0.8065 -0.2611 -2.0169 -0.2255 -0.2138 -1.0423 -2.2067 -1.3249 -0.816 -1.145 0.7616 0.8992 -1.1008 0.8059 -0.1253 1.48 -0.2391 -0.0798 3.2436 1.8813 4.413 0.533 -2.1667 -2.9935 -0.0837 -1.4447 -0.3461 -1.748 -1.9197 1.4932 -1.8339 1.5692 -2.4891 2.0241 -1.2681 -0.6982 -0.4455 0.945 3.1617 3.3907 2.8895 5.3503 4.2694 4.496 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034250CD00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.071 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 14832206593732532590 11578080 2 18266443335463141252 12633257 1 17561366162897306583 13135754 10 17053321232994746118 13383661 66 14927371709113312041 133893 2 17555406839802121678 13533116 47 18335995250597885755 13965767 371 17846502564936843557 14251764 30 18263934241207012983 14739800 52 16557323046411866603 14950920 106 18195560102260129139 14955137 171 17703802387589920582 15475509 84 17845375453168664209 15664445 248 14996292452216973447 17974551 9 18202002148838989891 17980427 23 15553866833091551595 17980427 26 17129273615198739432 1813 80 18269570341999997766 20600515 1 17484538732335507760 20642791 268 16772929485701227330 21033648 29 18337940247901783557 23419403 2 18126541480133881880 23559900 14 17894920646324605847 25222932 49 17414713478342304143 3380486 145 17554566718582434926 3552219 110 18127711361254889330 394222 165 16486123075480017355 404807 78 11893059482052315009 469060 322 17827654560530313506 513532 50 17676487297851713659 59444896 2 17695395505079108132 6823239 73 17530688718930036779 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.23 9.25 3.91 3.3 17.34 0.44 -1.72 -8.5 -4.69 -6.57 -0.75 -0.48 3.14 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1102.424 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 2 84 44 50 35 33 77 24 76 54 29 12 73 52 42 75 81 48 70 5 36 72 69 25 22 46 78 26 28 1 64 83 59 38 47 8 60 79 3 32 15 45 21 85 37 68 16 17 57 63 55 20 41 56 9 62 49 43 61 71 11 53 67 6 58 14 34 13 65 27 74 31 4 10 39 66 82 40 30 23 7 80 51 18 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.53 10 -0.12 11 -0.14 13 0.62 14 0.09 15 0.26 16 -0.15 17 -0.15 18 0.71 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.3 23 0.04 24 0.14 25 0.28 26 0.08 3 -0.43 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.57 40 0.15 41 0.15 47 0.15 5 -0.66 6 0.05 7 -0.57 8 0.58 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 acceptor 1 4 acceptor 3 6 7 23 cation 5 5 8 10 13 14 rings 5 6 7 22 23 26 rings 6 11 16 17 19 20 21 rings 27 1 0 1 0 0 0 0 1 3