2396 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 51 52 53 54 55 8 8 7 7 7 7 6 6 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 20 20 22 23 24 24 25 26 26 27 27 28 28 28 29 29 29 30 30 31 19 21 8 9 12 19 21 41 16 28 29 22 23 45 10 11 12 10 17 13 32 33 18 14 19 34 16 35 36 15 21 20 23 37 38 24 39 25 40 22 26 27 42 25 43 44 30 46 31 47 48 49 50 51 52 53 31 54 55 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 43 44 45 46 47 48 49 50 51 52 53 54 55 -1.6699 -4.5431 2.0697 -3.3744 5.8149 -1.5927 -0.1467 1.6272 3.453 0.2336 -1.4652 1.0067 3.9235 -2.3142 -2.131 5.3882 2.3469 -0.479 -2.1427 -2.4238 -3.5626 -2.0769 -1.6213 1.6188 0.2276 -2.9525 -2.2328 5.7023 7.1897 -3.1142 -2.7591 3.5406 4.066 1.1574 3.7655 3.2941 6.0151 5.4894 3.4294 -1.5634 -4.0649 -1.2748 2.1471 -0.3169 -1.2634 -3.2357 -1.9566 6.1912 6.1676 4.6604 7.9031 7.2728 7.4909 -3.5215 -2.893 3.9708 0.5775 1.3856 2.5386 -1.5953 -2.9184 1.51 1.4361 1.3001 1.5148 1.5746 1.4297 -0.1474 0.5773 -0.8373 -0.209 1.4182 1.579 2.8603 -1.6821 1.1888 -2.9822 -1.6263 1.4827 1.5619 -1.4646 -4.0802 -2.3085 -1.6611 -2.5535 -3.8403 1.8254 1.8516 1.3986 -0.6329 -0.6748 0.3267 0.3112 1.3526 1.6422 3.2185 -1.3888 1.4697 1.6108 -3.7112 -0.4683 -5.0823 -1.7761 -3.2991 -2.5096 -1.2001 -1.1554 -2.7017 -2.3917 -4.6716 -0.9142 -2.003 -0.118 -1.5753 -1.2495 -1.5446 -0.2306 1.1847 -0.5339 1.1426 -0.7804 -0.9798 -0.6733 -1.0897 -0.991 -1.101 2.3848 2.3565 -1.0872 0.116 -1.6128 -0.2575 -1.9964 3.5762 3.5646 1.4039 0.596 0.0241 -1.7483 2.2684 1.8686 -1.4927 0.1871 -2.0513 0.2956 -1.4019 -0.3759 -2.0621 2.4054 2.3654 -1.8727 -2.993 4.5261 4.5039 -2.078 1.7311 0.2857 0.8482 -0.0521 0.2904 -1.0555 -2.7168 -1.9134 3.2628 2.5561 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000095C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.2104 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.081 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17769937879358580421 107951 10 18041279842600244295 11578080 2 17842834701352311425 11607047 141 16742870165434182323 12160290 23 18118091832565288157 12363563 72 17180204179065508723 12549972 3 18059561542361960057 12553582 1 17608914723613236459 12633257 1 16628864956337229955 12655364 131 10157472423323230780 12788726 201 17415556507080490866 13383661 66 15866913345723065978 133893 2 17254802323911817301 17909252 39 17900275396447836604 19309040 13 13913426214814942222 19315092 285 13396903204764613116 20642791 178 17540235559065756001 2132832 1 14117507792206491721 21792938 131 18192125141845673551 23559900 14 18200574978335358836 3383291 50 18131058308208310039 3737641 26 18122075453334084662 4058900 60 17757272578773060469 463206 1 18042962061606087554 469060 322 17752805439429117830 484985 159 18200611206357886274 57527585 103 17982484561985040838 58260988 647 17489293240200181879 70634741 139 18339092557889466990 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 606.3 10.18 4.72 3.15 22.13 2.59 -3.02 8.46 6.09 -3.81 -0.45 -0.57 -1.19 4.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1353.487 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 108 40 116 109 66 9 119 6 110 31 83 96 7 12 73 118 21 100 72 68 102 22 11 41 111 117 25 43 36 107 95 16 98 79 87 114 89 105 115 14 3 104 44 51 32 60 91 88 64 8 90 26 58 63 99 23 97 33 77 35 42 5 81 85 4 45 19 65 69 103 59 10 27 67 106 24 54 70 78 55 120 94 57 50 13 2 49 17 18 80 101 86 93 61 74 15 52 113 71 76 39 37 29 20 34 56 62 48 121 112 82 92 75 47 84 28 38 53 30 46 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.57 11 0.06 12 -0.3 14 0.06 15 -0.05 16 0.27 17 -0.15 18 -0.15 19 0.62 2 -0.57 21 0.62 22 -0.15 23 -0.3 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.27 29 0.27 3 0.05 30 -0.15 31 -0.15 34 0.15 39 0.15 4 -0.49 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.27 46 0.15 47 0.15 5 -0.81 54 0.15 55 0.15 6 0.03 7 -0.05 8 -0.15 9 0.26 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 6 cation 1 6 donor 5 3 7 8 10 12 rings 5 4 11 14 19 21 rings 5 6 15 20 22 23 rings 6 20 22 26 27 30 31 rings 6 8 10 17 18 24 25 rings 31 0 0 0 0 0 0 0 1 8