60594436 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 16 8 8 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 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 10 10 11 11 12 13 13 13 14 14 16 16 16 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 13 14 9 15 7 15 27 9 20 21 8 9 10 8 11 24 12 25 12 26 28 15 29 30 17 18 17 19 23 31 22 32 22 33 34 35 36 37 38 39 40 41 42 43 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 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 43 -4.3131 4.7656 -1.9423 -0.6094 4.0915 2.8737 0.6043 1.6603 3.9748 3.0313 0.7618 1.9754 -2.8913 -3.6216 -1.7728 -2.5666 -3.1043 -3.6013 -2.5463 5.1745 3.1334 -3.0634 -2.0142 1.5403 3.9722 -0.0071 -0.6387 2.0994 -3.171 -2.5908 -3.1231 -3.999 -2.1317 5.7429 5.8442 4.7473 2.686 2.3314 3.6755 -3.0474 -1.243 -1.5467 -2.8134 -1.2284 -0.3468 -2.9003 -1.4427 1.5197 -0.6233 -1.4232 -0.6423 0.1911 -1.3853 -2.1852 -2.1665 -1.9211 0.2806 -2.159 2.4287 1.2529 0.484 2.6321 2.3919 2.114 1.6597 3.4693 -0.0462 -1.3777 -2.8142 -0.8595 -2.7594 -2.8853 -1.2629 1.1086 -0.263 3.5444 2.7121 1.8733 3.2643 2.99 1.4421 2.4338 1.818 4.0672 3.0114 4.1383 0.6902 1.2624 -0.3875 0.8929 0.0272 -0.0129 0.2049 0.6748 0.4758 -1.1707 -0.953 -1.6405 1.569 0.0185 0.5773 0.3507 0.8745 -1.3614 -1.0292 0.4595 -0.9026 -1.8852 1.2654 1.5771 -1.7148 -1.3787 1.7262 -2.5422 2.0048 2.3887 1.9524 -2.0439 -1.4499 -0.4182 1.1501 0.9621 -0.4229 -1.2072 -1.7979 -2.9596 0.7678 2.1437 1.5997 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039C990400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.4113 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18262518075062409455 10646746 165 18335425634222198682 10670039 82 18190480426937410124 11595378 159 17603597351767885238 11759241 127 18342459266024001055 12596602 18 16443621440876615672 13402501 40 18339079392870640793 13583140 156 17458347403272885040 13965767 371 17026554760418809853 14123250 116 18198343940546179793 14251757 17 18270128894138788658 14251764 38 18341049619092049064 14466204 15 18191021201917010186 14957384 54 17968642840130341994 15961568 22 18190470552332842628 17349148 13 17988074466511131634 18186145 218 18195815054864070735 19315092 285 15724140699888088674 20621476 82 18335417988895308857 21095088 737 18338785780458692021 21315764 268 18261105283781977664 21623110 236 18336274547620066969 21864079 5 18124596371313568625 22182937 141 18338243639642918737 22749437 52 18336265652209923620 22956985 138 16022835282631113858 23557571 272 18263662777846048159 23559900 14 18269276764354208882 341906 21 17967535670634055398 445580 44 16877656885767063325 469060 322 17459494228898586737 574716 61 14836115611008750608 57527585 21 18202274789073422981 6287921 2 18196393449641201573 7399639 24 18341065089464730339 9981440 41 18337097978539222419 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.48 9.87 3.92 1.55 7.31 1.52 -0.37 4.24 1.07 -1.28 0.06 -0.63 0.05 1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 942.142 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 36 68 14 94 105 95 12 64 29 108 53 9 17 63 88 101 28 84 70 31 66 7 52 91 69 78 77 5 99 60 37 72 33 26 83 2 86 98 65 16 80 67 34 57 32 43 62 102 54 20 40 87 61 56 10 27 18 24 90 3 76 49 71 4 104 22 92 8 47 106 81 45 58 79 42 55 51 11 107 6 73 38 50 103 46 96 75 23 15 13 82 59 97 48 19 93 35 25 41 89 74 100 39 44 85 30 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.33 10 -0.15 11 -0.15 12 -0.15 13 0.29 14 0.1 15 0.57 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.3 21 0.3 22 -0.15 23 0.14 24 0.15 25 0.15 26 0.15 27 0.37 28 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 4 -0.55 40 0.15 5 -0.66 6 0.09 7 0.12 8 -0.15 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 4 donor 6 14 16 17 18 19 22 rings 6 6 7 8 10 11 12 rings 23 0 0 0 0 0 0 0 1 3