9873 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 35 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 20 21 22 23 24 25 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 26 20 21 22 23 24 25 26 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 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 -3.2449 0.6123 -0.6341 -0.1323 1.6012 -1.9608 -0.981 0.36 1.9594 -2.9629 -1.9717 1.6983 2.7657 -4.312 -4.602 4.2396 3.1792 4.3634 -0.1983 0.6447 -1.4054 1.3211 -2.496 2.3214 -3.6975 3.5325 -2.5059 1.2825 2.4594 0.8203 1.7186 0.9364 -0.8756 -1.5627 -0.7586 1.4358 -0.3068 -0.9085 -2.18 -0.1118 -0.6101 -0.0724 1.2801 -0.3651 1.1875 0.7652 0.3432 -0.5982 0.1901 -0.9044 -0.6507 -0.0083 -0.4285 -1.4455 -0.1157 1.9598 1.0297 -1.8448 -1.161 0.7834 2.0104 0.6146 1.4579 -1.4957 -0.0959 -1.1649 0.9322 0.7799 -0.5622 -1.3709 -0.3543 0.8408 -0.7473 0.8136 0.3095 -0.2911 -0.083 -0.3712 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000269100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.6519 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 16917064528930929647 10646746 165 8646501725181636455 10863032 1 18128542574026718952 11578080 2 18265026124856793981 12011746 2 18131633370396137039 12553582 1 18410288125482889595 128620 24 18260265252403052814 13224815 77 17749106681806351019 13464513 79 18189059848976235187 13581323 91 15626220225800971101 14004511 7 9727634999014190103 14223421 5 18128526249299320601 14787075 74 18115028648767209612 15375462 189 18131349700332435014 15788980 27 17095238107652603866 16945 1 18271229565481327516 17349148 13 15213293123520331904 17492 54 17605564464138147646 1813 80 17489599939335419580 192875 21 15357700790379493910 19422 9 18341899541163413002 19862831 5 15719386209709288855 200 152 17312818269129485474 20691752 17 17605542456768004779 21524375 3 11314311659030221857 21731516 1 18188195559779998683 23184049 59 11312063123317893484 23402539 116 16877936135971722326 23557571 272 18041268877342918020 23559900 14 18201997763397351136 2838139 119 16806460274259477460 296302 2 17775847912674229109 3286 77 17022894645445473716 3323516 105 18260831539556651628 465052 167 16988282109755881703 7364860 26 18126001813388290729 83771 10 18334013904193925237 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.36 7.17 1.93 1.5 0.77 0.3 0.12 2.28 -0.69 0.52 -0.09 -0.18 -0.12 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 889.113 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 99 30 40 39 34 8 63 67 71 29 6 69 53 32 60 74 18 15 58 23 42 10 61 22 11 64 43 88 81 41 68 44 19 16 24 78 55 36 90 62 35 21 95 49 5 72 65 31 46 89 48 79 7 56 75 77 28 13 85 27 38 76 25 59 17 12 54 4 51 57 26 87 52 92 80 73 9 66 33 84 47 91 93 20 83 94 2 97 86 96 3 82 14 50 37 70 98 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.23 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.34 15 -0.34 16 -0.34 17 -0.34 18 -0.34 19 0.68 2 -0.34 20 0.68 21 0.68 22 0.68 23 0.68 24 0.68 25 0.91 26 1.02 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 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 1 1 1 hydrophobe 26 0 0 0 0 0 0 0 1 1