14871 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 8 8 8 8 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 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 19 19 16 17 16 18 48 19 49 6 7 20 21 8 22 23 9 24 25 10 26 27 12 28 29 11 30 31 13 34 35 14 32 33 15 36 37 16 38 39 40 41 42 18 43 44 19 45 46 47 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 3 17 19 45 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 -4.3995 -3.2941 -6.6793 -9.1748 3.0117 4.2944 1.7702 5.5717 0.4853 6.889 8.1217 -0.7556 9.4409 -2.0565 10.6724 -3.2931 -5.6556 -6.796 -8.1528 3.0076 2.9882 4.3204 4.2844 1.7872 1.7858 5.6033 5.5083 0.4565 0.4765 6.8532 6.9832 -0.7132 -0.7531 8.1257 8.0521 9.5046 9.4501 -2.0705 -2.1128 10.6628 10.7168 11.582 -5.6838 -5.7407 -6.7251 -8.2575 -8.3022 -6.7311 -10.0259 0.1262 -1.8421 1.5154 0.7661 0.3568 -0.4504 -0.4989 0.38 0.2968 -0.3514 0.5486 -0.5717 -0.2039 0.1882 0.677 -0.6567 -0.5303 0.4566 -0.2063 1.2217 0.7455 -1.2868 -0.8891 -0.8682 -1.3763 0.7837 1.2459 1.1635 0.6815 -0.7822 -1.1908 -1.451 -0.9509 1.025 1.3553 -1.0185 -0.6681 0.5507 1.0485 1.4829 1.1268 0.0869 -0.9147 -1.3663 0.9233 -0.5982 -1.0186 1.1259 0.3142 -0.1862 0.2873 0.744 -0.2042 -0.2205 -0.0123 0.0412 -0.171 -0.1981 0.111 -0.0058 0.0312 0.1881 -0.2273 0.0455 -0.0148 0.0131 -0.2095 -0.0117 0.4539 -1.2456 -0.7215 0.9932 1.0737 -0.6168 -1.191 0.5006 0.4732 -1.2251 1.119 -0.5887 -0.624 1.061 -0.994 0.7342 -0.5433 1.1815 -1.2614 0.4496 0.7859 -0.9514 0.1946 1.0401 -0.691 -1.1976 1.0055 -0.7296 1.6336 -0.0735 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003A1700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.4747 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.456 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 17632863044301130275 11638347 137 14345787237763301176 14123256 10 11743840261318735837 14251764 18 18407758123008992003 14251764 46 18410573989446424935 14344974 52 17489017257885125539 14428016 248 18113344124398228300 15510794 2 18131919260831797862 155225 1 18413389813720636369 20621476 8 18187081749852426230 21095086 128 9727638302508763420 21150785 3 11095884869689879708 21267235 1 8790885185431005583 232437 2 18410011044257774634 23521765 1 18341894095661839846 23581129 1 18409448089539575820 246663 6 12251902590471753806 28498 318 17917996062544273870 33684 2 18410573985156725902 59567204 34 18060141986461574297 67123 10 18343582953800815038 8209 1 11600006552962898838 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 367.53 36.98 1.02 0.64 30.63 0.09 -0.01 -8.35 -1.52 -1.06 -0.1 -0.06 -0.03 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 675.632 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 57 23 88 30 53 84 4 74 29 92 103 3 90 38 7 41 33 102 89 64 86 27 78 28 65 18 40 55 91 70 81 5 82 85 10 17 99 59 62 13 52 22 6 25 8 79 87 47 100 21 44 72 60 14 75 97 80 15 105 45 20 11 98 76 42 68 32 63 77 54 67 34 94 58 69 9 2 48 26 49 56 73 96 24 51 31 16 12 66 95 93 50 43 36 104 46 101 106 83 37 71 19 35 61 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.43 14 0.06 16 0.66 17 0.28 18 0.28 19 0.28 2 -0.57 3 -0.68 4 -0.68 48 0.4 49 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 19 1 0 1 0 0 0 0 1 1