6323481 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 15 8 8 8 8 8 8 8 8 8 8 7 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 2 2 3 4 4 5 6 8 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 16 18 18 18 19 19 19 20 20 21 21 21 22 23 23 23 25 25 25 3 5 6 7 13 17 14 15 22 19 45 17 22 24 49 24 20 43 44 14 15 26 27 28 29 30 17 18 31 32 21 33 34 20 35 36 24 37 38 39 40 23 25 41 42 46 47 48 1 1 1 2 1 1 1 1 1 1 1 2 2 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 13 2 14 15 26 1 1 20 12 19 24 37 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 -1.2434 0.9628 -0.0672 3.6211 -2.6148 -1.2648 -1.065 -0.0108 5.1278 -3.6295 -4.3064 -4.772 1.3096 0.167 2.6003 0.0091 0.3003 -0.756 -2.8984 -4.242 -1.0146 4.8495 5.812 -4.08 7.2055 1.4958 -0.7512 0.407 2.4688 2.9027 0.9645 -0.5813 -0.19 -1.7123 -2.0911 -2.9339 -4.9696 -0.0745 -1.6089 -1.5645 5.4263 5.8603 -4.9049 -5.6968 -0.5949 7.6192 7.1909 7.8787 -3.511 -2.9429 0.7538 -1.8406 0.0785 -2.1204 -3.2755 -4.1491 2.0365 -1.5369 -0.2913 1.6634 0.4823 -0.2378 -1.2415 -0.9083 2.7888 1.8459 4.0273 -0.962 -0.3833 4.9829 -0.3758 0.7869 0.4654 0.3535 0.2303 -0.7394 -2.0251 -1.3673 -1.6764 3.0873 2.2472 4.5492 3.7303 -0.2312 -1.2626 -1.1734 5.3258 4.5008 5.8614 1.5172 1.25 -0.0582 0.8185 -3.8928 -0.3765 -0.1095 1.2155 0.2395 -0.3646 -0.0505 -0.2443 0.3634 -0.1129 -1.9486 0.5123 1.6017 -0.3027 1.8371 0.8966 -1.4965 0.9218 1.026 0.4695 -0.7111 0.4341 -0.2513 -0.8789 -0.4443 -1.4047 -0.0365 -0.0988 0.8022 -0.519 1.8966 1.3453 1.7522 -0.5177 1.1908 -1.1572 -1.4588 0.5296 0.1961 -0.7591 -1.9319 -0.2263 -1.8485 -2.1874 -1.0531 -0.8179 0.8924 -2.3505 -1.2293 -2.3121 0.1847 -1.5113 -0.5534 2.6534 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00607D1900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.6159 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.892 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18053397500357947859 10940486 97 18126566962443965934 11014199 57 18051127300397898899 12788726 201 18261104154685945504 14251757 5 18409445916708331726 14790565 3 18339367366053989288 14840074 17 18337119972808035201 15575132 122 18261957319257573548 19958102 18 18270687455184305470 20600515 1 18271260403183197252 21285901 2 18131634443937715614 23402539 116 18343584031990619626 484989 97 18122332739577899455 59755656 520 16805605893658729402 7226269 152 18260267460533110248 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 454.66 11.43 5.1 1.32 18.8 3.88 -0.02 -0.66 -1.35 -3.84 -2.02 -1.23 0.04 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 866.612 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 40 28 75 99 56 72 38 66 36 77 85 57 50 111 67 114 84 106 32 64 24 26 79 73 102 62 8 93 53 2 58 35 12 98 80 76 59 108 90 34 33 22 29 86 30 42 18 45 17 11 89 94 37 7 44 105 25 87 104 107 46 82 19 60 15 70 48 55 9 14 113 61 112 31 69 54 43 41 115 97 20 88 21 3 10 4 101 27 71 96 81 95 6 16 39 74 63 116 92 52 13 103 47 110 109 91 23 49 51 5 65 100 68 78 83 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 1.51 10 -0.65 11 -0.57 12 -0.99 13 0.28 14 0.28 15 0.28 16 0.06 17 0.66 19 0.28 2 -0.43 20 0.33 22 0.66 23 0.06 24 0.66 3 -0.55 4 -0.43 43 0.36 44 0.36 45 0.5 49 0.5 5 -0.55 6 -0.77 7 -0.7 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 acceptor 1 11 acceptor 1 12 cation 1 12 donor 1 21 hydrophobe 1 25 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 24 anion 25 2 2 0 0 0 0 0 1 1