56926783 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 8 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 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 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 26 26 27 27 27 28 28 28 29 30 30 31 31 32 32 33 33 34 11 18 24 8 13 39 11 14 19 18 20 62 24 27 70 9 11 35 10 12 36 16 37 38 40 41 42 15 43 44 18 21 45 17 46 47 48 49 50 22 51 52 53 54 55 23 24 56 57 58 59 25 60 61 26 63 64 29 65 30 31 28 66 67 29 68 69 71 32 72 33 73 34 74 34 75 76 2 2 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 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 8 4 9 11 35 1 1 9 8 12 10 36 2 1 14 5 18 21 45 1 1 20 6 24 23 56 2 1 25 22 65 29 71 28 2 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 1.9864 0.0095 -3.1375 3.2378 2.0784 -1.5435 -3.2759 3.7747 4.646 5.8886 2.5615 5.0728 2.8905 0.7313 1.9557 6.7705 1.5207 -0.2789 2.7553 -2.5585 0.4307 0.5597 -3.7612 -3.0087 -0.8115 -3.5029 -3.7667 -3.2749 -1.8688 -2.958 -3.8089 -2.7191 -3.57 -3.0252 4.4115 4.063 6.4906 5.6055 3.8664 5.728 4.2254 5.6107 3.8038 2.3821 0.6235 2.4612 1.0744 7.5408 6.1871 7.2893 1.0601 2.4149 2.9477 3.7106 2.1046 -2.0776 0.4071 -0.5483 1.1796 0.9815 0.4772 -1.7092 -4.0522 -4.641 -0.9408 -4.8596 -3.4905 -3.3731 -3.9206 -3.2272 -1.7313 -2.7198 -4.2314 -2.2959 -3.8076 -2.8393 -1.9016 0.8238 1.3371 0.6591 -0.6682 -0.8417 1.9133 -0.3213 -1.3289 -0.6733 -1.0492 -2.4561 1.9343 -1.1567 2.7375 -1.6486 4.0306 -0.2728 0.2369 -0.3151 -1.1887 4.8892 -1.2442 1.0585 4.2936 -2.4136 3.27 4.1874 4.6726 -3.5915 -2.3183 -4.6742 -3.4008 -4.5789 0.1625 -1.7873 -0.1862 0.1098 0.8387 -2.0797 -2.9545 -3.2447 2.5054 1.7828 -2.1768 2.9766 2.1326 -1.099 -2.2265 -2.3412 3.7931 4.6285 -0.3009 0.6094 1.0938 -0.1997 -0.1828 -1.6406 -1.7795 5.0781 5.8715 -1.7349 -1.6072 -0.7029 3.5538 3.2023 3.6474 3.6918 5.0735 1.5489 5.4163 -3.6833 -1.4051 -5.5918 -3.3265 -5.4218 0.0806 -1.0364 -2.2116 0.9403 -1.8746 -1.4349 0.038 -0.0168 0.742 1.3689 -0.6109 -0.2009 0.3137 -2.2535 1.2233 2.1355 0.5248 -1.5125 -2.8085 -0.5356 -3.7502 1.3486 -0.4505 -1.0222 1.5096 0.4634 -0.129 0.9887 0.7752 -0.0478 1.8209 0.7987 2.6673 2.1562 -0.7556 1.5537 0.5917 2.0782 1.7169 -0.9945 -0.6804 0.3343 0.1087 -0.6397 -1.8632 2.1669 1.4685 2.6871 2.8591 1.4667 -0.4428 0.3072 -3.7411 -2.451 -3.0059 0.445 -4.1827 -3.943 -4.2875 2.3431 0.8654 -1.8886 -1.4457 -0.0765 2.2951 -0.0917 -1.1198 1.9626 1.0257 0.985 -0.0065 -1.1038 2.2315 0.4006 3.7245 2.8153 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0364A23F00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.4571 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.746 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18195240023521002568 10305334 12 17836067988445054531 10838868 158 18263640822373931280 11534866 41 17757866359078445313 12160290 23 18263665995546420663 12202916 173 18128518402367690765 12293681 4 18339355276005303186 12549972 3 17769119863854661487 12786520 15 17979393980933973275 12788726 201 18045532869677891543 12977781 61 17180505492924408519 13402501 40 17557693677791131456 13583140 156 18266730458152593278 13947930 73 18116737187074388705 14020679 6 18268711611013616449 14363568 33 17768823300647556104 14705955 166 18270677572147669537 14725015 67 18269266860312891281 14950920 106 18334002892087682618 15264996 142 17910131118046795426 15444296 121 18410575042536299800 17627616 140 17185592417397028977 20501277 246 16960160054885886251 20600515 1 18336831871029161524 4015057 19 18196913673745278551 42626532 9 17983887534959697374 4616759 239 18263339461983249378 5309563 4 17836367416880811009 57527573 199 18055632811327674052 57527585 103 18341066142026785753 9981440 41 17916575419889941887 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 662.17 10.75 7.57 2.8 12.79 6.19 -1.75 -8.88 6.22 -8.21 5.94 0.37 -1.66 1.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1330.823 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 385.3 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 3 10 22 14 9 25 27 23 24 12 16 18 8 15 20 26 1 17 11 19 13 21 2 6 4 7 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.57 11 0.57 13 0.27 14 0.36 18 0.57 19 0.3 2 -0.57 20 0.36 22 0.14 23 0.14 24 0.57 25 -0.29 26 -0.14 27 0.3 28 0.14 29 -0.29 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 39 0.36 4 -0.9 5 -0.66 6 -0.73 62 0.37 65 0.15 7 -0.73 70 0.37 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 12 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 1 7 donor 6 26 30 31 32 33 34 rings 34 4 4 0 1 1 0 0 1 18