4796529 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 16 9 9 8 8 8 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 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 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 15 16 16 16 19 19 20 20 21 21 22 23 23 24 25 25 27 27 28 28 29 29 30 30 31 32 32 32 33 17 22 33 33 18 24 32 26 33 10 11 15 12 18 43 12 17 12 13 34 14 35 36 37 38 39 20 21 40 41 42 17 18 19 22 23 24 44 25 45 46 27 28 26 26 47 29 48 30 49 31 50 31 51 52 53 54 55 56 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 10 7 12 13 34 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 50 51 52 53 54 55 56 -2.5462 7.3177 7.4258 -3.7482 4.6597 6.1921 1.1917 -1.9793 -1.247 -0.0975 1.3292 -1.1531 -0.2663 2.6228 2.2859 -3.1306 -2.2476 -3.0161 -4.0557 3.0462 3.3834 -3.8482 -5.1117 4.2476 4.5847 5.0169 -4.8559 -6.3852 -5.8787 -7.4081 -7.1548 4.2359 6.5907 -0.1982 0.5511 1.246 -1.3158 0.0205 0.3139 2.237 3.2779 2.2804 -1.8312 2.4504 3.0603 -4.3926 5.1657 -3.8663 -6.5988 -5.6816 -8.4017 -7.9512 4.6501 4.6059 3.1439 5.7633 0.2245 -3.2417 -1.8544 0.4652 -0.2203 -1.3076 2.5657 1.7619 1.7834 3.1807 1.3012 2.1861 4.4627 0.6084 3.4733 0.3857 0.8831 0.8437 -0.5412 0.5138 0.0675 -0.7211 -1.2589 -0.1307 -0.5771 -0.6761 -2.5091 -0.7004 -3.2044 -1.3956 -2.6477 -1.3652 -2.3554 3.4208 0.5759 1.4751 4.7813 4.3401 5.2901 3.7844 3.0438 4.3718 2.1306 0.922 0.1423 -1.3602 -0.9627 -2.9565 0.2749 -4.1791 -0.9622 -3.1889 -1.2954 -2.2833 -1.393 -2.9045 -2.8227 -0.0179 1.6532 1.9512 -2.2133 -0.1649 0.2873 1.2099 -1.0632 0.5622 1.0145 0.1712 -0.232 0.6973 0.6418 -0.3313 -1.2739 1.0429 -0.8883 -0.6231 1.7272 -2.2382 -0.2227 -0.9178 1.4326 0.11 0.336 -0.1399 0.981 0.5051 1.0656 -2.9505 0.7103 1.6292 0.7497 2.0963 -0.2273 -1.2834 0.1895 1.6924 0.4701 0.0162 2.145 -1.4356 2.7619 -2.9207 2.2651 0.2797 -0.5705 1.4177 0.5714 1.5679 -3.96 -2.4832 -3.0212 1.1735 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0049307100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.4347 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.757 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10692045 39 15195028041145204509 10864689 126 18260256457107122723 10928967 22 18412536622066142046 11135926 11 17909815862710124844 117089 54 18199200507338795614 12166972 35 17894912944725408598 12422481 6 17346610690111067517 12633257 1 15267062605405330617 13673619 4 17968089863666157293 13690498 29 18040710360144016613 13782708 43 18114737270028742715 14251764 30 18408323293439354251 14347424 109 18059014003410800577 14420673 8 18335419084993171435 14931854 50 13406787813781484767 14950920 106 14979086207649103826 15064981 113 14129325270605221538 15510800 12 18201726111275025950 15721738 202 17775012331630776232 16991981 162 14492680839539875439 1813 80 18342462555631774853 19246450 95 17917720046470996849 19438510 23 9187181598847220272 20775438 99 16881322807557412019 208703 8 18409726240665585634 21033648 29 11815348160342393445 21585483 132 17534330155893353386 22122407 14 12463276059669608827 23569914 2 13109019046111821067 2748736 6 9583526399492448371 3862424 121 16734686384350246195 392239 28 16271913935429144002 4107672 100 17313656059026138429 42767 28 14345796067192545207 439807 62 18260267447247593655 4461854 278 17632576076663155174 46194498 28 17314500633579220189 474113 269 18057876043874464679 4756326 101 14620516654739615243 484985 159 18263638472979398545 54039377 194 18411984646476647334 58260988 647 18188777279357526891 6695519 79 15911890875287301726 6697151 62 18198037323221587749 7970288 3 18410292501733012450 8863177 126 18189614024606655395 9849439 229 9583518698447028112 999808 66 18342171159227589746 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 635.88 19.47 4.06 2.16 3.18 2.39 -1.59 -25.27 4.17 1.5 1.11 0.67 -0.56 1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1375.732 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 109 64 70 38 31 75 61 62 9 36 47 105 89 20 87 122 30 121 25 106 96 113 99 41 27 49 59 118 45 23 82 103 115 86 73 84 14 95 35 42 34 37 58 54 56 101 74 104 92 112 5 83 67 10 80 8 79 111 39 124 76 46 55 66 93 21 72 97 32 90 7 48 102 19 94 91 57 22 65 15 71 4 120 108 60 68 26 33 63 85 3 16 69 52 119 107 98 13 114 81 50 44 77 29 110 18 53 28 88 51 11 43 2 117 40 100 17 116 6 24 78 123 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.08 10 0.33 11 0.41 12 0.45 14 -0.14 15 0.27 16 -0.09 17 0.17 18 0.72 19 -0.05 2 -0.34 20 -0.15 21 -0.15 22 -0.11 23 0.05 24 0.08 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 0.28 33 0.96 4 -0.57 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.36 7 -0.81 8 -0.49 9 -0.58 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 5 1 16 17 19 22 rings 6 14 20 21 24 25 26 rings 6 23 27 28 29 30 31 rings 6 8 9 12 16 17 18 rings 33 1 0 1 0 0 0 0 1 4