13804 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 15 15 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 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 12 -1 15 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 9 10 14 14 14 15 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 23 23 23 24 24 26 26 26 27 27 27 28 28 28 29 29 30 30 6 8 10 11 7 8 12 13 20 21 18 38 19 39 22 29 25 55 21 24 25 23 26 27 28 25 31 31 56 57 19 20 32 21 33 22 34 35 36 37 29 40 41 30 42 43 44 45 46 47 48 49 50 51 52 53 31 54 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 4 19 20 32 1 1 19 5 21 18 33 2 1 20 3 18 22 34 1 1 21 3 14 19 35 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 50 51 52 53 54 55 56 57 -3.6594 -3.8577 1.1049 0.2166 1.6025 -2.4787 -3.1721 -3.389 4.5271 -3.2646 -5.0481 -3.1857 -5.361 2.7054 0.1617 4.6943 4.8586 -0.1449 0.9982 -0.2399 1.934 -1.1248 -1.2801 2.1537 4.008 0.7039 0.3873 0.9802 -1.7868 2.7967 4.1597 -1.0666 0.6314 -0.5755 2.6106 -0.8944 -0.9753 -0.5311 2.3737 -1.4085 -1.828 1.1547 0.1397 0.5629 1.7662 -0.3037 1.4218 0.2404 0.722 0.7765 2.0416 -1.69 -1.2807 2.371 -3.9096 5.7917 4.4701 1.2534 -0.7985 2.6966 4.0719 1.9259 2.2032 -2.2803 -0.1869 1.5237 1.0056 1.7855 -0.0054 -0.971 1.0945 -3.8614 -0.2716 -2.1107 2.7854 1.8098 2.8824 2.2035 1.8082 -3.7453 0.2741 0.8155 -5.2408 -3.6765 -2.7948 -2.3843 -0.7765 -1.0352 2.475 0.7829 3.8753 3.0101 1.7008 0.8318 4.6704 1.3338 -3.8885 -4.5488 0.4865 -5.9993 -5.3623 -5.2898 -4.3332 -3.956 -2.6299 -2.8361 -1.8082 -3.0244 -2.2243 -1.5705 -1.4239 0.5579 -2.3251 -2.7228 1.3697 -0.7549 0.8126 -1.6992 -2.6541 0.8016 -0.6572 0.6851 -1.1178 2.9191 1.164 -1.8548 -0.7381 0.2323 -0.4733 0.261 1.6748 -1.1978 -1.3823 0.3188 -0.2524 0.9365 -0.808 1.2042 -0.253 -0.8716 1.0335 -1.2133 -0.373 1.7101 1.1774 -1.6982 -1.2674 0.6394 -0.5594 2.002 0.4659 -1.5302 -2.6655 -1.8878 -0.3006 1.5563 -0.3213 -1.9495 -0.6147 1.5698 1.2577 1.3087 -2.2754 -0.7923 -1.0741 0.7027 -0.8969 2.465 3.507 1.3399 2.3847 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000035EC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.1095 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.206 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 17846783966208397998 12156800 1 17323293415192023046 12422481 6 18122062001000511946 12633257 1 18060420175139210000 12788726 201 17626688324897234593 13122387 1 18411132541369594710 14117953 113 18194955254082634901 14251757 5 18122068864732940054 14840074 17 18261965063151867936 15297060 5 18202572769529915458 16067690 210 15266219103597873235 16120349 306 18342167843475739410 161222 10 18267603449084121692 17921350 177 17694233561558486638 19930381 70 15457322741293470549 20764821 26 17907009582744619862 21344244 246 18124579900821117213 22113638 7 18266446775478380455 3027735 51 18052510228559491565 3052486 1 18270136693767392540 445580 8 18337676321338381923 46194498 28 15647915858092216285 6287921 2 17983581805791014819 7064713 232 18201434731697061752 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.18 8.75 6.03 2.01 1.38 5.89 0.15 -0.3 2.61 -0.23 -2.11 0.23 -0.82 -2.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1114.75 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 60 63 36 85 79 52 40 82 11 25 67 15 59 29 43 98 13 47 49 44 58 87 18 56 24 78 19 69 90 96 2 103 27 71 100 84 68 92 32 97 99 94 101 23 14 74 28 17 61 41 83 9 33 31 81 6 3 35 48 73 10 65 95 77 50 38 91 64 57 76 8 88 53 21 55 86 54 39 46 12 102 62 89 66 4 34 93 72 104 7 80 20 70 26 42 22 75 16 45 51 37 30 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 1.51 10 -0.77 11 -0.7 12 -0.95 13 -0.95 14 -0.47 15 -1.01 16 -0.66 17 -0.85 18 0.28 19 0.28 2 1.44 20 0.28 21 0.58 22 0.28 23 0.5 24 -0.04 25 0.84 26 0.5 27 0.5 28 0.5 29 0.28 3 -0.56 30 -0.14 31 0.49 38 0.4 39 0.4 4 -0.68 42 0.15 5 -0.68 54 0.15 55 0.5 56 0.4 57 0.4 6 -0.55 7 -0.55 8 -0.54 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 15 cation 1 16 donor 1 17 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 9 acceptor 5 3 18 19 20 21 rings 6 14 16 24 25 30 31 rings 31 4 4 0 0 0 0 0 1 3