11068109 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 8 8 8 8 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 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 6 7 33 24 25 24 6 7 26 8 27 10 28 9 29 30 11 31 12 32 13 34 15 35 14 36 37 16 38 39 18 40 41 17 42 43 19 44 45 20 46 47 48 49 21 50 22 51 52 23 53 54 24 55 56 57 58 59 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 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 1 1 1 1 5 1 7 6 26 2 1 6 1 8 5 27 2 1 7 2 5 10 28 1 1 9 8 31 11 13 34 1 1 10 7 32 12 15 35 1 1 18 15 46 20 21 50 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 58 59 1.7023 3.9572 -4.615 -3.2622 2.0977 0.6633 2.6011 0.033 -1.0658 2.5672 -0.858 1.9064 0.4991 0.8168 1.1188 2.2102 2.4722 0.4158 3.8375 -0.9188 -1.8751 -2.2297 -3.2619 -3.6795 -5.1325 2.6695 -0.0374 2.0417 -0.4278 0.7772 -2.0847 3.1267 3.9738 -1.714 1.9627 1.3064 0.5182 0.7314 0.0631 1.8061 0.4351 2.9717 2.2942 1.7005 2.4141 1.0301 4.0046 4.6355 3.9149 -1.3437 -1.5137 -2.7882 -1.3264 -2.6192 -4.1604 -2.8452 -4.331 -5.618 -5.8772 -0.0258 1.2745 -0.7211 -0.7817 -0.1982 -0.3222 1.0505 -1.6506 -1.9687 0.9977 -2.5102 1.8823 -2.8706 -2.1911 3.0345 -2.5386 -1.8624 3.7932 -2.2368 3.8822 3.234 1.8128 1.1531 -0.2231 -2.0136 -1.0835 0.473 1.9086 -1.6736 -2.4553 -1.742 0.2044 1.3531 -2.7197 1.7578 -2.651 -3.9581 -1.104 -2.4852 3.7366 2.6668 -2.2307 -3.6263 -2.1557 -0.7737 4.2973 -1.7419 -1.9297 -3.3176 4.4418 3.2432 3.8434 1.1898 1.8377 1.7789 1.0568 -2.758 -1.9878 -2.2849 -3.516 -1.8727 -0.3971 1.4703 -2.1491 -2.5739 -1.4832 -2.7502 -1.7655 0.0183 -0.5563 0.7807 -0.025 1.3107 0.2285 1.8438 3.1898 1.3159 3.7445 1.4196 0.4608 0.9107 -0.0044 0.465 -0.0651 -1.9053 -2.3558 -1.8679 -3.7471 -2.7814 -2.0686 0.5066 -2.8421 0.0785 1.8599 -0.7261 0.1217 1.1956 2.0528 -0.2601 -0.5387 1.1179 1.9566 3.911 3.0776 2.0583 4.7062 3.061 3.9004 2.2485 -0.5718 0.4444 0.9394 1.937 -0.0502 -1.0134 -0.0806 0.9151 -0.8181 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A8E2CD00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.6815 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11221954 11 17407124721336518373 12156800 1 17983297032759254386 133893 2 17096953285636018474 13402501 40 17987535847304777637 19930381 70 17916607439102878389 23419403 2 17534866815438454499 35225 105 17971203757193241295 539174 4 17968642908850416230 56638632 33 17822833373730756739 57091435 65 18410282627571161059 58250162 1 17333953961864239980 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.01 6.81 5.06 3.62 5.68 3.85 0.69 -3.31 -3.49 0.66 -2.37 -5 -2.11 -3.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 940.954 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 2 74 80 57 60 68 42 56 3 55 23 36 7 76 86 32 87 38 19 39 26 49 35 89 40 9 77 53 17 50 1 88 85 79 4 10 37 61 25 14 83 33 63 64 31 59 82 65 43 51 27 71 29 62 30 90 15 28 73 69 12 92 52 75 66 93 6 34 84 45 41 11 78 48 46 72 13 67 21 22 18 44 91 81 58 47 70 20 5 54 16 24 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.3 10 -0.29 11 -0.29 12 -0.29 13 0.14 15 0.28 18 -0.29 2 -0.68 20 -0.29 21 0.14 23 0.06 24 0.66 25 0.28 26 0.1 27 0.1 3 -0.43 31 0.15 32 0.15 33 0.4 34 0.15 35 0.15 4 -0.57 46 0.15 5 -0.05 50 0.15 6 -0.05 7 0.51 8 0.23 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 4 acceptor 4 20 21 22 23 hydrophobe 5 11 13 14 16 17 hydrophobe 25 3 3 0 3 3 0 0 1 1