69933439 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 8 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 18 19 19 20 20 20 20 21 21 21 22 22 22 23 24 24 24 25 25 25 26 26 26 6 7 8 39 11 42 16 25 16 8 10 27 9 11 28 9 29 30 31 12 32 33 13 34 14 35 36 15 37 38 16 40 41 17 43 18 44 19 45 46 23 47 21 22 48 49 23 50 51 24 52 53 54 26 55 56 57 58 59 60 61 62 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 1 1 1 1 1 1 2 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 1 1 1 6 1 10 8 27 2 1 7 1 9 11 28 3 1 8 2 9 6 29 2 1 11 3 7 13 34 3 1 15 13 43 17 18 44 1 1 19 18 47 23 21 54 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 60 61 62 -2.1942 -2.817 -5.495 4.1365 2.6814 -2.0245 -3.5107 -3.1515 -4.2666 -0.6198 -4.1716 0.4382 -3.3996 1.8493 -3.226 2.9038 -2.0794 -0.7246 -0.0957 2.9809 2.0568 3.8976 1.1443 4.7747 5.2463 5.6663 -2.167 -3.3997 -3.3969 -4.724 -5.0493 -0.4414 -0.5063 -4.2316 0.2649 0.3522 -3.9477 -2.4384 -3.5941 1.9459 2.0422 -5.9141 -4.1474 -2.1201 -0.7786 -0.1007 -0.6699 3.5955 2.3757 1.4858 2.6637 4.529 3.287 1.5278 4.1444 5.4004 5.215 5.2425 6.1657 6.3317 5.0683 6.2852 0.864 2.438 -0.6864 2.3227 1.5688 2.2776 0.486 2.7019 1.7796 2.5417 -0.3856 2.1185 -1.6979 2.4224 -2.5827 2.0445 -2.9373 -2.4837 -3.4817 -2.4691 -2.2069 -1.2878 -3.3586 -1.5931 2.0185 -0.4133 2.759 -0.052 3.7635 2.1662 1.6406 1.9788 3.6073 0.1391 2.6424 1.0461 -2.3045 -1.4789 2.6614 3.4943 1.8625 -1.2319 -2.9817 -3.6014 -1.5001 -2.3611 -4.3589 -3.3546 -2.7094 -1.2882 -2.0053 -1.0586 -0.4005 -4.1369 -1.8371 -2.4698 2.6445 0.9578 2.2366 -0.1615 0.4716 -0.6529 0.2454 -2.2654 0.419 0.5303 2.1543 0.0251 -0.1941 -0.9082 -0.4701 -0.485 0.8566 0.5346 1.0452 0.0343 -0.1635 1.0495 -0.7638 -0.2998 0.6285 -0.3786 0.8153 -0.7109 1.1257 -1.9259 1.3814 -2.2799 1.0012 -1.1438 -0.8132 0.4486 -1.222 -1.4096 -0.7168 1.8174 1.4831 0.748 1.7797 1.521 -2.8055 -0.1719 -0.8875 1.1062 -0.5843 -1.6235 0.1758 -1.1936 0.9189 -0.1712 -1.2619 0.6401 1.707 0.1554 -0.9136 1.78 -2.789 -1.7224 2.2781 1.6501 0.8316 -1.4478 -2.5206 -3.1502 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042B197F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.8119 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18189630358104207670 10864689 126 18196375806295052356 12422481 6 18125691644288568194 13122387 1 18122057602969883203 13402501 40 18341053016553423170 13615921 28 17417822707455355112 13617811 41 18114748230484641445 14114211 80 17983310239741491507 14251757 17 18272094872742912842 14647877 51 18342175570928817914 14790565 3 17040076442933646261 17093844 170 18267868457578257920 17977149 70 18410015463947875464 20642791 35 18411984641828284483 20764821 26 18264752325170413322 23559900 14 18408605837874257525 238918 7 17984970743059922490 24941158 1 16629947924420752410 3027735 51 18052513729237379911 3052486 1 18261105280104279906 338550 245 18262519303170134332 5047190 48 17547567545277427184 508706 21 18337107985839109338 6433294 58 18265891346318344194 6823239 73 18341046329263034792 9543594 6 18410294726388427734 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 505.72 11.23 5.27 1.67 5.55 1.39 0.45 -1.74 2.5 0.1 -0.45 2.01 -0.34 3.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 981.911 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.9 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 2 57 112 86 129 104 72 113 111 4 28 116 8 53 12 42 67 66 87 127 97 75 78 59 35 89 107 27 22 65 31 74 38 118 71 33 81 73 47 37 41 21 126 92 1 102 83 114 80 63 99 121 117 40 109 106 26 13 5 60 124 76 3 125 17 44 49 36 54 6 88 51 61 115 10 46 24 119 108 95 98 96 62 50 130 23 14 69 103 122 34 56 105 120 45 39 16 68 30 110 131 20 84 128 85 90 101 25 9 64 58 123 19 94 91 79 43 48 82 93 100 55 52 15 70 77 11 32 7 29 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.56 11 0.28 13 0.14 14 0.06 15 -0.29 16 0.66 17 -0.29 18 0.28 19 -0.29 2 -0.68 21 0.14 23 -0.29 25 0.28 3 -0.68 39 0.4 4 -0.43 42 0.4 43 0.15 44 0.15 47 0.15 5 -0.57 54 0.15 6 0.28 7 0.28 8 0.28 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 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 5 acceptor 5 1 6 7 8 9 rings 5 20 21 22 23 24 hydrophobe 26 4 2 2 2 2 0 0 1 1