10257526 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 17 17 8 8 7 7 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 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 2 3 3 4 5 5 5 6 7 7 8 8 9 9 11 11 11 12 13 13 13 14 14 14 15 16 16 16 17 17 18 18 18 19 19 21 21 22 22 23 23 23 24 24 24 25 26 27 28 28 29 29 30 30 31 32 32 33 33 34 35 35 35 36 36 37 37 39 40 40 40 27 31 20 35 20 6 15 19 12 9 38 10 38 10 68 12 14 15 13 16 41 42 17 43 44 20 18 45 46 21 22 23 47 48 27 28 25 49 26 50 51 52 53 25 26 29 54 55 32 31 56 30 33 36 38 34 34 57 37 58 59 40 60 61 39 62 39 63 64 65 66 67 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 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 63 64 65 66 67 68 3.7143 5.6703 1.325 1.8618 2.9598 2.8992 -2.9142 -2.7122 -1.8646 -1.706 1.3933 1.9768 1.7584 0.3316 2.0377 1.6868 -0.954 0.5171 3.8155 1.7519 -1.7928 -1.2984 0.418 -3.3207 -2.9762 -2.4817 4.2354 4.2588 -4.5485 -4.5907 5.1221 5.0986 -5.7091 5.5419 1.0083 -5.7939 -6.9123 -3.4148 -6.9547 0.5624 0.8391 2.5859 0.2025 0.5713 1.5645 2.6266 0.6178 -0.4213 -1.5381 -0.6929 0.2703 -0.4291 1.3267 -3.6191 -2.7404 4.0181 5.4353 -5.6966 6.2142 0.2048 1.897 -5.8499 -7.8162 -7.8917 -0.3151 1.3503 0.314 -1.2266 -1.3464 3.7453 1.8201 1.2668 -0.5572 -1.8826 1.99 -0.2609 1.4917 0.1621 -1.5506 -2.5242 -4.005 -1.7044 -0.3603 -4.4939 -1.1799 -3.852 0.3045 0.9382 -2.0414 0.1639 -4.3643 -0.2157 -1.5593 0.6458 0.0535 1.446 0.2838 0.7964 2.3365 0.9441 0.2441 2.0855 3.1495 1.2693 0.717 0.8542 1.2296 3.9604 -4.2872 -4.5117 -2.7483 -1.1517 -5.5839 -4.2839 -2.762 -4.0743 -3.0908 0.8409 -5.4488 -3.8972 -4.1305 -2.245 1.6937 1.6437 0.7634 -0.1518 2.7707 3.1139 3.608 1.6698 0.6859 1.5969 3.5027 3.9889 4.9848 2.0863 2.4673 -0.5617 -0.8986 -3.0586 -0.3719 -0.1579 2.2096 2.0651 2.8781 2.8205 -1.7049 -0.9315 -0.8407 -2.7158 -1.3179 0.6092 -2.1074 1.3551 0.2912 -1.8665 -1.4005 -2.2549 2.7831 -0.9886 -0.8411 -1.6955 1.5975 -0.3767 -0.4094 0.8872 0.2617 2.2359 -1.182 1.568 -1.3269 1.4111 -0.6578 1.7164 0.6386 -0.1288 -1.3657 -1.3515 -3.0237 -3.632 0.6055 1.134 1.3889 0.8342 -1.2815 -2.8459 2.802 3.2953 3.3469 -0.2941 -1.8291 -1.4157 3.2536 -2.195 2.0779 -2.0701 -1.7743 2.4208 -1.2591 1.0468 0.3401 0.6313 -0.4198 3.3963 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009C847600000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.2001 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 10190108 129 18263365807317910366 12633257 1 18040994085182307071 13383668 90 8857643344852268176 14400156 162 17897701216879297034 14840074 17 18341050804308493436 15274700 34 17170982494067110963 17809404 112 18187943767258896291 19315092 285 17986389988362845642 20511986 3 17988915653104500517 20764821 26 14562826408425982675 23559900 14 16372728088414928327 35225 105 17834432216096641323 42767 28 16128662967719285088 4616759 239 17472667688428522336 7288768 16 18339922722542115474 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 785.3 13.34 4.88 3.14 11.2 3.78 0.86 -11.45 5.03 -5.73 1.04 0.04 0.61 -1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1700.18 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 433.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 3 51 19 93 60 20 8 58 72 38 42 24 57 16 64 69 90 76 31 33 61 80 54 94 83 12 89 39 14 4 1 87 40 75 22 96 77 5 35 37 71 26 82 63 92 88 84 2 25 74 32 52 28 43 10 29 50 55 73 13 53 41 66 70 95 15 91 17 27 46 30 34 48 86 68 62 65 7 9 18 6 47 59 49 81 36 21 79 45 23 56 44 67 11 85 78 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.18 10 -0.42 11 -0.18 12 0.11 13 0.18 14 0.32 15 -0.24 17 -0.14 19 -0.02 2 -0.18 20 0.81 21 -0.15 22 -0.15 25 -0.15 26 -0.15 27 0.18 28 -0.15 3 -0.43 30 0.05 31 0.18 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 -0.15 37 -0.15 38 0.46 39 -0.15 4 -0.57 49 0.15 5 0.59 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.71 62 0.15 63 0.15 64 0.15 68 0.27 7 -0.71 8 -0.23 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 9 1 23 hydrophobe 1 4 acceptor 1 6 acceptor 3 7 8 38 cation 5 5 6 11 12 15 rings 5 7 8 9 10 38 rings 6 17 21 22 24 25 26 rings 6 19 27 28 31 32 34 rings 6 29 30 33 36 37 39 rings 40 0 0 0 0 0 0 0 1 2