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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 1 1 1 1 1 1 1 1 1 1 1 4 1 6 5 12 2 1 8 9 11 18 41 1 1 17 16 19 25 55 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 -0.084 5.0148 4.5375 -0.3029 -1.7804 0.5689 -2.6767 -5.1109 -4.1513 2.0478 -4.7969 -0.0795 2.2623 1.204 -4.875 -4.5816 -4.5763 -5.042 -3.6162 3.5456 1.4228 -2.1416 2.7008 3.7628 -4.2108 -1.2023 4.7055 0.2825 0.263 2.9377 1.1188 0.8624 5.2993 6.6922 -1.9104 -2.1051 0.3042 0.3886 -2.5451 -2.3919 -6.131 -4.4457 -4.2784 2.5892 2.4211 -5.5244 -3.8162 -0.3208 0.9591 -0.6751 -4.1458 -5.8668 -3.6226 -5.3357 -5.5882 -5.8356 -5.185 -4.0919 -3.9691 -3.6766 -1.7864 -2.0547 -3.2512 -4.1552 -4.9735 -1.5987 -1.2383 4.6967 5.6715 4.6771 0.3114 -0.6961 0.3154 0.2821 2.4131 3.993 2.6016 1.1549 2.1449 0.7111 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-2.1384 -1.8243 0.9207 -0.0949 -0.6824 0.4458 0.1165 -1.5236 -1.7727 0.3559 -2.4714 -1.2516 -2.2691 1.7671 1.7878 0.239 0.1002 -1.3748 -0.2122 -1.6215 2.5399 2.6419 2.0421 0.6557 1.472 -2.5885 -1.8498 -3.2269 0.9532 -3.7627 -3.1667 -2.6694 3.514 2.5438 3.3862 1.395 -0.1422 0.6501 -0.5116 -1.9645 -0.4106 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000151C800000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.2627 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.551 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11285246 1 16047066839685145703 11578080 2 17759801842116528294 12156800 1 18338216237603884440 12788726 201 18341615944631471090 131258 38 17977071623693137202 13617811 41 18187357724142725741 13726171 33 18059585646046031457 14932702 115 18057591093387795537 15297060 5 17985823727369732979 15406563 228 17969791958921518820 15420108 30 16968012243198451322 15968369 153 17631438133425336456 16112460 7 18040152890447298678 161222 10 18055099591206960677 19319366 153 18117561726580090387 20511986 3 18042117679298561501 20609170 92 18055077825199538424 20764821 26 18410854365476290201 238918 7 17626357367296651121 3052486 1 18339068303127608131 3493558 16 17610628887478467676 354706 132 18336273370614723996 4066623 53 18124588936946692877 463206 1 18194683666221444593 469060 322 17971507128725526305 5171179 24 18059001925698844785 7226269 152 18191031307689694574 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 682.1 12.38 5.51 2.34 1.63 1.37 -0.03 4.7 -5.61 -6.21 1.66 0.99 0.41 -1.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1371.273 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 402.4 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 6 84 42 87 68 1 21 51 7 85 18 12 100 83 2 29 93 105 57 90 5 44 82 52 9 86 103 3 35 10 22 94 67 96 30 28 43 99 11 65 104 63 17 77 38 97 60 61 92 27 14 101 73 58 76 88 47 33 24 71 72 106 4 25 74 81 69 78 41 66 59 79 23 15 20 70 31 34 45 46 80 98 54 40 64 37 8 107 48 95 26 16 50 49 56 53 32 36 75 13 39 62 89 102 91 55 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 16 1 -0.36 10 0.14 13 -0.14 14 0.08 2 -0.23 20 -0.14 21 -0.14 23 -0.14 24 0.08 27 0.14 28 0.14 3 -0.57 30 0.14 33 0.66 34 0.06 4 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 18 hydrophobe 1 25 hydrophobe 1 3 acceptor 3 29 31 32 hydrophobe 6 1 4 6 10 13 14 rings 6 13 14 20 21 23 24 rings 34 3 3 0 0 0 0 0 1 1