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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 7.6927 -2.0588 -2.8875 -4.0487 -1.0471 3.3939 -4.5461 -1.2781 2.3209 4.565 -3.6994 -2.2348 -4.6839 -5.0326 -1.1702 -4.1357 -4.0169 -4.1697 -6.3789 -3.9113 -1.0048 -1.6371 -0.6621 -1.6425 -0.9978 -3.5553 0.6588 -1.2655 1.0112 0.0527 3.4291 5.8701 6.1434 6.8834 7.43 8.1701 8.4434 -3.7892 -2.0694 -5.7176 -4.588 -5.2065 -1.1673 -0.1728 -3.4652 -5.1409 -4.1613 -3.7838 -4.4744 -6.2877 -6.7909 -7.1039 -3.1022 -4.8207 -0.897 -1.6612 -2.6262 -1.0704 -0.0315 -1.0395 -4.36 -3.379 -2.6436 1.3484 -1.9538 0.3182 2.5 4.4451 5.4156 6.684 8.9593 9.445 2.1217 0.7378 0.3072 -2.8651 2.7226 0.6773 -0.6662 2.804 -1.3518 -1.3455 1.551 1.1128 0.3594 -0.2817 2.1715 2.6354 -0.547 -1.9943 -0.9439 -2.3748 2.1818 4.2176 0.7516 -0.198 -0.1926 -3.8388 0.3834 -1.5398 -0.9605 -1.917 -0.5435 -0.9344 0.4178 -1.8815 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2012.11.26 50.797 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 16271921628111399020 10674148 151 15213293141270030775 11135926 11 12396289357919761736 11524674 6 16587739828634931474 12104220 1 18334576828667862146 13782708 43 15936408970784066014 14674994 50 17240491350393211746 15183329 4 8070027744837630520 15338160 23 17917712357525261160 16114785 44 18118123559531232789 18336668 15 17846778529064331825 19611394 137 18260829336998006042 21756936 100 16558460882075041732 23198884 109 10303806567001187904 23559900 14 13984957267537021086 392239 28 18113904870531915726 4015057 19 12685104695716989406 469060 322 18412266094934441957 5085150 59 15068337909025248408 5104073 3 18341038637625622858 6009941 240 17822003229551020231 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 704.9 18.89 3.6 2.6 52.65 1.22 0.84 -5.39 5.43 -3.94 1 -4.01 -0.01 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1472.228 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 399.5 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 3 32 21 28 94 71 16 40 115 68 78 34 96 18 75 100 93 73 91 42 51 54 50 98 69 79 61 63 86 14 39 41 95 80 72 23 4 29 43 116 81 119 74 77 67 48 66 24 62 64 108 26 110 38 70 33 60 17 118 57 120 114 89 82 37 8 20 27 85 112 25 111 121 65 52 117 99 87 45 53 49 122 12 113 46 9 97 10 56 47 106 105 107 15 30 11 88 44 35 36 19 13 109 6 90 55 76 92 31 22 2 101 1 59 7 83 58 102 103 84 104 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.19 10 -0.55 12 0.28 13 0.3 14 0.3 15 0.3 17 0.28 18 0.57 2 -0.56 20 0.06 21 0.54 22 0.3 23 0.09 24 0.08 25 0.28 27 -0.15 28 -0.15 29 0.12 3 -0.36 30 -0.15 31 0.69 32 0.12 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 -0.15 4 -0.57 5 -0.57 6 -0.57 64 0.15 65 0.15 66 0.15 67 0.37 68 0.37 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 8 -0.66 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 6 23 24 27 28 29 30 rings 6 32 33 34 35 36 37 rings 37 3 3 0 0 0 0 0 1 3