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1.3766 -0.6598 2.223 1.2717 0.35 -1.8204 0.2612 -2.3388 -0.3553 -0.2035 -0.276 -0.0485 0.3974 -1.0088 -0.4974 -1.7239 -2.0206 -1.1169 -0.0481 -0.3556 -0.9725 1.0103 -3.4121 2.1896 2.3634 -4.4744 -0.4627 0.7991 1.4201 0.6406 -1.0261 -1.4683 -1.0344 -2.1142 3.7385 2.7008 3.0523 0.3813 0.6714 2.2729 1.8011 3.2534 2.1522 1.3442 0.3935 0.1506 -2.4688 0.451 -1.6907 -2.4859 -1.0886 -1.0329 0.6982 -0.0764 1.3315 -1.8785 -1.0263 -1.1342 -1.4512 -2.5207 -2.1094 0.9482 -0.0681 -0.7727 -1.2874 -0.3857 0.4732 0.0421 0.9164 -3.4582 -3.6735 3.0595 -3.9372 -4.3099 -4.529 -5.4581 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A71B6500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.634 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.165 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 18337382747871906453 10842077 115 17912367833882479154 11146851 88 18261115119737692062 12758862 65 17917996054107358826 14040221 15 18200583835116611927 14040221 178 17416376940223114050 150020 26 18192170367597644538 15082195 135 18272933816958100407 15160629 35 15140678090441489675 15351339 4 18263643974726919072 20554085 129 17022896818762495579 21133410 127 17682965757554532612 27425 322 15141546751750721468 4371632 12 17915175938997640027 45266715 3 18200305640777795680 508706 21 18117848925777560842 6086070 43 18271538575773526206 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 752.68 20.58 5.82 3.7 38.96 0.84 1.69 4.32 19.62 -7.44 -4.38 -0.61 1.28 5.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1491.494 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 447.2 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 91 84 20 74 10 48 37 35 108 11 102 6 72 88 41 85 67 105 66 106 81 87 113 39 24 49 27 63 71 33 65 90 22 34 94 54 7 109 26 116 95 103 97 18 92 28 36 82 30 8 86 16 12 83 46 38 29 61 77 19 40 21 43 96 104 68 78 5 115 45 89 62 53 60 98 70 99 79 13 3 114 69 51 15 112 23 14 111 42 59 25 110 76 4 93 44 73 101 47 31 80 17 52 107 64 32 100 58 75 1 9 50 56 55 57 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.68 10 0.45 13 0.2 14 -0.28 16 -0.29 17 0.14 18 -0.29 19 -0.14 2 -0.57 20 0.42 21 0.14 22 0.14 23 0.14 24 0.42 25 -0.15 26 0.14 27 -0.29 28 -0.29 29 -0.14 3 -0.43 30 -0.29 33 -0.15 34 -0.29 35 0.14 36 -0.14 37 0.71 4 -0.68 5 -0.57 51 0.4 55 0.15 59 0.15 6 0.28 67 0.15 71 0.15 72 0.15 73 0.15 8 0.06 80 0.15 81 0.15 84 0.15 85 0.4 9 0.14 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 15 1 1 acceptor 1 1 donor 1 11 hydrophobe 1 12 hydrophobe 1 15 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 26 hydrophobe 1 31 hydrophobe 1 38 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 4 21 23 27 28 hydrophobe 6 3 22 24 34 36 37 rings 38 7 7 0 5 5 0 0 1 5