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-1.1716 1.1824 -1.517 0.202 -0.4529 0.9061 0.4928 -0.5553 -1.6608 -0.638 0.091 -2.8515 -1.8961 -1.8611 2.5981 1.7391 -3.1551 -2.707 0.9852 -0.1778 -0.4805 -5.0522 1.4409 -1.3778 0.3329 1.1477 -1.8915 -2.6772 -0.949 -3.0387 -2.7073 -3.6758 1.3228 3.7321 4.94 4.1118 -1.607 -1.9572 -0.7924 3.9147 1.1942 0.4847 2.2081 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CA86D00000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 174.5995 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.202 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11377469 6 17604735303426878534 12422481 6 17775284971332153296 12788726 201 17904807390024256007 14040222 75 17981346495137649945 15219462 58 18124021348281158430 19315092 285 17603586335767881072 19319366 153 17972323902592772465 20764821 26 18263658388600020113 3552219 110 17749395884331327200 392239 28 18338502119269911266 469060 322 17771876541568931286 57527293 21 17560804282053418046 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 844.58 10.44 5.41 4.75 0.76 9.54 -4.23 -6.69 7.79 -3.67 2.65 1.69 -0.92 1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1759.789 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 478.6 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 5 6 20 9 14 17 10 12 13 11 3 8 19 1 16 18 4 2 7 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.18 10 -0.57 11 -0.48 12 -0.73 14 0.3 15 0.34 16 0.28 17 0.12 18 0.57 2 -0.56 21 0.57 22 -0.14 23 0.06 24 -0.14 25 -0.15 26 -0.15 27 0.57 28 0.36 29 -0.15 3 -0.43 31 0.18 32 0.08 34 -0.15 35 0.08 36 0.66 37 -0.15 4 -0.57 40 0.66 41 -0.15 42 0.06 43 0.28 44 0.28 5 -0.36 59 0.15 6 -0.57 60 0.15 64 0.15 65 0.37 67 0.15 68 0.15 7 -0.36 75 0.15 8 -0.65 82 0.5 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 10 acceptor 1 12 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 19 20 hydrophobe 3 33 38 39 hydrophobe 3 8 10 40 anion 6 17 22 25 26 29 31 rings 6 24 32 34 35 37 41 rings 7 2 11 15 17 18 21 22 rings 44 3 3 0 0 0 0 0 1 4