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-1.51 -1.5005 -2.3967 -1.0262 -1.7317 -0.1561 1.1496 0.4559 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013D668B0000002E Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.4581 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.989 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11093857 51 17693083485739943273 11828042 140 18337657711873316704 15705408 1 18339625846266018279 15803439 3 16753811963728303127 15979999 66 18411411847777743623 21344244 246 17985826162431443355 21716022 299 17845091943210749081 21792965 302 18412258424481514705 4017518 198 17623002809050454648 4046055 25 18343587308976910887 4066623 53 18411414024957202701 4353968 344 18267307517812800622 4394409 98 17687483664124173628 4567818 161 18196380436132816398 563151 97 17900842460880031994 57591035 28 18409161126064666901 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 850.21 20.81 9.97 2.87 11.42 21.68 -0.04 -22.1 -21.46 1.68 -5.13 -3.51 1.58 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1799.266 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 481.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 46 99 33 69 91 65 83 49 32 14 22 73 96 88 75 66 94 40 95 67 70 48 87 63 79 84 50 7 23 57 101 18 76 78 74 28 60 59 71 45 38 36 37 24 100 4 97 72 5 13 81 62 90 77 56 64 80 3 35 29 86 43 20 47 42 41 102 6 51 19 39 55 68 27 89 16 17 61 31 53 92 11 34 58 9 10 30 15 12 2 44 54 93 1 98 21 52 25 85 8 82 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.12 10 -0.81 11 -0.73 12 0.05 13 -0.41 14 0.3 17 0.27 18 0.27 19 0.27 2 -0.08 22 0.71 23 -0.24 24 -0.15 25 -0.15 27 0.44 28 0.09 29 -0.15 3 -0.57 30 0.11 31 -0.15 32 -0.15 33 0.63 34 -0.15 35 0.14 36 0.04 37 0.56 38 -0.15 4 -0.02 40 -0.15 41 0.16 42 0.87 43 0.28 5 -0.43 55 0.37 6 -0.57 62 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.43 70 0.15 74 0.15 8 -0.43 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 cation 1 11 donor 1 12 cation 1 13 acceptor 1 3 acceptor 1 6 acceptor 3 19 20 21 hydrophobe 5 12 23 24 25 26 rings 5 2 36 38 40 41 rings 5 4 13 30 34 35 rings 6 10 14 15 16 17 18 rings 6 24 26 28 29 31 32 rings 44 1 0 1 0 0 0 0 1 2