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-3.1008 2.6291 -3.5645 -1.5534 -1.3563 -2.5931 -2.494 1.3613 0.7434 -0.7489 0.3493 0.9687 -0.6624 -1.1593 -0.9933 0.2333 1.5412 -2.553 -1.8178 -2.0109 -0.7893 -1.5659 3.0429 3.2519 0.4858 1.5815 3.6264 3.8235 2.6771 2.4825 3.1093 2.5923 -1.33 0.0052 -1.6774 2.2708 -1.5845 1.2493 -3.2497 3.8292 -3.6503 3.3176 -4.4738 1.8615 -1.65 -3.4847 -3.3202 1.1761 2.4498 0.9294 1.2293 -0.9491 -1.1954 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03965C7E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 149.2222 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.077 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18341898545089852906 10974685 15 17967799545141040997 11007060 377 18042706042188293140 11093857 51 18113344102596161846 11285246 1 18271818894860397385 12156800 1 14171753483175337416 12166972 35 16128664033113780212 13782708 43 16486976137795051798 14068700 675 15482397452468871692 14347329 18 17676779746269489546 15001296 14 18129362939183003533 15082195 135 17603581933093801597 15324884 4 17692551304905856690 17909252 39 18059585718722273846 20775438 99 17774140431515140654 22393880 68 18335976498427526773 23559900 14 17846776282749086517 513532 50 17774710992730871392 86090 222 18337388352655885209 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 861.21 14.26 4.35 3.57 12.37 0.66 -0.27 0.15 -11.22 -1.18 3 -3.15 0.34 3.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1871.227 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 468.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 47 43 73 15 75 26 10 84 86 91 63 68 80 46 51 53 33 79 21 44 13 65 76 31 16 52 85 7 20 95 49 93 42 89 78 90 54 6 38 17 67 40 18 66 39 55 87 25 59 12 37 9 98 2 72 19 23 22 74 58 32 5 83 24 50 64 45 11 97 28 36 27 61 82 62 3 56 70 48 57 81 35 34 92 60 29 94 41 88 96 77 4 30 14 69 71 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 0.71 16 -0.24 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 24 0.41 26 0.27 27 -0.14 28 0.26 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 -0.15 42 0.28 44 0.28 5 -0.36 6 -0.66 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.4 79 0.15 8 0.05 80 0.15 81 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 8 16 17 20 22 rings 6 19 21 29 31 34 36 rings 6 20 22 30 32 35 37 rings 6 27 33 38 39 40 41 rings 7 4 5 33 39 42 43 44 rings 44 3 3 0 0 0 0 0 1 1