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1 1 1 1 1 2 1 2 1 1 1 8 9 13 10 41 2 1 9 2 11 8 42 2 1 12 5 22 23 47 1 1 2 5 10 1 2 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 73 74 75 76 77 78 -6.2497 0.069 2.2341 0.7113 0.4763 -3.0317 3.0286 -1.3875 -0.9096 -0.2254 -2.0818 -0.2822 -2.1076 2.5267 1.7614 2.9537 0.7067 2.6279 3.7065 1.5682 3.7332 0.4591 -0.5431 -4.3551 -2.5655 2.8854 3.4045 4.3712 1.3148 4.3895 -5.0775 5.0307 3.1322 2.0872 5.038 -5.3347 -5.4889 -6.0035 -6.1575 -6.415 -2.106 -0.4027 -0.6044 0.4644 -2.5287 -1.7352 -1.2412 -2.4512 -2.984 -1.4379 -0.0274 1.358 1.4116 -0.1625 0.3498 -1.1881 -1.0743 -4.2875 -4.9901 -2.6175 -3.1871 -1.5348 3.8158 2.6988 2.0588 4.3746 4.2274 0.5063 4.3989 5.5423 3.7359 5.5556 1.8733 1.1647 -5.0237 -5.294 -6.4772 -6.9351 -2.4022 0.9315 -1.1398 -4.482 -1.8153 1.37 -1.7569 -0.8123 0.6563 -1.8307 1.6387 -2.305 -1.0331 -0.8754 -1.2789 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2.7403 2.5434 0.9265 -1.812 -3.4294 -2.8813 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396551100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.994 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10974685 15 17749376118823037791 11093857 51 17894917321371039822 11115154 58 17845670152376370897 12156800 1 14533199333292260192 12788726 201 17697064460866751572 131258 43 14907920284047111108 13726171 33 16298971808651296717 13782708 43 15769770248316400405 14068700 675 15913058573224642782 15001296 14 18129365155539174159 15324884 4 17763199320551772914 17138139 8 18196949781371941576 17909252 39 17987810720805653063 19311894 1 17415298138474822297 19319366 153 18189061906318564122 20775438 99 17844792871025331951 22393880 68 18337100199522285997 23559900 14 17704352165263623869 27425 322 14997144621347212006 376196 1 17695598012264901512 4058900 60 16878232969577397077 513532 50 17989199348573872224 57527295 17 18198923443271631792 57527358 35 16917078732409149545 86090 222 18262516017752119041 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 783.36 12.71 4.25 3.71 20.1 1.21 -0.65 -1.73 13.07 -2.87 -3.27 -3.02 -2.01 1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1695.308 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 432.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 44 9 72 62 49 56 59 22 7 36 45 60 51 30 55 37 5 68 43 24 67 14 66 73 33 70 4 42 74 31 25 6 57 54 64 23 3 71 13 48 46 41 27 2 18 12 38 8 34 35 19 53 50 21 26 29 28 16 61 17 58 52 69 47 40 32 63 15 11 65 20 10 39 75 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.68 40 -0.15 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 34 rings 6 19 21 28 30 32 35 rings 6 31 36 37 38 39 40 rings 40 3 3 0 0 0 0 0 1 1