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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 -0.2058 -6.2886 -4.7917 6.3668 4.9885 -0.693 4.6105 2.9366 -0.758 5.7517 6.977 6.4439 5.0334 5.8332 3.2774 2.3678 1.0219 -2.8254 0.6323 1.6194 -1.3338 -3.7948 0.0509 -2.9395 -3.2074 -1.4877 -3.8536 -4.6174 -0.561 -0.2669 -5.4986 -4.7349 -1.4906 -1.1965 -5.5574 -1.8085 5.6979 7.7992 7.327 7.0636 5.0559 4.3795 5.5242 6.8511 5.9863 2.6727 5.0603 1.3842 -3.8791 -2.9305 -2.1258 -3.0149 -4.2685 -2.6266 -2.1708 -0.7771 -2.0258 -3.2112 -4.6155 0.2108 -1.9781 -1.4416 -6.2431 -2.5326 1.7263 0.0615 1.7971 0.5497 -2.32 -2.2225 0.1762 -1.4727 -1.1998 -0.7187 0.1549 1.1506 1.4435 -1.1926 -0.1649 0.8703 0.5419 -2.3763 -0.7926 -1.7532 -1.9265 -1.1957 1.6078 -3.4805 -3.0647 -0.832 -0.2163 -1.1018 2.2087 2.0291 -0.0285 0.857 3.2308 3.0512 0.9509 3.6521 -1.5661 -0.4546 0.6924 2.0487 2.2244 1.7483 -0.4137 -1.5124 1.2075 1.9117 -2.603 -2.8131 -4.0358 -3.1702 -4.2081 -2.4363 -3.3433 -3.9842 -0.0084 -0.5358 -1.6624 -0.2544 -1.8404 1.5874 3.7088 3.3815 1.7866 4.4477 -2.1839 1.9858 -2.1585 -2.3936 1.8523 -1.6051 0.0037 0.0874 0.475 0.2451 -0.0899 -1.1058 -0.6008 1.6927 0.1207 0.2662 0.3852 -0.4913 0.3556 0.206 -0.5867 -0.346 0.5385 0.5872 -1.8331 1.6957 -1.3373 0.7767 -0.5615 1.8298 0.9079 -1.2061 -0.3703 2.021 -0.0834 0.921 -0.4502 -0.4779 0.8002 -1.181 0.1677 -1.4259 2.3979 1.9393 -3.0004 0.3075 2.7798 0.186 0.4639 1.6276 0.474 -2.7101 -1.8532 -1.9806 1.4858 2.4732 2.1261 -2.2121 1.5699 2.7013 -1.2163 3.0261 0.0189 1.0699 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0401527200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 151.9559 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18408041798111309831 10290309 65 18335985260082429767 10906281 52 18271537415689023563 11505856 67 17559422209086749064 12156800 1 16403999161402922685 12788726 201 18342172228832195914 13782708 43 13768189577008445752 14004853 49 17836961943560815505 14068700 675 18340767139156690916 14294032 229 18269291070774390088 14840074 17 18411992363762335482 14856354 85 18342740753743078767 14932701 244 15430027756070700477 14955137 171 18125170573960096563 15183329 4 18342453759532977614 15276724 80 18410013243086072484 15328829 1 18114760290895018908 19958102 18 18270965635678208190 21236236 1 18342460287909829752 21304303 64 17168431574690855836 21792964 463 17313684680514736612 21814621 53 16805598114612619064 23559900 14 17702942664318206608 25147074 1 18261675875294660618 2818148 4 17754187689122689671 350125 39 18411698794938791928 469060 322 17313396564990733453 504579 68 18114195120923306518 6009941 240 17313103038746974099 7226269 152 18412260627567369123 7237137 82 18409166623670070124 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 695.63 14.98 3.74 1.93 17.43 0.66 -0.26 -2 -1.23 -3.3 0.33 -0.28 0.38 -1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1500.563 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 385.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 52 108 31 110 48 90 89 23 76 97 57 79 54 87 45 68 65 101 46 96 93 98 67 69 107 99 104 24 36 91 58 60 94 106 62 16 49 80 105 63 51 6 53 40 73 88 11 83 61 42 34 100 13 59 15 3 86 82 20 38 103 44 66 56 30 70 92 47 28 75 95 41 50 33 81 5 109 27 14 35 55 25 17 77 102 71 37 19 39 21 22 7 85 29 74 2 9 32 8 64 72 43 18 4 78 84 10 26 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.18 10 0.37 12 0.28 13 0.37 14 0.28 15 0.41 16 -0.15 18 0.2 19 0.12 2 -0.19 20 0.16 21 0.57 22 -0.14 26 0.3 27 -0.15 28 -0.15 29 0.18 3 -0.19 30 -0.15 31 0.19 32 0.19 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.68 45 0.4 46 0.15 47 0.4 48 0.15 5 -0.68 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.84 8 -0.62 9 -0.48 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 3 18 24 25 hydrophobe 3 7 8 15 cation 5 7 10 11 12 13 rings 6 22 27 28 31 32 35 rings 6 23 29 30 33 34 36 rings 6 8 15 16 17 19 20 rings 36 2 2 0 0 0 0 0 1 1