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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 1.2757 -4.5399 -6.1717 -3.7127 0.2395 -1.6357 -2.7874 0.3241 -3.9849 -2.5311 -4.5936 -2.3766 -3.3271 -4.8671 -4.8713 -3.748 -0.2896 -1.6049 -0.345 1.6685 0.5663 -0.0861 1.9953 1.7363 1.084 3.2094 2.1137 2.5498 4.3647 3.2247 3.4404 3.8766 4.3219 5.5356 4.3953 5.5508 -3.9954 -2.2131 -5.4368 -1.4806 -3.198 -5.7773 -5.0553 -4.4786 -4.9387 -1.9758 -2.9343 -6.7111 -1.6365 -1.6313 -0.2571 0.3775 -0.7837 2.4381 1.2708 2.2821 4.3702 2.3331 3.7869 4.5642 5.355 6.4353 4.4074 6.4623 3.1596 0.629 1.8372 -0.3801 1.6801 1.5174 -2.2896 2.2781 1.4404 1.0185 -0.7769 -0.4712 -1.2917 1.4256 -1.4835 -1.2976 1.8172 -2.3585 -2.2745 2.6826 -1.2438 -3.2267 -2.1177 -1.1656 -3.1483 -2.0369 3.1182 2.6438 -2.6851 -1.3107 3.5151 3.0407 3.4763 -2.6073 -1.2328 -1.8811 2.4648 1.4422 -0.9657 -0.8889 -2.3649 -1.0714 -2.5531 2.1205 0.4319 1.5704 -3.0379 1.8318 -1.5732 -3.3195 2.3325 -0.4935 -4.0385 -0.3582 -3.8993 2.3173 -3.2554 -0.7982 3.854 3.0094 3.7848 -3.1118 -0.6666 -1.8201 -2.8474 0.2393 2.1675 -2.6143 1.8873 0.5446 -1.6661 -0.3812 1.2826 1.5644 0.5223 1.6141 1.1493 2.5322 -0.7998 -1.7988 0.7868 -2.4937 -1.6813 -0.5537 -1.9122 -0.6955 -0.1711 -1.157 0.0596 0.6116 -1.8017 0.5267 0.1752 1.8024 -1.9693 0.3591 -0.8888 0.9296 2.5568 2.1204 0.8883 2.5246 1.1965 2.0641 1.2563 -1.262 -0.6401 3.2839 2.9833 -0.411 -0.9953 2.9764 -3.2567 -3.0202 -1.2139 -2.6753 -0.5077 -1.3516 0.8236 1.5214 -0.7508 2.1562 -2.9411 1.1993 -1.0195 0.5898 3.4835 2.7076 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341BC0300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.2336 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.954 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17325216619985576083 11513181 2 17846504712293917758 11578080 2 17023180565159616822 12156800 1 17060057107313383940 12422481 6 18270675368439192632 12608794 3 18336265635741872927 13111901 51 18199449095455248353 133893 2 18334296508504519661 14017579 104 17131284458477889480 14020679 6 17535447254831190757 14117953 113 17984989189369627661 14725015 67 16609141509242511251 14840074 17 18270678649704633467 15297060 5 17202230484687396582 17627616 140 18267304412075782084 17980427 23 18341049627323462811 18336668 15 18272071799767298218 20642791 178 18343027666470015739 23559900 14 17487078681826237471 244849 19 17022895761715231037 469060 322 18191844766011409778 474144 1 18341611580791353622 513202 73 17903347114240521362 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 695.17 11.64 5.23 2.86 4.4 2.59 0.35 -0.74 -6.27 -6.5 2.04 0.93 0.31 -5.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1494.589 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 381.3 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 145 77 73 86 67 63 41 98 120 38 136 109 54 115 146 71 151 128 35 33 32 22 83 60 141 143 117 80 100 56 62 130 10 4 55 150 66 24 134 39 57 72 74 91 111 58 92 87 79 97 103 94 76 125 49 31 78 112 37 122 148 34 18 5 142 61 139 114 42 9 131 82 116 36 104 89 29 19 17 129 21 15 8 121 14 30 28 124 6 70 2 138 144 140 126 25 137 133 132 106 51 45 7 11 99 102 123 75 127 52 20 65 85 69 43 108 50 88 135 113 48 105 23 101 96 119 81 118 64 110 149 59 93 3 107 16 40 90 46 27 13 44 26 95 147 47 68 84 53 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.19 10 0.44 11 0.42 12 -0.29 13 -0.29 14 0.28 15 0.06 16 0.57 17 0.69 18 0.44 19 -0.14 2 -0.56 20 0.12 21 -0.15 22 -0.15 24 -0.15 25 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.57 40 0.15 41 0.15 46 0.37 47 0.37 48 0.4 5 -0.57 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.73 8 -0.55 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 6 19 21 22 23 24 25 rings 6 2 9 10 11 12 13 rings 6 20 27 28 31 32 33 rings 6 26 29 30 34 35 36 rings 36 3 3 0 0 0 0 0 1 6