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1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 9 10 14 11 43 2 1 10 1 9 13 44 1 1 12 6 24 23 47 2 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 79 80 81 0.3033 3.3828 2.3648 -4.1162 -3.5658 3.1767 3.9708 -2.1594 1.4009 0.2224 2.776 3.4361 -1.1384 1.4117 3.1286 3.2432 2.2603 2.5704 -0.3482 1.2277 3.6439 -0.0024 2.4124 4.8556 5.1338 2.0402 1.4845 4.218 -0.9389 -1.9984 -3.3025 2.6026 3.6754 0.5368 -0.6719 -5.2646 -6.4449 -5.2293 -7.5899 -6.3743 -7.5547 -8.7789 1.2632 0.374 3.5781 2.7414 3.3737 -1.3987 -1.1652 1.4198 0.5505 2.2997 -1.4284 -0.0469 2.6523 1.4073 5.0159 5.5801 5.105 5.9762 5.4071 4.9061 1.2034 2.4274 5.0518 -1.8916 -1.3229 -2.9583 -1.5966 2.1966 4.0975 0.7438 -1.4094 1.6966 -6.4783 -4.3123 -8.5039 -6.3344 -8.5208 -9.4017 -9.3695 -1.0687 -0.8186 -4.8747 -0.1675 -1.728 -1.9334 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-0.5428 -2.2217 0.0324 2.9799 -2.7332 2.2221 -3.7599 -3.5815 -2.8218 -1.7042 -3.0706 4.7735 4.396 2.8478 -1.8552 0.3171 -0.5444 1.6313 2.4312 1.5521 0.9247 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967B4300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.747 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 10673678 19 18269567172719990165 10675989 125 18271243949253767648 10721379 63 18409174311556093228 10816530 23 17823983548359719643 11093857 51 16988574506037971559 11445158 3 18337095771057713119 11578080 2 17532109339149891538 11966995 178 16845577544086063513 1200032 147 17824547593883982892 12156800 1 10004821077587140954 12522641 24 17894629206928777875 12655364 74 15152818107045660981 13636023 51 18260830414829595447 14040222 75 16701461139791411641 14537116 161 17060349539480212557 14747281 78 17386586746442534772 15183329 4 17775283864248546809 15264996 154 18131077000328059887 19309040 13 16955369431184422588 22033318 11 18125454007959086905 25223398 141 18200584779793944785 3552219 110 18199456676927003946 4058900 60 18117004483978497508 484985 159 12528670527977144468 57527452 28 18342166762114229626 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 820.05 15.01 5.39 3.4 43.29 0.03 -1.64 3.4 0.91 -9.79 1.1 -1.73 0.66 -4.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1771.199 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 449.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 44 9 67 56 64 4 60 5 31 29 43 33 58 35 66 11 14 38 7 22 65 34 17 49 8 13 39 69 36 54 45 68 50 59 21 62 19 51 32 57 52 10 20 47 2 53 42 63 3 70 30 23 40 37 27 12 55 48 46 61 18 16 15 6 26 41 28 24 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.14 42 0.14 5 -0.57 6 -0.66 63 0.15 64 0.15 65 0.15 66 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 8 -0.66 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 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings 42 3 3 0 0 0 0 0 1 1