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2.0551 2.2817 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966C1D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.6683 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.302 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 17246063586114476335 10622 236 18060137618300160667 11017883 126 18269267031952645799 11069576 57 18271241741803172107 11093857 51 18052254286984306120 11135609 149 18411695474385584645 11331351 85 18199479770438724753 13690498 29 17905625306316555770 14918310 93 18060143137417227686 15198563 99 18047481019303084525 15324884 4 17625508256894620714 15444296 8 18123756348360749925 15448158 91 18128245685019791634 15484559 13 18116426136810056210 15664458 157 17545325636730466999 15705408 1 18335996297657043196 15803439 3 17543921551333251301 16989378 47 18201734949911565438 18365409 1 17554317408568207782 19315092 285 17561366158391745946 21033648 29 16083600708586156553 24771750 20 17755877654867693044 255183 451 18412829066832295335 3388396 114 17973764387495366884 3534868 343 18269280221876858897 46194498 28 18115854356535645127 5223283 242 18189879947923382439 6677587 24 17685741990497540133 6679774 75 9494691430831257345 6695519 79 16982597600206383650 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 818.41 15.55 10.74 2.67 30.37 11.48 0.36 -27.91 5.99 -17.38 12.09 0.4 -0.4 2.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1784.292 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 448.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 10 44 41 12 46 33 48 18 52 54 25 36 24 13 11 42 51 50 4 9 28 31 30 21 37 3 32 40 39 26 6 38 20 35 23 14 7 27 49 29 22 34 43 19 17 53 45 47 16 8 15 5 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 50 1 -0.19 10 -0.55 11 -0.49 12 -0.41 13 0.18 14 -0.18 15 0.3 18 -0.33 19 0.48 2 -0.68 20 0.3 21 0.3 23 -0.15 24 0.28 25 0.69 26 -0.15 27 0.26 28 0.69 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.12 33 0.06 34 -0.15 35 -0.15 36 0.28 37 -0.04 38 0.11 39 -0.15 4 -0.57 40 -0.15 41 0.18 42 0.18 43 0.19 5 -0.36 57 0.15 6 -0.02 61 0.15 62 0.15 63 0.37 64 0.4 65 0.37 66 0.15 67 0.15 7 -0.66 71 0.15 72 0.15 8 -0.66 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 15 1 10 donor 1 11 donor 1 12 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 cation 5 6 12 33 37 38 rings 5 9 14 18 22 23 rings 6 22 23 26 29 30 31 rings 6 32 34 35 39 40 43 rings 6 7 13 14 15 18 19 rings 6 8 13 16 17 20 21 rings 43 1 1 0 0 0 0 0 1 4