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1.3227 -0.7947 0.8604 -0.6714 -1.6985 0.6767 1.8088 0.8012 -0.8856 -0.5149 -1.1782 1.7262 1.1831 -0.8569 0.9021 -0.3679 1.0081 -0.8004 0.9254 -1.1272 0.2764 0.0833 -1.3462 -1.8695 -2.2754 0.2529 -0.8688 1.8614 2.0117 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436B4FE00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 93.3177 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17385441016502621461 10162869 55 13839986624854777066 106641 1 11674881082610875030 10674148 151 16272206392927705507 10883706 142 18334858325045439335 11408170 108 17274549720566819542 12013929 94 18333733551185497851 12089408 11 17704067425789508268 12522641 33 16630527323408035751 12559415 86 17917441877928422820 12664476 115 15357694189004015878 12741549 16 14692568806764322666 12838862 33 12823293476957744884 13947934 56 14045476488106480994 14040221 8 15769781269054782408 14251764 46 18410855464423129090 15061470 23 17632857525046719464 15461852 350 14779546803486752339 15510794 2 17749111076038319986 15728490 51 14273739564714659849 15840311 113 17894634786344704708 16120349 18 10737291247330638926 18335252 98 17822010904620362483 20105231 36 18409732889755131163 21095123 145 16081087091549428631 21362267 20 17240764008229748491 21781055 127 17418097576725612611 21792934 111 11383827161143100842 21792961 116 18343580716676930121 232437 2 18040434387109848738 23528940 14 17313393375117436923 24771293 8 12685084853163026095 249057 3 18333730247663926838 3092352 35 18272368690146817575 33684 2 18410855460133443044 395649 100 14057010446949994401 44389302 135 16630242516676621622 4874694 18 11312057647240457501 5283156 175 18060701689366081588 5381727 24 15430031059380520528 58083652 198 15051730945608567946 59521270 166 13110968609086921897 6081469 158 18272649039852489916 6126387 218 11815900054960291507 67123 10 18040715865890799224 9663363 56 14620792700809208122 9937071 3 18272937103203739006 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 591.59 42.52 1.42 1 2.38 0.03 -0.02 0.16 -5.64 0.26 0.05 -1.57 0.07 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1263.1 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 325.5 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 2 12 25 54 48 16 57 58 11 31 35 33 7 51 22 53 5 18 8 3 46 4 45 19 38 14 21 44 37 49 34 32 55 1 41 20 13 56 39 9 43 40 29 6 42 10 24 27 47 30 15 50 28 26 52 23 17 36 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.57 10 0.27 11 0.14 12 0.1 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 0.12 24 0.57 25 0.2 26 -0.14 27 -0.15 28 0.16 29 -0.15 3 -0.84 30 0.16 4 -0.55 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 0.27 7 0.27 8 0.37 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 cation 1 3 cation 1 4 donor 1 5 acceptor 6 12 14 15 18 19 22 rings 6 13 16 17 20 21 23 rings 6 2 3 6 7 8 9 rings 6 5 26 27 28 29 30 rings 30 0 0 0 0 0 0 0 1 3