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-0.3303 -2.4642 -2.458 -2.0348 1.5481 0.3867 0.3777 0.1776 0.1665 -0.0925 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050B61D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.6755 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18334577941343856094 10319926 262 18201145611873736624 10411042 1 18123468552364011527 11045977 3 18343014519148159961 11089746 13 11527947859455612578 11135926 11 16515676732965275002 11315181 36 18342739628693768169 11524674 6 16988560216803181391 12091667 2 17240202119005990805 12107183 9 17761207713618856776 12166972 35 17821731650258172036 12236239 1 17966971629505850260 12516196 113 18409446986271440784 12616971 3 17167869681204339596 13288520 33 18335419088918425205 13533116 47 13614252443319995956 13668630 136 14346081897519425336 13885169 127 18341613694427115704 14251764 18 18413107260532755724 14341114 176 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18190769516686005436 23559900 14 18411130363910892128 23569943 247 17460021886832009178 24771293 8 17750234872060294124 249057 3 18260265244404378069 3004659 81 18334009497905840840 335352 9 18409443683947953725 3383291 50 18041565866422751443 3545911 37 18410854339637901032 397830 11 17702650211705637746 4073 2 18187369856950076490 4214541 1 18411417314923165833 4325135 7 18259985981477658310 5104073 3 18411412938604686616 5265222 85 18200317766087345446 559249 180 18334573538770295199 58260988 114 17096103501599649387 59755656 215 18336827498652096950 67856867 119 18188214320144809852 7226269 152 18342456998619034769 7495541 125 18131348661362020760 9953998 17 18411416220022997216 999808 66 17749402489827550435 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.33 19.68 2.32 1.07 29.7 0.89 0.18 0.93 -2.21 -3.37 -0.1 -0.94 0.04 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1126.071 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.65 13 -0.15 14 -0.15 15 0.03 16 -0.15 17 -0.17 18 0.14 19 -0.18 2 -0.57 20 0.03 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 0.63 3 0.14 4 0.14 43 0.15 44 0.15 45 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 7 -0.14 8 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 3 1 2 26 anion 3 3 9 10 hydrophobe 3 4 11 12 hydrophobe 6 20 21 22 23 24 25 rings 6 3 4 5 6 7 8 rings 6 7 8 13 14 15 16 rings 26 0 0 0 1 1 0 0 1 1