2072948 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 35 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 8 8 8 9 10 10 11 11 12 12 13 14 15 15 16 17 18 18 19 13 7 8 22 7 17 9 17 16 19 7 9 11 10 20 21 12 15 16 13 23 14 24 14 25 18 26 27 28 19 29 30 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 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 -2.6003 0.5856 -0.849 -3.2411 4.6938 -1.814 -0.7314 1.7443 -3.0877 2.9939 -1.6656 -4.1958 -2.7901 -4.0566 3.5773 3.5726 -2.1136 4.7319 5.2457 1.7506 1.7499 0.686 -0.6882 -5.198 -4.9506 3.1493 3.1511 -2.2441 5.214 6.1443 -3.9752 0.4729 2.3371 2.0481 -0.6519 0.121 0.996 1.3048 0.7124 0.4687 -1.2767 -0.1311 -2.0959 -1.5221 0.0594 0.0987 2.7878 -0.7141 -1.0399 1.9754 1.9496 -0.4248 -1.7506 0.293 -2.1404 0.3293 0.3935 3.8632 -1.052 -1.6414 0.0145 0.0371 0.0083 -0.024 -1.2437 0.0053 0.0164 0.0495 -0.0154 0.0339 0.0139 -0.0268 0.0019 -0.0184 1.2182 -1.1598 -0.0117 1.1728 -0.0721 -0.8196 0.9378 0.4991 0.0161 -0.0428 -0.0278 2.1792 -2.1154 -0.0187 2.083 -0.1619 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001FA17400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.5273 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.767 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18198037250354064648 10616163 171 18410013230195921602 11046707 91 18408322189654072609 11796584 16 18125161538098258206 12236239 1 17676209043868612636 12346177 29 18341040852673420924 12553582 1 18336825407008402483 12555020 224 18337379513945901975 12633257 1 18272100391406753193 12757275 245 18409731759255137217 12969540 37 17255395445651543271 12990986 174 18266454489461378514 13140716 1 18269273637496048737 13167823 11 18187365420042793098 13675066 3 17917986175060170328 13862211 1 18339357565676896511 14386348 63 17846500310004737982 15042514 8 18337676412266151843 15352361 1 18339359798189621279 15880784 105 16343696659939254582 16752209 62 18334847303758366363 17804303 29 18413108372491701913 18186145 218 12540689306400899812 19141452 34 18131072683985653247 20403669 9 18342177799262736887 21033648 29 16988264388425276584 21065201 7 18341046307883143520 21267235 1 18336271210319409299 21634736 98 18115592689468328628 22646028 1 18113616772821155520 2297311 6 18342186556832681876 23175994 123 17203608172667550193 23402539 116 18343011199702617861 23557571 272 18202014200163372468 23559900 14 18340761637076750904 3004659 81 18186801409148105766 312423 11 18188504561107410708 335352 9 18410573998938589397 4214541 1 18410573955451040736 5104073 3 18342176686987553216 5385378 56 17691975860750523193 559249 180 18115581539696194714 56633871 153 18197228146998617299 573450 72 18261386707372269648 574716 61 17241340190791914486 59755656 215 18410854318289684919 602551 16 18412260619431134714 633830 44 15574996109546397488 67856867 119 18188490310960070604 9709674 26 18342454884893263876 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 377.03 10.67 3.27 0.9 11.55 1.63 0.01 4.6 0.04 -4.81 -0.01 1.19 0.15 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 813.384 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 211.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 22 10 14 18 23 19 12 21 5 16 3 6 20 9 11 4 17 8 2 13 7 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.11 10 -0.14 11 -0.15 12 -0.15 13 0.11 14 -0.15 15 -0.15 16 0.16 17 0.47 18 -0.15 19 0.16 2 -0.87 22 0.4 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 4 -0.62 5 -0.62 7 0.41 8 0.51 9 0.31 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 donor 1 5 acceptor 3 2 3 7 cation 3 3 4 17 cation 6 3 4 6 7 9 17 rings 6 5 10 15 16 18 19 rings 6 6 9 11 12 13 14 rings 19 0 0 0 0 0 0 0 1 3