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1.4442 -1.6836 -0.1069 0.4324 -0.1897 0.8301 0.1604 -0.8631 -1.7861 1.9952 1.5648 -0.1971 1.0916 -2.1378 0.4503 1.6137 1.3155 -0.3245 0.3744 -1.1887 0.7687 0.5542 2.1179 1.9639 -0.8307 -2.4179 -2.1498 -0.1315 -0.957 0.8252 -0.7137 -0.9293 1.376 1.5484 0.5969 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A65C7400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.5224 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.864 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18200316516104312489 10319926 262 18272922848127701744 10411042 1 18052255387171459111 1100329 8 18265617770435363387 11315181 36 18408601487652030856 11370993 144 17989484126285364736 11524674 6 17561080298432696166 11720765 8 16336068446757699511 12236239 1 17458347433954795076 12553582 1 17821996636622791680 12616971 3 17675928707738568348 12633257 1 18343022189917663160 12788726 201 17980782728997335567 13009979 54 18263370363819346857 13140716 1 18263935508627793513 13540713 5 18118982514161309717 13583140 156 16917345948188602692 14866123 147 18410576206135372843 14910302 57 18267875991114451934 15042514 8 18338239387868116099 15131766 46 16083933829600006476 15183329 4 17458059353751225026 15230672 131 18194968444724669206 15326921 28 17976521829003327888 15348495 7 18130498722099848512 15537594 2 17894345558455801506 15799311 1 18337401448618182466 15849732 13 18186806855172275565 16110190 28 18409171034659498676 16945 1 18335151860638671749 17093844 174 17632567254804758666 17492 89 17830455338067692778 17780758 139 18412259545372981456 17844677 252 18342176709216678656 1813 80 17313114016324660886 19141452 34 18410577288355887150 19377110 9 17676476234649293304 21033648 29 17346300610620270490 21236236 1 18411134745114663184 21267235 1 18187650257868451659 21403212 168 18337956684736467697 22122407 14 16056883546033815912 23402539 116 18335697256237587668 23522609 53 18042713662141329860 23559900 14 18267293408359488080 23728640 28 18411422834425620275 25147074 1 18114759234111738924 2748010 2 17613166170338201597 2838139 119 16056876888729577081 335352 9 18333729135336131669 3383291 50 18340769333932718307 4073 2 18342175588388424410 4409770 3 17896868877175246453 484985 159 18335132133421754215 484989 97 18190449658324698135 5104073 3 18342166809311819552 5265222 85 18272096054354726750 5364581 5 18057587962805302456 5486654 36 17968948620353692595 57527573 199 17344929424820761617 58260988 114 17241058707420831635 58807428 26 18339939108485408435 59755656 520 18340767048640052657 7226269 152 17846218808694280440 9896288 288 18338526222890062249 9953998 17 18341603820777356912 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.69 13.36 3.26 1.33 34.42 1.61 0.14 1.13 -4.48 -4.81 0.54 -0.08 -0.4 -1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1075.15 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 31 45 6 25 35 47 9 14 28 29 52 49 37 44 43 2 16 30 50 20 22 3 40 11 48 32 19 15 7 38 41 21 36 24 51 10 17 46 33 12 5 27 13 53 39 18 26 42 34 23 8 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.28 13 0.56 18 0.56 2 -0.56 20 0.56 24 0.66 25 0.06 26 0.06 27 0.66 3 -0.56 4 -0.28 5 -0.43 55 0.5 6 -0.57 7 -0.65 8 -0.57 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 27 anion 6 3 9 11 13 15 20 rings 6 9 10 11 12 14 17 rings 9 1 2 4 9 10 13 16 18 19 rings 27 8 7 1 0 0 0 0 1 1