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1.1478 -1.6691 0.9853 2.3849 1.5986 -1.2412 1.2154 2.1372 0.0589 -0.8993 -2.5688 2.3585 -1.2786 1.1597 -1.3002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 044BB91D00000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 78.6605 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.876 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18120938571085369036 102385 1 17834394901394315361 10299344 5 15068623777353004336 10369192 42 18114179710132509253 11135926 11 18411418381114025573 11315181 36 14333407857436125689 11488393 25 18045500807952846475 11524674 6 18411138047934276175 11991303 11 18261115222474068183 12236239 1 15985103002924687436 12597179 24 18343025484031121759 12643181 29 18411138048561932642 12977781 61 16269366478551897994 13533116 47 18058732391037184526 13540713 5 17826240871833663532 13914758 101 16845577487276049448 14251764 18 16225768514548374120 15183329 4 18408323267939121728 15461852 350 17603862330687666429 15775530 1 17553470780241070113 15849732 13 17022905644456032660 15927050 60 18411698781342493543 18681886 176 18187643639556320753 20554085 129 18200861907682606722 21781055 127 18195270865228175748 21927370 108 11239725226803212935 22224240 67 18131628980918565180 22311459 1 18410575076828031540 23559900 14 18270398412285594400 23576562 1 17969227913302550469 249057 3 18260552247146462460 283562 15 18199473164531356673 3178227 256 18187655691123614969 3383291 50 18413673521346800091 340366 18 18260837050000102164 3552219 110 11671782710384046755 38695281 34 18409445856911254699 4017518 198 18343026579960159710 4073 2 17703783769375560804 4403749 210 17914888976002270826 45266715 3 18130797702947078662 5219985 9 10087635996932782867 5265222 85 18042136508540376628 5385378 56 18263650571859878923 59755656 520 18408879655345629503 6371380 46 18342735230262401800 6669772 16 18340489963168210231 6691757 9 18271535263815346234 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 578.96 21.16 3.37 1.43 14.31 8.02 0.02 -13.02 0 -3.12 0.35 -0.14 -0.05 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1227.365 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 324.4 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 4 23 12 19 26 16 22 17 9 1 20 14 25 18 15 7 10 6 21 11 8 24 5 3 13 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.08 10 0.37 11 0.1 12 -0.15 13 -0.15 14 0.03 15 -0.15 16 -0.15 17 -0.09 18 0.14 19 -0.18 2 -0.65 21 0.33 22 0.06 23 0.04 24 0.23 25 0.66 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 25 anion 4 17 18 20 22 hydrophobe 5 1 5 21 23 24 rings 6 11 12 13 14 15 16 rings 6 23 24 26 27 28 29 rings 6 4 6 7 8 9 10 rings 29 0 0 0 1 0 1 0 1 1