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0.1209 1.1842 -0.2808 -0.1191 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00062BF800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 85.812 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.723 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18122045753228837010 10190206 1 18268696381080638903 102385 1 17761494686075558733 10940486 97 18044667618831306028 11062273 19 18049439236743062020 11135926 11 18409162209029044525 11136131 41 18261105237034294923 11719270 70 18337387154312666289 11991303 11 18336552732435044766 12160290 23 17836400345925278479 12293681 160 17917712396163967817 12788726 201 17684663407854870086 13150687 139 18273219681416761598 13955234 65 18194970643325165147 13968360 50 18409446947574134391 14150023 79 18335703784867945971 14856354 85 16515692169325844520 14866123 147 18266740362769417546 15042514 8 17978516660516907243 15629462 23 17911508019858828671 15849732 13 18040437702772451612 15927050 60 18410571808284397546 16728300 4 17388510758752606288 17913733 40 18338815445955834105 19319366 153 18271800195152655591 20197701 30 18410578387492949028 20567600 254 18410008831970107917 21033648 29 18340479058262245304 21049683 118 18197192906210802640 21304303 282 18268414905608451967 22224240 67 18410292523482311245 23558518 356 17756991473585484440 23559900 14 17832416506867192545 249999 5 18264205811972606675 3103668 31 18121494928712767599 38695281 34 18410575067488672994 4017518 198 18411708673511538966 4073 2 18268146656091313024 45266715 3 18200322022399825678 5219985 9 9223231831953258976 5385378 56 18264778666437351145 57634706 280 18059280072160414105 57634706 306 18268697467486584425 59755656 520 18411410743887064484 6004065 56 18126009252657204982 6009941 240 18201152278734430288 6669772 16 18271531909720298742 6673363 416 17188423673215124094 6679774 75 18188475883938356850 77188 2 17329708721673758302 9658208 31 18340769359696766504 9663363 56 9367347007139328005 9981440 41 18335146388428129625 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 567.46 15.9 6.14 1.09 0.04 13.81 0 -22.15 0 -0.02 0 0 0.32 0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1229.383 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 310.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 8 24 16 13 7 5 19 3 15 2 4 23 22 17 18 9 21 14 12 10 6 11 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.56 10 0.14 11 -0.29 12 -0.29 13 -0.14 14 -0.14 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 0.54 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 0.28 7 0.28 8 0.84 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 2 6 7 8 rings 6 13 17 19 22 24 26 rings 6 14 18 20 23 25 27 rings 6 8 11 12 15 16 21 rings 29 2 2 0 0 0 0 0 1 1