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2.174 -1.9733 2.1593 -1.1173 -1.2764 0.3525 1.1994 1.3702 -0.3542 1.2396 -2.1903 2.5135 -0.6052 1.7222 -1.5497 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015159DA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.4753 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.878 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18050849919184553641 10165383 225 18411138043597065361 102385 1 17763465015280983328 10369192 42 18260545632553727725 11135926 11 18412257316638136159 11315181 36 11887956566946178557 11524674 6 18341894125215343430 11719270 70 18410853239978424354 12166972 35 12391514204684859746 12236239 1 17967813872635092472 12597179 24 18334582347659120635 12741549 16 13045932534525934078 12838862 33 18339344323970820320 13533116 47 17917149403962161406 13631057 29 18200024197026379647 13914758 101 15482677865918928736 13947920 75 16630525129159495617 14028597 1 17703232806238188499 14117953 113 18410296892117432476 14251764 18 17275103929190881361 14933364 13 17385441024818580228 15064986 96 18334300842127074010 15183329 4 16845576417612934041 15849732 13 17894631465443473300 15927050 60 18341611538006257183 16994733 274 16773804662486046209 17913733 40 18340780290683862963 1813 80 17556021278130215975 19315958 150 18411138052957016328 20554085 129 18059563694515017818 21033650 10 15267070212256882699 22224240 67 18342173384046730520 23559900 14 18198899396335791632 249057 3 18409450323914892436 3178227 256 18336555983773325641 3411729 13 18261392200582901683 3633792 109 18342179916924284728 38695281 34 18410571782076367206 4017518 198 18273220803131999302 4073 2 16343413016194093644 4325135 7 12973603335251455024 4340502 62 18411983550953700342 5265222 85 18337393871842087620 5385378 56 18340493266240146907 5758199 1 18272373070596377233 59755656 215 18337110073229755335 59755656 520 18201996655770406231 6371380 46 18272647991426763672 6669772 16 18342179938246517895 7226269 152 18202284718615571288 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.96 20.49 3.42 1.26 1.25 6.76 0.02 -14.99 2.5 -2.4 -1.12 0.95 -0.13 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1230.622 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 22 25 17 43 37 27 35 42 36 13 33 15 39 5 31 6 16 4 24 26 32 34 21 40 29 20 3 8 19 23 30 14 7 2 28 10 18 38 9 11 12 41 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 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 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 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 1 0 0 1 1