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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FDD600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.575 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18340477894595165643 10411042 1 17691673907575609511 10615611 76 17749112230967303733 10721379 63 18056765321147532626 11720765 8 17630050343692503014 1200032 147 17169295739844366886 12107183 9 18264469716797493682 12390115 104 18272936038030406803 12422481 6 17240755125946514357 12633257 1 15936412251305747473 12661589 4 11166782479093282797 12788726 201 17535481644212771762 13075007 39 12901542473133376446 13540713 5 18195782168780286867 13617811 41 18194680591457513831 13627167 48 17630900313441550345 13782708 43 10951179223065900953 14294032 229 18334565850668182757 14790565 3 18410289233526429977 14840074 17 17603878792849328925 15131766 46 16371864017960895941 15163728 17 18409175389592884615 15183329 4 15913329070444682225 15513586 35 17242745435604148237 17134984 74 14117500056896844061 19304671 126 17346315964717559657 19315092 285 13325736099387205078 20567600 9 18193851340087266333 21033650 10 18264784323014540786 21302155 148 18335981996033359273 22122407 14 17458641037487321449 22149856 69 18266471910903721241 23559900 14 17917438644176329268 245318 6 18262246499895905277 24771750 20 18271532991846868127 249057 25 17676761088842125111 3388396 114 17258493873608407237 3472631 163 18410856598379352740 38570 142 17458930179117045982 4066623 53 17844815780945513960 44249763 50 17916854841687525345 513532 50 18059292050475711444 5219985 13 18411133615691394623 5223283 242 17202506427751777361 57724786 102 16805614710983533524 59025328 239 14907912548293643480 5951187 136 18131062749694922408 59682541 52 15697996293586792713 6700243 42 17766590179530344294 7288768 16 18113052723678250275 7808743 9 18411410722659809841 7970288 3 9799699198527898208 960060 61 14907893864679581217 9849439 229 18409163295038468187 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 593.98 15.76 4.13 2.04 8.27 2.32 -0.91 -18.37 -0.95 4 -0.53 -5.06 -0.69 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1312.235 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 78 55 10 83 14 63 59 6 54 8 61 67 41 34 75 30 24 69 81 21 64 7 49 71 25 12 53 76 80 35 2 47 46 79 45 72 16 56 3 50 62 28 68 5 73 38 4 42 39 19 82 32 11 58 15 70 52 60 48 40 43 33 36 77 44 9 20 57 23 37 29 27 17 13 31 26 66 22 65 74 18 51 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 45 1 -0.56 10 -0.53 11 -0.57 12 0.28 13 0.28 14 0.28 15 0.56 16 0.34 17 0.66 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.09 23 0.08 24 0.47 25 0.05 26 -0.14 27 0.03 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.5 43 0.15 44 0.45 45 0.45 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 6 -0.65 7 -0.57 8 -0.16 9 -0.53 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 19 1 1 acceptor 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 6 7 17 anion 6 1 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 6 27 28 29 30 31 32 rings 6 8 21 22 24 25 26 rings 32 5 5 0 0 0 0 0 1 10