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-0.934 -1.9167 1.6455 2.4127 1.5914 -0.0167 0.9598 -0.794 -2.5002 2.8654 -2.0972 2.0275 -2.2641 1.7952 -2.4818 -0.4562 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017F609600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.0145 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.257 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18265890268218554850 10675989 125 18195532716794963284 10693767 8 18201720695115245430 12107183 9 18270407071440446441 12553582 1 18340761563814471462 12788726 201 18263648372515240122 13533116 47 18130791204281608217 13540713 5 17827365384766853386 13782708 43 17822286912668584739 14739800 52 17059485387306199233 14931854 50 18263386784070242220 15042514 8 17905602199059882226 15081414 286 18263364845150959685 15183329 4 18411136910200550527 15420108 30 17698704120160515522 15927050 60 18051695743841377678 16994733 274 15430042079681182959 17492 89 17976538308977309402 17980427 26 17127870676589563625 1813 80 18272650104202519679 18222031 100 18272647926823002979 19319366 153 17894909616269270442 20612939 158 18411982503245410965 20642791 35 18339927116567627962 21033648 29 17458611342947736623 21049683 271 18187940507468486685 2132832 1 18130792239848573673 21641784 216 17969800595625152964 21781055 127 16486155958899933923 22182313 1 18042662014705576981 23352939 185 18272663333039154944 23559900 14 18339639040368777371 24771293 8 18201991162364822914 24771750 20 17901687164533879188 25147074 1 18130523976170341545 3004659 81 18131068242942015799 3421961 26 18409725175418458457 3534868 343 18191599557965549854 394071 54 18343016726692557914 4073 2 18044094786089324123 5385378 56 18338232794813852617 59755656 215 18334852874310434708 8863177 126 18041853930000398747 9841814 1 18335976515095953210 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.71 15.94 4.38 1.46 27.95 3.25 0.01 -9.3 3.93 -8.45 -1.07 -1.25 -0.86 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1123.904 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 63 40 67 43 34 5 24 31 44 62 55 60 45 23 52 57 21 66 35 12 32 64 58 33 8 54 41 61 59 14 51 49 50 13 30 46 20 39 11 65 18 37 36 48 38 10 26 25 19 27 53 15 16 3 6 29 7 47 56 28 2 9 4 17 42 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.68 10 -0.18 11 0.28 12 0.18 13 -0.03 14 0.49 15 0.07 16 0.28 17 -0.14 18 0.14 19 0.28 2 -0.68 22 0.51 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.68 32 0.4 35 0.15 36 0.15 4 0.6 45 0.4 48 0.4 49 0.4 5 -0.82 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.58 7 -0.71 8 -0.87 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 donor 1 7 acceptor 1 8 cation 1 8 donor 3 12 20 21 hydrophobe 3 5 6 14 cation 5 4 7 10 13 18 rings 6 23 24 25 26 27 28 rings 6 4 6 13 14 15 17 rings 28 2 2 0 0 0 0 0 1 11