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0.7014 2.1357 1.0299 1.4107 1.4887 -0.6607 0.84 -1.2757 -0.7416 0.8339 -1.9045 -0.3552 -0.8946 -0.8762 -2.3865 -1.6009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003F0AFD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.664 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.706 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14620516774270757177 10740516 88 18339090375171341867 11393246 34 18410292514812768055 11408170 108 18271807956602483079 12539745 222 17917998261499374017 13540713 5 16372947947479730113 13668630 136 18341049628087912218 13673619 4 18408885148361374745 13690498 29 17676202459953007653 13782708 43 18410849984103050936 14117953 113 18041548248698419591 14294032 229 16879053154451538285 14556957 393 15502660360177352974 14747282 305 17988917886292654167 14767858 380 16443062794327678008 14931854 50 16877935040760362977 15152005 77 18201717366964783159 15183329 4 14923950033623260408 15198563 99 17313373514365616957 15326921 28 14044635305359953970 15352257 5 18413109446602797650 15461852 350 17967253067025022384 15510800 12 18336273435134133091 16993089 31 18271811185768660398 16994733 274 11025793228243939141 18335252 98 18413669128724182728 18603816 31 17988916830258083295 18643901 69 18260831492860449175 19438510 23 9871478629419714589 2026 5 18413388722250927719 21267235 1 17822008757722192505 21304304 249 18339079401919693263 21307412 95 17968097581896884195 21623969 137 17989489598279324414 21792965 326 13335003985982329415 21792965 96 18041564629814853317 23559900 14 18040432179782261572 23569917 315 18265900345262468315 23576562 1 16082497872632432031 255183 451 18260828241059406789 3633792 109 13695854905565791904 4339292 15 18260820501912927954 44880568 143 18041842801782436828 504843 32 12829791612918194432 5104073 3 12751240285884021604 5372103 7 11963388544320014554 5758199 1 10663830684876356513 58083652 198 16128074703276366880 5937810 71 12468624007978107687 6009941 240 18059014956566811017 6058803 2 14258500444590617545 636775 72 9079122159386116167 636775 8 18270690766999742550 999808 66 18343581828408587980 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 592.79 27.17 3.46 1.46 14.36 1.61 0.28 33.92 4.36 -2.28 1.7 -0.38 -0.55 2.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1264.975 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 117 71 53 128 124 25 56 73 75 121 112 50 96 20 45 13 80 98 6 125 103 62 30 97 64 95 7 130 88 91 90 92 66 14 65 51 123 100 28 113 17 16 3 122 111 120 68 48 33 105 78 69 104 26 34 59 110 55 107 115 79 127 109 18 131 118 8 126 35 57 77 32 93 19 2 39 87 74 42 85 52 89 99 108 24 11 40 12 4 86 44 21 101 54 72 76 82 47 119 102 31 9 81 58 94 22 129 49 15 70 41 37 46 106 63 29 67 60 83 38 84 114 23 27 61 116 10 5 43 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.36 10 0.09 11 0.54 12 0.08 13 -0.18 14 0.36 15 -0.04 16 -0.15 17 -0.15 18 0.34 19 -0.15 2 -0.57 20 0.57 22 0.66 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.43 31 0.28 32 0.15 35 0.15 36 0.15 37 0.15 39 0.15 4 -0.57 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.36 7 -0.47 8 -0.55 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 6 23 24 25 26 27 28 rings 6 7 9 10 11 13 15 rings 6 9 10 12 16 17 19 rings 31 1 0 1 0 0 0 0 1 2