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0.0945 1.1294 -0.2944 -0.4381 -2.092 -0.9609 0.8483 -0.2026 2.0328 -2.2264 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966C8600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.431 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.23 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18266178336260591750 10290309 65 18269562637145244119 10319926 262 18340195290421409738 10411042 1 18121784091496029027 10670039 82 18408887330810733966 10937287 8 17977948977910289801 11059845 2 17903609927715258520 12107183 9 17828755154558634730 12107698 1 18335700602592201976 12166972 35 17532088474198807023 12236239 1 17458338676079180770 12403259 415 17703506675439818530 12596602 18 17603581959179953786 12788726 201 18260828228179422339 13383665 225 18265637449274037276 13402501 40 18131350825882820736 13726171 33 18340772551042623832 13782708 43 17846228743460428142 13911987 19 16702023062883385846 13965767 371 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18271236214396735327 7226269 152 18261108612593258731 7808743 9 18337391517799277800 9849439 229 18048878490018958973 9981440 41 18189343385373744083 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.89 16.14 5.05 1.18 29.36 6.48 0.1 2.12 0.59 -12.4 -0.25 1.9 -0.31 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1294.382 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 70 29 52 74 42 16 56 60 24 34 54 10 15 19 57 50 30 28 8 53 26 38 32 3 43 18 67 46 31 63 22 5 33 20 36 12 25 27 44 2 61 51 17 40 73 59 47 71 58 11 9 21 66 62 23 49 39 37 65 14 72 35 7 45 4 64 41 55 13 68 48 69 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.19 10 0.16 11 0.22 12 0.22 13 -0.16 14 0.27 15 -0.33 16 0.45 18 -0.15 19 0.69 2 -0.19 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.12 26 0.19 27 -0.15 28 0.28 29 -0.15 3 -0.68 30 -0.15 31 0.19 39 0.36 4 -0.57 40 0.27 43 0.15 44 0.15 45 0.37 46 0.15 47 0.4 48 0.15 5 -0.36 52 0.15 53 0.15 6 -0.51 7 -0.9 8 0.03 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 donor 4 6 10 11 12 rings 5 8 13 15 17 18 rings 6 17 18 21 22 23 24 rings 6 25 26 27 29 30 31 rings 6 7 10 13 14 15 16 rings 31 1 1 0 0 0 0 0 1 2