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1.1906 2.154 -0.6375 0.8686 1.2177 -0.5049 -0.2968 -1.8424 -0.3791 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341E8C600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.0798 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.692 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18411427211572073947 10165383 225 17822018614587805846 11070050 100 17676483938797216546 11456790 92 18334008359818453802 12422481 6 18114177506703886805 12596602 18 18409453579283422403 12616971 3 18341881974837285079 12633257 1 17898542480602371746 12788726 201 17131841919768717305 13835254 42 17758122874860949314 13878862 14 18266437872127422365 13944108 23 18341337725731139836 14251740 57 12252169745980592560 14739800 52 18410290281820132049 14790565 3 18272649073906065455 14848178 5 8069762774876919324 14849402 71 18261110764629875778 15142526 21 18335699485536942435 15238133 3 18342449396748155080 15475509 84 17830724357860193512 15840311 113 18411703150035552269 18335252 114 18201998781204464668 19377110 9 18334579083863556039 20567600 247 10953753213607737745 20775438 99 10231749007513740764 21033648 29 18264207087920915032 21033650 10 14189035365921626227 21285901 2 11743841348357367146 21304303 94 10303803289651426261 21641784 216 16128385826765223819 21859007 373 17314499333032019069 22122407 14 18340497664487105673 23559900 14 17275394187755345926 23569914 2 17610011843082503093 249057 25 18127665271259619223 249057 3 17846221016792864766 2838139 119 18130783486325435317 3178227 256 18113894915183326626 3411729 13 18411419505298250094 3472631 163 18060422438850270853 397830 11 18261688047174163299 4340502 62 18186810149755193531 474 4 18410007767060590766 5104073 3 18261668259537410307 57527585 21 17330549260443796132 57724786 102 18335700572263901612 633830 44 18410285926354535598 653340 110 17970917888639866291 6697151 62 17539381268986778543 7970288 3 10881402045638798573 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 586.39 15.82 3.76 1.57 24.76 0.84 -0.14 12.23 -3.04 -4.22 -1.23 -0.91 -0.58 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1247.952 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 20 32 9 29 30 8 16 6 23 12 25 33 26 22 37 13 2 28 17 24 4 19 27 38 36 11 3 15 35 31 18 5 10 14 34 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 1.45 10 0.49 11 -0.11 12 0.28 13 0.38 14 -0.15 15 -0.15 16 -0.01 17 0.03 18 -0.15 19 -0.15 2 -0.19 20 -0.17 21 -0.15 22 -0.15 23 0.14 26 0.14 27 -0.29 28 0.19 29 -0.15 3 -0.68 30 -0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.65 40 0.15 43 0.15 44 0.15 5 -0.65 51 0.15 52 0.15 53 0.15 6 -0.75 7 -0.56 8 0.11 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 15 17 18 19 rings 6 16 21 22 28 29 30 rings 6 20 23 24 25 26 27 rings 30 3 3 0 0 0 0 0 1 1