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1.7316 -1.0132 -1.5251 -1.971 0.3206 -1.4809 -1.2762 -0.3632 0.3321 0.2813 0.9296 1.2486 -0.534 1.6339 -0.1205 0.7638 0.4996 2.1037 0.9586 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0033D0AD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.7986 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.659 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18340483461288941002 10050765 1 18193556666897971234 10165383 225 17704074031945581642 10290309 65 18201720605311822166 10319926 262 18266167328544119234 10369192 42 16988847207034500332 10411042 1 18336267959435172659 10670039 82 18338253591683615436 10835480 77 18340484478984725759 10939801 23 18266739268201791632 12107698 1 18259982708565243168 12166972 35 17531530974611313548 12202916 173 18409449228572261379 12218070 45 17630890610963242383 12516196 113 18410298046942031667 12596602 18 17895185594203611546 12788726 201 18188791507745842875 12857493 111 18411412926279888549 13540713 4 18128265484391420870 13560911 43 18411412943643796768 14068700 686 18342462486943745286 14294032 229 17989197170909441710 14394314 77 18334860511511237323 1454969 45 18342739671184661366 15183329 4 8430330029832027558 15338160 23 17632027351303379297 16087824 20 18264208025273896237 17492 89 18266459802684317002 18608769 82 18341891952763537074 19611394 137 18263088875958124754 20642791 13 18337678516673214503 20642791 268 17773623605668879593 20771845 171 17463413072960679805 21033648 144 18118394047743873276 21033648 29 18058991927526598200 21133410 52 17697029610848822926 21703447 108 18267588991966773151 21859007 373 16884410945205288132 22224240 67 17988643042518672174 22440779 20 12820445914020292652 22956985 138 17613443663474131427 23559900 14 18265893739290329043 24771293 8 18130795589859747171 249057 25 17603875498735668852 25019877 29 17489592307083466582 2747138 104 18337681896554409946 3886686 26 17397804805819606586 392239 28 18335147509050856642 4073 2 18336829667557729742 4144715 1 18264777571426327898 469060 322 18269573705180806704 5104073 3 18269278963076622122 550186 72 18411700993213552292 58902169 19 12751234849040292496 5969126 39 18412536622735451143 6004065 56 18267867362499370847 9962374 69 18124317366756365187 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 597.46 17.75 4.96 1.02 18.44 5.7 -0.06 -7.27 6.46 -6.81 -0.23 0.08 -0.3 2.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1308.356 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 18 20 24 29 12 21 17 11 4 15 23 2 3 19 22 27 14 5 8 28 6 9 25 10 13 26 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.84 11 0.62 15 -0.15 18 0.16 19 0.16 2 -0.62 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.62 30 -0.15 35 0.15 4 -0.62 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.41 50 0.15 51 0.15 52 0.15 56 0.15 6 0.37 7 0.37 8 0.31 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 3 1 2 5 cation 3 2 3 11 cation 6 16 20 21 22 23 24 rings 6 17 25 26 27 28 30 rings 6 2 3 5 8 9 11 rings 6 4 10 14 15 18 19 rings 30 0 0 0 0 0 0 0 1 1