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-1.1805 -2.5511 2.9544 3.2785 4.2766 1.6804 1.6161 2.7408 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005F3A100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.9435 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.019 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18124035900464242327 10074138 170 18051116004844771009 10369192 42 17059192904892453720 10411042 1 18341907302391097431 1100329 8 18339935827188935893 11049842 53 17330281567717159158 11578080 2 17605807396447414589 11582403 64 13842804853450234166 11763715 3 18265360372338341924 12107183 9 18199209381447428779 12160290 23 17755605762368870261 12342043 65 17416703353617456686 12553582 1 18410853261654214847 12788726 201 18262810557586963339 13009979 54 17752181925778106394 13140716 1 18339919325196441685 13782708 43 17345757378440550358 138480 1 14951541865210085957 13911987 19 15503817102783022462 14787075 74 18115880761773100388 14955137 171 18197780118492669396 15927050 60 17260752270623240428 1813 80 18343864441668085767 18681886 176 18271533116332107415 19315092 285 16735477886523921944 20567600 347 17399230249719555387 20600515 1 18272657809853740597 21033648 29 17346595253824967371 21120745 212 18339939120732539548 21133665 82 17475238380658411588 21344244 78 18130221679218209347 21421861 104 18192428791616857017 21796203 349 18119559714605619147 22956985 138 17973709561309476114 23366157 5 18046911760517335325 23559900 14 18269557303249419911 238918 7 16603801812183984859 249999 5 17979918542637831533 3411729 13 17978789344301568133 3418910 222 18408600363035517160 376196 1 16477698789772849093 3886686 26 17329981405237964930 4058900 60 17615138015251045341 469060 322 18341063920906065723 5265222 85 17042907689548610406 6086070 43 18263906844622858287 613672 6 18341883079018550375 6376802 137 18186512203272805538 6442390 28 17405152824642272753 6677587 24 14747561996658907809 6700243 42 17843151154684664486 7808743 9 17908154183466525204 79837 15 17690843359040219367 9841814 1 18263636428559147955 9896288 288 18051398588197889754 9981440 41 17328871989357302905 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 602.75 10.28 6.7 1.88 5.74 13.55 -0.99 -15.87 0.87 0.35 -1.64 -3.06 -1.4 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1343.234 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 9 11 8 6 10 7 2 5 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.16 10 0.08 11 -0.29 12 -0.15 13 0.05 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.03 2 -0.36 20 0.08 21 0.08 22 0.08 23 0.56 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 31 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.36 6 -0.36 7 0.43 8 -0.14 9 -0.14 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 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 2 3 14 16 23 rings 6 1 7 8 10 11 13 rings 6 19 24 25 26 27 28 rings 6 8 10 12 14 15 16 rings 6 9 17 18 20 21 22 rings 31 1 0 1 0 0 0 0 1 1