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0.0491 0.1964 1.5973 -2.2515 -2.1984 -1.9937 2.4 2.5381 2.4677 -1.7035 -0.3304 -0.1886 1.5703 -2.199 -1.85 -2.1724 2.1224 1.819 2.3416 -1.0746 -2.1641 0.2643 -1.4201 -1.4622 1.0344 1.6562 1.7675 -1.1729 -0.3622 -1.931 0.6562 -1.0907 -0.4156 0.5307 -0.8519 -1.1623 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000278300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 163.5958 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.617 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261666078300672560 11045977 3 18411416232892074688 11315181 36 18202846560678225321 11488393 25 17273147786657932470 11578080 2 16914234455057660048 11963148 33 18410566310183355694 12011746 2 18334859394581875748 12166972 35 18409731789441903200 12236239 1 17917712421922967986 12403259 415 18410851075040821544 12516196 113 18341893000324107016 12616971 3 14979950397781414040 12788726 201 18339637828586522641 13224815 77 17917716803000567485 13402501 40 18409727356908377588 13533116 47 18202283611241508850 13782708 43 17489869328041940406 13811026 1 18410282627460656904 14251764 18 18261107487775381898 14341114 176 18410014359518573777 14856354 85 14779554491161850963 15082195 135 18188779486544150404 15183329 4 18408317774443438691 15196674 1 18410008836243534473 15788980 27 18186803577779600845 15849732 13 18272369776809856318 17349148 13 18131077038712998857 17980427 23 17632308873440463569 1813 80 16950000331569608948 18681886 176 18412537743505663384 19377110 9 13614245862760016182 200 152 18131912658733210369 20028762 73 18273211989495071574 20511986 3 18263346096942868635 21033648 29 17822281371126661429 21130935 74 18131070462865406803 21150785 3 14562535106421608443 21236236 1 18410572882046573489 21267235 1 18409454695231159555 21279426 13 18337387154085826084 21682296 61 17702675324443175782 22393880 68 18334566915851571005 23402539 116 18411975867236128173 23522609 53 18125754311455776760 23559900 14 18410006654658851488 23569943 247 17898850141721374050 3004659 81 18186236238749495612 335352 9 18408602556508096277 3383291 50 18113620140012875755 34797466 226 17632019748778585316 350125 39 18408322160106188372 3545911 37 18409167714174830266 3633792 109 18341043017933069429 404807 14 17263858987725073222 4073 2 18041282170746845002 4325135 7 18341891901102408799 5104073 3 18409165476502060161 5283173 99 18262512603005568693 59755656 215 18335983086823164126 59755656 520 16732983132841737139 6328613 192 17749399186955527436 6669772 16 17129276913580382752 7495541 125 17131546249428765979 77296 10 18412825815040931367 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 617.39 16.11 2.32 1.29 5.06 0.06 0.1 -2.46 -2.07 -0.31 -0.14 -0.6 0.04 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1295.145 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 0 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 3 17 27 28 hydrophobe 3 26 29 30 hydrophobe 5 5 7 14 15 21 rings 6 1 2 3 4 10 11 rings 6 1 3 5 7 9 13 rings 6 2 4 6 8 12 16 rings 6 6 8 17 20 24 25 rings 30 9 9 0 0 0 0 0 1 1