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1.8749 -2.4175 -1.6857 1.64 0.8563 -1.6838 -2.5752 -0.643 -1.5457 1.5353 0.5624 -0.2054 1.9803 0.3394 -0.0465 0.0868 1.607 0.3296 -0.425 0.3179 1.008 -1.0185 1.0669 -0.8223 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000EAF500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.595 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186800314206011681 10165383 225 18261117409387427372 10411042 1 17906453230578974354 10554248 39 17917138395881809581 10595046 47 18342737417070297795 10835480 77 18408323298467590369 11181472 205 17986684679930066561 11297750 10 17752195094769756094 12730499 353 18407762543010562790 13248334 5 18338798915049561730 13533116 47 18337393742824432595 13540713 4 17678443191319070645 13878862 14 18267003021051247485 13955234 65 18336823105169935802 14347424 109 18335417916176354971 14400156 413 18337662040947611029 14461889 52 18041286568698313299 14565420 104 18408601496110083954 15131766 46 18271234045011560805 15152005 77 12252995534979666760 15183329 4 17346599677852038601 15276724 80 18339925910009534441 15419008 91 17749659720014659429 15439362 3 18341051926306982692 15475509 35 16588854673754786818 1577012 14 18060132163859902645 15890870 6 18339365287981284672 16120349 18 18410852153388433373 19315958 150 18335989722964478427 19427546 62 18409450314881969522 1979834 28 18040999566040618468 20157964 124 18411703175003327178 20505436 4 18059291071339544246 20691028 202 17978508960374404948 21049683 271 18116441350064812390 21130935 74 18335426725914148955 21344244 78 18128523874367113850 21814621 53 18041570127166555761 23522609 53 17703244935996232113 23523787 8 15410343268746487780 23845131 108 18336269063042087626 24771293 8 18040715917984659085 249057 25 17845375449569645881 255183 451 17842003187347293398 3178227 256 18335695019594108058 397830 11 18260555554392255475 4073 2 18334579087905562851 4093350 32 18335137583391842026 4144715 1 18260276222683288137 44555599 121 18129386999685410481 4516262 110 18339916108092078396 5080951 261 16516521270134502643 5385378 56 18409163333951773024 5912855 24 18272079561322497671 6697151 62 17685747173958998791 9962374 69 18338507539239752019 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 606.77 23.59 5.13 0.96 56.15 3.59 -0.21 -17.43 2.74 -15.04 0.71 0.77 0 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1315.523 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 44 4 70 9 21 60 56 14 23 55 11 63 8 50 15 3 72 24 58 71 12 68 42 45 51 22 29 48 26 49 62 66 35 37 52 17 13 32 2 59 20 27 7 38 34 25 39 5 67 46 28 43 53 6 41 65 57 30 10 16 31 33 61 40 69 64 36 18 54 47 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.18 11 0.27 12 0.27 13 -0.18 14 0.27 16 0.3 17 -0.3 18 -0.15 19 0.3 2 -0.19 20 -0.15 21 0.3 22 -0.15 23 -0.02 24 0.69 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.19 4 -0.81 45 0.15 48 0.15 5 0.33 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 7 -0.73 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 cation 1 5 cation 1 7 donor 5 5 13 15 17 18 rings 5 6 7 19 21 24 rings 6 15 18 20 22 25 26 rings 6 23 27 28 29 30 31 rings 6 4 8 9 10 11 12 rings 31 0 0 0 0 0 0 0 1 2