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-0.1088 0.1486 -0.1164 0.0115 0.1559 -0.2111 -0.2702 -0.0157 -0.2365 -0.2254 -0.0416 0.365 -0.5002 0.3136 -0.5514 -1.205 -0.1445 0.7861 2.0284 2.5024 -1.5017 -0.3001 1.1717 2.2539 -1.7402 -1.4467 -0.0535 0.3188 -0.1394 0.2735 1.037 -0.7379 -0.4364 -0.3495 0.7365 -0.833 0.6323 -0.9099 -1.9171 -1.0058 -1.6296 -0.1845 1.4756 0.4919 1.281 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004EE5EC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 157.4297 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.93 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18194965128893482061 10411042 1 17473544646860772778 10595046 47 18340767040731048233 10835480 77 18263357011257296941 11062273 19 18121221979060931822 11135926 11 18410005521240763421 11136131 41 18262227837694221234 11227688 84 17476106543403043070 11719270 70 18339072705717148898 11991303 11 18189905395019354270 12107183 9 17334220031579841489 12788726 201 17542776960467123874 12977781 61 17750821894260950683 13540713 5 17827352491744970812 1361 2 18409168822382069485 13692114 37 18200019793903964622 138480 1 17834396713817701762 13968360 50 18409727339871199682 14190465 44 18054498373701639064 14675020 138 18271791407370130184 14790565 3 18410576227182486607 15198563 99 17257948507182160204 15200665 1 18266740371127191882 15250474 111 18270948048172492991 15320467 1 18267020755799757583 15400415 2 18410855486331268317 15927050 60 18341890809696361126 16728300 4 17317297560064842386 16993438 75 18118127094242014027 17138139 8 17702081746819380303 18365409 1 18122348153508000415 18681886 176 18335979877971423985 19315958 150 18336831871889218213 19319366 153 18343575231291335503 19427546 62 18409731793963236660 20028762 73 18272369711979989718 21133410 58 17688860944820236655 21133410 62 18118941798542101767 21641784 216 17112151079575228924 21792964 463 16955921407717246564 23559900 14 17978504244193202771 23569917 315 18343026575728560430 23576562 1 17972334060286264044 3103668 31 18050010192395191079 335352 9 18410299130012314404 38695281 34 18410575088973883496 4058900 60 18340216227706099121 4073 2 18336552634173081577 4149490 64 18188778237019462243 4403749 210 18336824320212819760 4461854 278 18193575569529414179 5265222 85 18267869569785039145 5309563 4 17618223910588030962 6669772 16 18342742888880232726 6695519 79 18271259321236171723 6700243 42 16260403930215452246 9658208 31 18127686235379826968 9777508 108 18124871524124767312 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 669.91 15.87 7.51 0.91 13.59 13.52 0.14 -15.38 -1.11 -5.17 -0.93 -0.05 -0.33 -0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1460.369 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 366.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 16 10 9 17 12 8 2 14 11 7 15 5 13 6 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.18 10 0.37 11 0.37 12 0.1 13 0.41 15 -0.14 16 -0.15 17 0.31 18 -0.15 19 -0.15 2 -0.36 20 0.62 21 0.14 22 0.18 23 -0.15 24 0.08 25 -0.15 26 0.08 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 -0.15 34 0.28 4 -0.84 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 58 0.15 6 -0.62 7 -0.62 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 13 cation 3 6 7 20 cation 6 12 15 16 19 22 25 rings 6 14 17 18 23 24 26 rings 6 27 28 29 30 31 33 rings 6 4 5 8 9 10 11 rings 6 6 7 13 14 17 20 rings 34 0 0 0 0 0 0 0 1 1