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3.2487 3.3302 3.4641 1.4436 1.6488 -2.8173 -2.4841 -2.9457 -2.5467 -1.5444 -0.4802 -1.1253 -1.4903 -1.2944 0.3934 -0.4534 1.3352 0.6166 -2.947 2.0059 -0.6043 2.1034 -4.1625 2.7902 -2.9899 -1.6956 0.5552 -0.5831 -1.1824 -2.0672 2.1629 -1.5614 2.6348 0.7874 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03965CB200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 133.331 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.912 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18261390092476795260 10674148 151 10953461808930389650 11115154 58 13118279235571285334 11828532 37 17096096900102864059 12156800 1 17116845723727184530 12166972 35 18408886248120857729 12422481 6 18339071606374267346 12539745 222 16371833064606502186 12977781 61 17761201125497928662 13782708 43 16660942057659038339 13811026 1 17894343376369782880 15183329 4 18130794486226829289 15274700 34 18193847157544124091 15297060 5 17274812576180137362 15320295 40 17894900820022286353 15439362 3 17898290755952406613 15799311 1 17560252422634118703 18365409 1 17559950107458016087 19319366 153 17989201525985824111 1979834 28 18272379658622580799 21223535 225 18041559132325090557 22149856 69 17631754698627636707 24771750 20 17985263234275014809 24893992 56 16153427243402111289 25019877 29 17846492630144888207 3380486 77 17822870709896621954 4066623 53 17530682108917658565 4340502 62 17418372484960590614 46194498 28 18408328804705471173 513532 50 18338244773187438902 58260988 393 17131835330814001672 6004065 56 18261392281986781129 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 825.92 17.18 4.11 2.61 30.73 1.66 0.66 -5.94 -8.45 -3.38 3.28 -1.72 -0.29 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1781.968 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 452.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 33 27 52 51 35 53 47 48 55 15 61 50 42 9 59 57 34 26 38 40 19 37 21 31 25 46 20 22 30 58 32 17 36 41 56 11 4 54 12 29 10 44 14 6 23 13 16 28 45 2 24 7 8 3 18 49 43 5 39 60 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.3 11 0.3 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 19 0.05 2 -0.57 20 -0.15 21 -0.14 22 0.28 24 0.57 25 0.3 26 0.2 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 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 3 donor 1 37 hydrophobe 1 4 acceptor 1 7 cation 5 7 14 16 18 20 rings 6 18 20 28 30 32 34 rings 6 19 21 29 31 33 35 rings 6 36 38 39 40 41 42 rings 42 4 4 0 0 0 0 0 1 1