PC-Compounds ::= { { id { id cid 9076354 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { s, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 2, 3, 6, 15, 16, 25, 21, 10, 11, 18, 21, 43, 9, 24, 48, 22, 12, 30, 31, 13, 32, 33, 14, 34, 35, 14, 36, 37, 38, 39, 16, 17, 19, 18, 40, 20, 20, 41, 42, 22, 23, 24, 26, 27, 44, 45, 46, 28, 47, 29, 49, 29, 50, 51 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 32212, 10, -4 }, { 23012, 10, -4 }, { 44497, 10, -4 }, { 43404, 10, -4 }, { -16067, 10, -4 }, { 35893, 10, -4 }, { -11582, 10, -4 }, { -51028, 10, -4 }, { -37787, 10, -4 }, { 46386, 10, -4 }, { 24076, 10, -4 }, { 51125, 10, -4 }, { 28497, 10, -4 }, { 39472, 10, -4 }, { 23255, 10, -4 }, { 29906, 10, -4 }, { 9508, 10, -4 }, { 225, 10, -3 }, { 22648, 10, -4 }, { 882, 10, -3 }, { -19906, 10, -4 }, { -34147, 10, -4 }, { -44408, 10, -4 }, { -55638, 10, -4 }, { 4819, 10, -3 }, { -45825, 10, -4 }, { -68457, 10, -4 }, { -58597, 10, -4 }, { -69706, 10, -4 }, { 42399, 10, -4 }, { 55004, 10, -4 }, { 19432, 10, -4 }, { 16667, 10, -4 }, { 56056, 10, -4 }, { 58565, 10, -4 }, { 19915, 10, -4 }, { 3223, 10, -3 }, { 43012, 10, -4 }, { 35392, 10, -4 }, { 4953, 10, -4 }, { 27701, 10, -4 }, { 3291, 10, -4 }, { -1613, 10, -3 }, { 49034, 10, -4 }, { 58172, 10, -4 }, { 41592, 10, -4 }, { -37327, 10, -4 }, { -56396, 10, -4 }, { -77074, 10, -4 }, { -59866, 10, -4 }, { -79509, 10, -4 } }, y { { -3214, 10, -4 }, { -8689, 10, -4 }, { 3217, 10, -4 }, { 19871, 10, -4 }, { -4488, 10, -4 }, { -15284, 10, -4 }, { 14103, 10, -4 }, { 12989, 10, -4 }, { 1504, 10, -3 }, { -1157, 10, -3 }, { -21738, 10, -4 }, { -24067, 10, -4 }, { -34376, 10, -4 }, { -31363, 10, -4 }, { 8138, 10, -4 }, { 18311, 10, -4 }, { 6631, 10, -4 }, { 15502, 10, -4 }, { 27181, 10, -4 }, { 25779, 10, -4 }, { 4475, 10, -4 }, { 5469, 10, -4 }, { -2755, 10, -4 }, { 2453, 10, -4 }, { 28254, 10, -4 }, { -1385, 10, -3 }, { -2834, 10, -4 }, { -19307, 10, -4 }, { -1388, 10, -3 }, { -4408, 10, -4 }, { -7082, 10, -4 }, { -14944, 10, -4 }, { -24506, 10, -4 }, { -30836, 10, -4 }, { -21334, 10, -4 }, { -3894, 10, -3 }, { -41693, 10, -4 }, { -40689, 10, -4 }, { -25187, 10, -4 }, { -1498, 10, -4 }, { 35205, 10, -4 }, { 32764, 10, -4 }, { 20934, 10, -4 }, { 38489, 10, -4 }, { 24889, 10, -4 }, { 28296, 10, -4 }, { -18228, 10, -4 }, { 19177, 10, -4 }, { 1396, 10, -4 }, { -27892, 10, -4 }, { -18309, 10, -4 } }, z { { -15122, 10, -4 }, { -24854, 10, -4 }, { -19249, 10, -4 }, { 667, 10, -4 }, { -8223, 10, -4 }, { -352, 10, -3 }, { 5223, 10, -4 }, { 1212, 10, -3 }, { 11141, 10, -4 }, { 6426, 10, -4 }, { 2926, 10, -4 }, { 13772, 10, -4 }, { 10231, 10, -4 }, { 20398, 10, -4 }, { -5001, 10, -4 }, { 1677, 10, -4 }, { -3907, 10, -4 }, { 4041, 10, -4 }, { 9628, 10, -4 }, { 10809, 10, -4 }, { -765, 10, -4 }, { 2853, 10, -4 }, { -1635, 10, -4 }, { 4695, 10, -4 }, { -983, 10, -3 }, { -10135, 10, -4 }, { 3033, 10, -4 }, { -11941, 10, -4 }, { -5456, 10, -4 }, { 1368, 10, -3 }, { 1393, 10, -4 }, { 10143, 10, -4 }, { -4642, 10, -4 }, { 6682, 10, -4 }, { 21336, 10, -4 }, { 15287, 10, -4 }, { 2956, 10, -4 }, { 24929, 10, -4 }, { 28492, 10, -4 }, { -9332, 10, -4 }, { 14936, 10, -4 }, { 17039, 10, -4 }, { 11246, 10, -4 }, { -604, 10, -3 }, { -12769, 10, -4 }, { -18576, 10, -4 }, { -15276, 10, -4 }, { 18069, 10, -4 }, { 8075, 10, -4 }, { -18485, 10, -4 }, { -7029, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "008A7E8200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 700097, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55945, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10622 236 17608641726543902490", "11069576 57 18115877308715047622", "11135609 149 17678155153801272470", "11186622 123 18198898309160523895", "11443803 9 17988083430783312884", "12107183 9 18125726678210674993", "12166972 35 17968658199303242090", "12597179 24 17895478158622499792", "13533116 47 18410006659058976211", "13782708 43 17822287951417310059", "14068700 675 18265330600263739138", "14347332 77 18411132507853738761", "14565420 104 18056186106801899512", "15001296 14 18270112543504397255", "15183329 4 18273219686413413077", "15250474 111 18343576361438011679", "15324115 91 17895204307091237846", "15352257 5 17822584888782890547", "15799311 1 18334868229250846531", "16993427 108 17461137878676606722", "17134984 74 18336265759895394187", "17857418 61 18410853244516108195", "18681886 176 16845016830882935308", "19026451 147 18337106770553373170", "19315092 285 18411975841028565817", "19319366 153 18336547230803627430", "1979834 28 16845576396100824054", "20028762 73 18342453695431020422", "20775530 9 17463971255310810482", "21049683 118 17979056508885898384", "21421861 104 18340209592345591280", "22061861 79 16950565459061282555", "23522609 53 18125472836811472945", "23559900 14 18040723614106974233", "239999 70 18131078159841972772", "25222932 49 18343295985640255942", "3004659 81 18201446877996735685", "3411729 13 17702653497313882616", "345986 75 18129943373389455585", "3680242 22 18340491054063198051", "394071 54 13182729364459602907", "397830 11 11887383777391137119", "404807 78 17533796058648861594", "4073 2 18193840568736315633", "439807 62 18333448734301918863", "463206 1 18334858303048993987", "5104073 3 18060424646980192001", "513532 50 18060139847572504818", "6823239 73 17489323948894529980", "7970288 3 17984712116687637646" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55725, 10, -2 }, { 1631, 10, -2 }, { 357, 10, -2 }, { 159, 10, -2 }, { 2537, 10, -2 }, { 107, 10, -2 }, { -43, 10, -2 }, { 626, 10, -2 }, { -52, 10, -2 }, { -597, 10, -2 }, { 154, 10, -2 }, { -141, 10, -2 }, { 47, 10, -2 }, { -328, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1201047, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3069, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 114, 151, 50, 67, 78, 75, 66, 125, 97, 137, 44, 10, 105, 157, 153, 112, 11, 31, 24, 16, 69, 119, 61, 3, 47, 146, 15, 91, 71, 7, 109, 148, 129, 111, 88, 145, 144, 99, 13, 70, 95, 6, 152, 141, 140, 101, 84, 143, 120, 96, 108, 83, 147, 55, 149, 68, 138, 29, 123, 26, 155, 34, 118, 59, 30, 17, 154, 81, 20, 49, 92, 115, 89, 133, 80, 27, 36, 64, 156, 45, 62, 52, 102, 158, 98, 127, 113, 128, 46, 136, 5, 139, 60, 43, 28, 117, 90, 134, 54, 18, 93, 135, 121, 107, 122, 130, 38, 14, 8, 57, 42, 19, 132, 103, 58, 56, 126, 22, 87, 131, 33, 40, 159, 4, 94, 51, 63, 32, 82, 39, 37, 106, 76, 2, 73, 116, 65, 77, 53, 110, 25, 12, 104, 21, 74, 150, 48, 100, 124, 86, 160, 35, 79, 142, 23, 9, 41, 72, 85 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 1.45", "10 0.36", "11 0.36", "15 -0.01", "16 0.08", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.72", "22 0.2", "24 -0.15", "25 0.28", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "47 0.15", "48 0.27", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.85", "7 -0.55", "8 0.3", "9 -0.71" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 8 9 22 23 24 rings", "6 15 16 17 18 19 20 rings", "6 23 24 26 27 28 29 rings", "6 6 10 11 12 13 14 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }