PC-Compounds ::= { { id { id cid 3358247 }, 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 { 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, c, h, h, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 21, 9, 13, 39, 12, 14, 42, 17, 21, 45, 16, 18, 8, 10, 11, 28, 9, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 13, 40, 41, 15, 19, 16, 20, 21, 18, 24, 25, 22, 43, 23, 44, 23, 46, 47, 26, 48, 27, 49, 27, 50, 51 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single, double, 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 { { 21593, 10, -4 }, { -2666, 10, -3 }, { 38942, 10, -4 }, { 264, 10, -3 }, { -2809, 10, -3 }, { -24678, 10, -4 }, { 66935, 10, -4 }, { 55004, 10, -4 }, { 49861, 10, -4 }, { 63329, 10, -4 }, { 78603, 10, -4 }, { 16327, 10, -4 }, { 2557, 10, -3 }, { -8226, 10, -4 }, { -21441, 10, -4 }, { -24145, 10, -4 }, { -28475, 10, -4 }, { -26891, 10, -4 }, { -6195, 10, -4 }, { -32227, 10, -4 }, { -26324, 10, -4 }, { -16981, 10, -4 }, { -29997, 10, -4 }, { -30542, 10, -4 }, { -27411, 10, -4 }, { -31039, 10, -4 }, { -29481, 10, -4 }, { 70078, 10, -4 }, { 46797, 10, -4 }, { 57882, 10, -4 }, { 57673, 10, -4 }, { 46542, 10, -4 }, { 54712, 10, -4 }, { 71713, 10, -4 }, { 60924, 10, -4 }, { 76627, 10, -4 }, { 80889, 10, -4 }, { 87615, 10, -4 }, { 41201, 10, -4 }, { 19019, 10, -4 }, { 17974, 10, -4 }, { 817, 10, -4 }, { 3757, 10, -4 }, { -42415, 10, -4 }, { -29451, 10, -4 }, { -15252, 10, -4 }, { -38395, 10, -4 }, { -31791, 10, -4 }, { -26186, 10, -4 }, { -32648, 10, -4 }, { -29866, 10, -4 } }, y { { -3616, 10, -4 }, { 7758, 10, -4 }, { 11727, 10, -4 }, { 14969, 10, -4 }, { -14013, 10, -4 }, { -4156, 10, -4 }, { -1327, 10, -3 }, { -3666, 10, -4 }, { 2687, 10, -4 }, { -256, 10, -2 }, { -5854, 10, -4 }, { 19465, 10, -4 }, { 7829, 10, -4 }, { 23265, 10, -4 }, { 18407, 10, -4 }, { 4112, 10, -4 }, { -22873, 10, -4 }, { -17794, 10, -4 }, { 36933, 10, -4 }, { 26914, 10, -4 }, { -463, 10, -4 }, { 4544, 10, -3 }, { 4043, 10, -3 }, { -36508, 10, -4 }, { -2663, 10, -3 }, { -45212, 10, -4 }, { -40281, 10, -4 }, { -16607, 10, -4 }, { -907, 10, -3 }, { 4311, 10, -4 }, { 8595, 10, -4 }, { -5003, 10, -4 }, { -30792, 10, -4 }, { -32648, 10, -4 }, { -23036, 10, -4 }, { -3437, 10, -4 }, { 3431, 10, -4 }, { -12083, 10, -4 }, { 21451, 10, -4 }, { 23587, 10, -4 }, { 27045, 10, -4 }, { 5171, 10, -4 }, { 4129, 10, -3 }, { 23126, 10, -4 }, { -17694, 10, -4 }, { 55966, 10, -4 }, { 47054, 10, -4 }, { -40418, 10, -4 }, { -22934, 10, -4 }, { -55832, 10, -4 }, { -47066, 10, -4 } }, z { { -5102, 10, -4 }, { -24255, 10, -4 }, { -3015, 10, -4 }, { -326, 10, -4 }, { -16899, 10, -4 }, { 912, 10, -3 }, { 5812, 10, -4 }, { 7579, 10, -4 }, { -5318, 10, -4 }, { -2485, 10, -4 }, { -768, 10, -4 }, { -256, 10, -4 }, { -309, 10, -3 }, { 2045, 10, -4 }, { 1881, 10, -4 }, { -876, 10, -4 }, { -6106, 10, -4 }, { 6786, 10, -4 }, { 4715, 10, -4 }, { 43, 10, -2 }, { -15211, 10, -4 }, { 7135, 10, -4 }, { 6928, 10, -4 }, { -8301, 10, -4 }, { 17615, 10, -4 }, { 2571, 10, -4 }, { 1552, 10, -3 }, { 15779, 10, -4 }, { 12474, 10, -4 }, { 14559, 10, -4 }, { -10186, 10, -4 }, { -12364, 10, -4 }, { 1837, 10, -4 }, { -269, 10, -3 }, { -1285, 10, -3 }, { -11259, 10, -4 }, { 457, 10, -3 }, { -543, 10, -4 }, { -1126, 10, -4 }, { 9539, 10, -4 }, { -8002, 10, -4 }, { -2184, 10, -4 }, { 4978, 10, -4 }, { 4161, 10, -4 }, { -26268, 10, -4 }, { 918, 10, -3 }, { 8811, 10, -4 }, { -18361, 10, -4 }, { 27768, 10, -4 }, { 962, 10, -4 }, { 23993, 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 "00333E2700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 767601, 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 { 55851, 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 { "10391435 84 18337096939916167922", "10928967 22 17982460587699296758", "11036077 51 18266179439702624897", "12107183 9 17981913018582905755", "12788726 201 18340473488031514009", "12969540 37 17255969390520476707", "14150023 24 17979074877675247113", "14659021 117 18339911658732319072", "14844126 61 18410015424696837473", "14866123 147 18411423921347609091", "15250474 111 18261663763429253610", "15439362 3 17183342820891601525", "15728490 83 18333455348072111698", "18927931 339 18272091595767151948", "20775530 9 17969213606792834570", "21133410 171 17617038885908677994", "21133410 52 16545500196111576604", "21133410 58 17693924598908204615", "23466295 7 18334859463043097521", "3383291 50 18339925922672091611", "395649 100 18335420146229921034", "4073 2 18339924815135076898", "445580 42 18408604742667399264", "44802255 64 17604988109459998309", "484985 159 18407759240006580419", "508706 21 18272375218259445062", "5309563 4 18124319573166294655", "5364581 5 18129645492503292408", "58260988 521 18113912524955226825", "58260988 647 17910374415445094063", "613672 6 18051106366790452674", "6431902 208 18410009979485992182", "70251023 43 17834106825337597059", "7970288 3 18123190375036077890", "9981440 41 17988359243927101751" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52398, 10, -2 }, { 1367, 10, -2 }, { 651, 10, -2 }, { 136, 10, -2 }, { 4305, 10, -2 }, { 2, 10, -1 }, { 35, 10, -2 }, { 947, 10, -2 }, { -51, 10, -2 }, { -1045, 10, -2 }, { -219, 10, -2 }, { -156, 10, -2 }, { 7, 10, -1 }, { -7, 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 { 1112144, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2905, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 48, 15, 19, 29, 62, 61, 55, 35, 20, 45, 67, 26, 37, 4, 30, 54, 12, 70, 56, 47, 39, 6, 16, 11, 69, 13, 21, 34, 49, 8, 68, 52, 14, 51, 71, 38, 57, 22, 59, 10, 27, 24, 65, 7, 5, 64, 33, 41, 50, 40, 60, 32, 18, 31, 43, 28, 2, 9, 44, 17, 66, 23, 58, 36, 63, 25, 53, 42, 46 } } } } }, 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 -0.57", "12 0.43", "13 0.57", "14 0.1", "15 0.09", "16 0.36", "17 0.12", "18 0.18", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.63", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.73", "39 0.37", "4 -0.87", "42 0.4", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "6 -0.63", "9 0.3" } }, { 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 { 8, 10, 0 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 acceptor", "3 7 10 11 hydrophobe", "6 14 15 19 20 22 23 rings", "6 17 18 24 25 26 27 rings", "6 5 6 16 17 18 21 rings" } } }, count { heavy-atom 27, 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 12 } } }