PC-Compounds ::= { { id { id cid 18715488 }, 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 }, element { f, f, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 16, 16, 16 }, aid2 { 14, 14, 15, 30, 15, 6, 7, 17, 18, 11, 15, 19, 9, 10, 12, 13, 14, 12, 20, 13, 21, 22, 23, 24, 25, 26, 16, 27, 28, 29 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 11, bottom 15, below 19, parity any, type tetrahedral } }, 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 }, conformers { { x { { -39959, 10, -4 }, { -42668, 10, -4 }, { 28575, 10, -4 }, { 37923, 10, -4 }, { 21185, 10, -4 }, { 30438, 10, -4 }, { 6645, 10, -4 }, { -20241, 10, -4 }, { -1585, 10, -4 }, { 1432, 10, -4 }, { 43811, 10, -4 }, { -15027, 10, -4 }, { -12011, 10, -4 }, { -34611, 10, -4 }, { 3286, 10, -3 }, { -36768, 10, -4 }, { 2436, 10, -3 }, { 22049, 10, -4 }, { 25609, 10, -4 }, { 2367, 10, -4 }, { 7723, 10, -4 }, { 49096, 10, -4 }, { 50326, 10, -4 }, { 42291, 10, -4 }, { -21317, 10, -4 }, { -15934, 10, -4 }, { -47406, 10, -4 }, { -31335, 10, -4 }, { -33561, 10, -4 }, { 30077, 10, -4 } }, y { { 9859, 10, -4 }, { -8759, 10, -4 }, { 16681, 10, -4 }, { 14377, 10, -4 }, { -10626, 10, -4 }, { -5535, 10, -4 }, { -7256, 10, -4 }, { -1016, 10, -4 }, { -16082, 10, -4 }, { 4689, 10, -4 }, { -12971, 10, -4 }, { -12962, 10, -4 }, { 7809, 10, -4 }, { 2328, 10, -4 }, { 9346, 10, -4 }, { 10115, 10, -4 }, { -6815, 10, -4 }, { -2155, 10, -3 }, { -7016, 10, -4 }, { -25404, 10, -4 }, { 11647, 10, -4 }, { -12038, 10, -4 }, { -8882, 10, -4 }, { -23617, 10, -4 }, { -19912, 10, -4 }, { 17161, 10, -4 }, { 12387, 10, -4 }, { 19621, 10, -4 }, { 4317, 10, -4 }, { 2628, 10, -3 } }, z { { -8803, 10, -4 }, { 1937, 10, -4 }, { 12716, 10, -4 }, { -7832, 10, -4 }, { -7084, 10, -4 }, { 4088, 10, -4 }, { -4892, 10, -4 }, { -837, 10, -4 }, { 2105, 10, -4 }, { -9861, 10, -4 }, { 4421, 10, -4 }, { 4132, 10, -4 }, { -7834, 10, -4 }, { 1338, 10, -4 }, { 2111, 10, -4 }, { 14294, 10, -4 }, { -16882, 10, -4 }, { -7851, 10, -4 }, { 13837, 10, -4 }, { 6053, 10, -4 }, { -15347, 10, -4 }, { -513, 10, -3 }, { 12219, 10, -4 }, { 6468, 10, -4 }, { 9632, 10, -4 }, { -11739, 10, -4 }, { 15551, 10, -4 }, { 14184, 10, -4 }, { 23011, 10, -4 }, { 11362, 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 "011D936000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 31276, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11132069 177 18261386762837397334", "11543360 7 16702296880043813733", "11769659 78 12468644958057716049", "12119455 92 18201993296494460198", "12162725 195 17917432003539743906", "12251169 10 18334008381145804270", "12644460 14 16951999281862815252", "12670546 177 11887083515357262905", "12670546 56 14707202223680751511", "13296908 3 17603301544437640294", "13675066 3 17240486892274770815", "13922767 16 18340483379125022622", "16945 1 17676781902580591847", "17804303 29 18115308869729787174", "18186145 218 18341621369132630103", "19026448 5 17346315951879688327", "19862831 5 13973973094703873134", "20281407 28 12396298166454599735", "20528008 55 18408600370454021415", "212847 35 18412829066631633888", "21501502 16 18339918333364983902", "21524375 3 18342454824627052478", "22854114 59 18334859419956079599", "23402539 116 18339631266045305567", "23559900 14 18260830371763533662", "3286 77 18273206500209595824", "351380 180 18343013363616918600", "42 15 17749107751606830410", "449060 62 18410015459510249556", "474 4 18272370884046625313", "5104073 3 18335422374035657529", "633830 44 18059303067098344199", "69090 78 18410851070846184967", "7364860 26 18193271888885876546", "90316 7 16153703189848596781" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30299, 10, -2 }, { 845, 10, -2 }, { 162, 10, -2 }, { 107, 10, -2 }, { 58, 10, -2 }, { 6, 10, -2 }, { -11, 10, -2 }, { 137, 10, -2 }, { -158, 10, -2 }, { -88, 10, -2 }, { -21, 10, -2 }, { 18, 10, -2 }, { 32, 10, -2 }, { -1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 625012, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1747, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 19, 50, 39, 51, 28, 20, 47, 16, 8, 41, 17, 27, 18, 54, 13, 2, 48, 25, 15, 34, 38, 49, 44, 11, 9, 53, 45, 32, 7, 21, 26, 36, 23, 46, 43, 42, 31, 33, 14, 6, 37, 1, 10, 24, 22, 5, 40, 52, 35, 29, 30, 4, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "19", "1 -0.34", "10 -0.15", "12 -0.15", "13 -0.15", "14 0.82", "15 0.66", "2 -0.34", "20 0.15", "21 0.15", "25 0.15", "26 0.15", "3 -0.65", "30 0.5", "4 -0.57", "5 0.14", "6 0.06", "7 -0.14", "8 -0.14", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 11 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 15 anion", "6 7 8 9 10 12 13 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }