PC-Compounds ::= { { id { id cid 59782689 }, 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 }, element { o, o, o, o, o, o, 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, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23 }, aid2 { 13, 14, 7, 39, 10, 40, 17, 20, 8, 20, 8, 11, 12, 9, 15, 16, 13, 17, 24, 25, 26, 27, 28, 29, 30, 31, 32, 18, 19, 18, 35, 19, 36, 33, 34, 37, 38, 21, 22, 23, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 13, bottom 17, below 24, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -15224, 10, -4 }, { 52109, 10, -4 }, { -44457, 10, -4 }, { -31257, 10, -4 }, { 45922, 10, -4 }, { -39692, 10, -4 }, { 42168, 10, -4 }, { 37667, 10, -4 }, { 23961, 10, -4 }, { -37292, 10, -4 }, { 31121, 10, -4 }, { 48872, 10, -4 }, { -22547, 10, -4 }, { -2321, 10, -4 }, { 18251, 10, -4 }, { 16529, 10, -4 }, { -39571, 10, -4 }, { 5111, 10, -4 }, { 3388, 10, -4 }, { -32349, 10, -4 }, { -23161, 10, -4 }, { -10396, 10, -4 }, { -26831, 10, -4 }, { -41318, 10, -4 }, { 23368, 10, -4 }, { 26334, 10, -4 }, { 3521, 10, -3 }, { 56653, 10, -4 }, { 4171, 10, -3 }, { 53789, 10, -4 }, { -21335, 10, -4 }, { -19082, 10, -4 }, { -5007, 10, -3 }, { -36919, 10, -4 }, { 23925, 10, -4 }, { 20854, 10, -4 }, { 1172, 10, -4 }, { -2364, 10, -4 }, { 59773, 10, -4 }, { -41307, 10, -4 }, { -12444, 10, -4 }, { -4436, 10, -4 }, { -4255, 10, -4 }, { -20586, 10, -4 }, { -36107, 10, -4 } }, y { { 21943, 10, -4 }, { -1563, 10, -3 }, { 17775, 10, -4 }, { -4425, 10, -4 }, { 8533, 10, -4 }, { -18826, 10, -4 }, { -8527, 10, -4 }, { 3142, 10, -4 }, { 8002, 10, -4 }, { 18811, 10, -4 }, { -18629, 10, -4 }, { -3503, 10, -4 }, { 20757, 10, -4 }, { 17351, 10, -4 }, { 13068, 10, -4 }, { 7609, 10, -4 }, { 608, 10, -3 }, { 17744, 10, -4 }, { 12285, 10, -4 }, { -16396, 10, -4 }, { -26273, 10, -4 }, { -21721, 10, -4 }, { -39168, 10, -4 }, { 27387, 10, -4 }, { -1452, 10, -3 }, { -21997, 10, -4 }, { -27589, 10, -4 }, { 3867, 10, -4 }, { 1216, 10, -4 }, { -11717, 10, -4 }, { 3, 10, 0 }, { 12509, 10, -4 }, { 2989, 10, -4 }, { 7853, 10, -4 }, { 13631, 10, -4 }, { 366, 10, -3 }, { 21922, 10, -4 }, { 11939, 10, -4 }, { -9754, 10, -4 }, { 9816, 10, -4 }, { -15424, 10, -4 }, { -15957, 10, -4 }, { -30144, 10, -4 }, { -46865, 10, -4 }, { -42432, 10, -4 } }, z { { 4488, 10, -4 }, { 2385, 10, -4 }, { -16706, 10, -4 }, { -1359, 10, -4 }, { 11604, 10, -4 }, { 14496, 10, -4 }, { -5151, 10, -4 }, { 4, 10, -1 }, { 4126, 10, -4 }, { -438, 10, -3 }, { -8063, 10, -4 }, { -17907, 10, -4 }, { -7663, 10, -4 }, { 437, 10, -3 }, { -755, 10, -3 }, { 15922, 10, -4 }, { 3691, 10, -4 }, { -7428, 10, -4 }, { 16045, 10, -4 }, { 5023, 10, -4 }, { -1294, 10, -4 }, { -7674, 10, -4 }, { -977, 10, -4 }, { 111, 10, -3 }, { -14599, 10, -4 }, { 1207, 10, -4 }, { -12877, 10, -4 }, { -15607, 10, -4 }, { -24693, 10, -4 }, { -23239, 10, -4 }, { -13454, 10, -4 }, { -14033, 10, -4 }, { 3061, 10, -4 }, { 14181, 10, -4 }, { -16789, 10, -4 }, { 25079, 10, -4 }, { -16646, 10, -4 }, { 25257, 10, -4 }, { 3547, 10, -4 }, { -21326, 10, -4 }, { -1639, 10, -3 }, { -528, 10, -4 }, { -11034, 10, -4 }, { -54, 10, -2 }, { 3611, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0390362100000001" }, { 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 { 661492, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45681, 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 { "105312 117 17751344115629892453", "10759866 29 18188498978019191110", "107951 10 17604153606494942659", "11014199 57 17692531530254277734", "11370993 144 17775292680951320513", "11552529 35 17344344703445364371", "12422481 6 18121532157314397995", "12633257 1 17701843157159542371", "12670546 177 17967543350289087356", "12990986 174 18266175217644511746", "13402501 40 18343022168774875991", "13583140 156 17988351684943370552", "14251751 18 18410292489470323490", "14251751 93 18186517709357093825", "14251757 17 18341900632154113154", "14251757 5 18263379112583605814", "14251764 30 17606704649496932075", "14617045 38 18339372880738957271", "15163728 17 16810086201646889869", "15880784 105 15697708238582716564", "17093844 170 18411976923850979698", "17913733 40 17058632183847828088", "1813 80 17822571732374305172", "20775530 9 18126572455454371067", "21634736 98 17896322587183304349", "23559900 14 18343297072689312608", "3052486 1 18259981574641122818", "340366 18 18040719156147569773", "508706 21 18411697720880716831", "56633871 153 18124607628845630635", "574716 61 17168155575728752388", "602551 16 18410288116850588192", "633830 44 16298394530718305636", "6437827 68 18193838146254084138", "9709674 26 18342450478130438572", "9862886 166 18342176631822702050" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43811, 10, -2 }, { 1022, 10, -2 }, { 358, 10, -2 }, { 14, 10, -1 }, { 561, 10, -2 }, { 276, 10, -2 }, { -4, 10, -2 }, { 269, 10, -2 }, { 135, 10, -2 }, { -411, 10, -2 }, { 37, 10, -2 }, { 41, 10, -2 }, { -36, 10, -2 }, { 167, 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 { 896198, 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 { 2532, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 72, 69, 39, 84, 65, 91, 12, 51, 97, 68, 46, 50, 22, 20, 55, 89, 40, 85, 59, 36, 87, 26, 3, 28, 19, 47, 82, 54, 70, 52, 32, 17, 34, 24, 13, 29, 77, 93, 25, 62, 44, 78, 4, 80, 41, 33, 38, 96, 86, 42, 56, 30, 66, 11, 35, 76, 88, 94, 61, 10, 83, 79, 64, 8, 53, 75, 21, 9, 98, 5, 31, 23, 58, 14, 37, 95, 6, 7, 60, 92, 63, 90, 67, 18, 81, 49, 45, 27, 2, 57, 74, 15, 48, 16, 71, 99, 43, 73 } } } } }, 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 { "29", "1 -0.36", "10 0.28", "13 0.28", "14 0.08", "15 -0.15", "16 -0.15", "17 0.28", "18 -0.15", "19 -0.15", "2 -0.68", "20 0.71", "21 -0.12", "22 0.14", "23 -0.3", "3 -0.68", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.43", "40 0.4", "44 0.15", "45 0.15", "5 -0.57", "6 -0.57", "7 0.34", "8 0.42", "9 0.09" } }, { 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 { 9, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "3 7 11 12 hydrophobe", "6 9 14 15 16 18 19 rings" } } }, count { heavy-atom 23, 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 } } }