PC-Compounds ::= { { id { id cid 44633869 }, 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, 52, 53, 54, 55, 56 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 8, 49, 11, 52, 22, 56, 22, 6, 7, 23, 24, 8, 25, 26, 9, 27, 28, 11, 29, 10, 30, 31, 12, 32, 33, 14, 34, 19, 35, 36, 15, 16, 37, 38, 18, 41, 17, 39, 40, 18, 42, 43, 20, 44, 45, 46, 22, 47, 48, 21, 50, 51, 53, 54, 55 }, order { 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, 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 } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 8, bottom 14, below 34, parity any, type tetrahedral }, planar { left 14, ltop 11, lbottom 41, right 18, rtop 46, rbottom 16, parity opposite, type planar } }, 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, 52, 53, 54, 55, 56 }, conformers { { x { { 45955, 10, -4 }, { 58843, 10, -4 }, { -61975, 10, -4 }, { -48834, 10, -4 }, { 2555, 10, -3 }, { 29023, 10, -4 }, { 11671, 10, -4 }, { 43194, 10, -4 }, { -125, 10, -4 }, { -13632, 10, -4 }, { 45268, 10, -4 }, { -25355, 10, -4 }, { 3091, 10, -4 }, { 35803, 10, -4 }, { -6442, 10, -4 }, { 17732, 10, -4 }, { -21033, 10, -4 }, { 26858, 10, -4 }, { -38937, 10, -4 }, { -3105, 10, -3 }, { -45544, 10, -4 }, { -50059, 10, -4 }, { 33065, 10, -4 }, { 25752, 10, -4 }, { 28247, 10, -4 }, { 21779, 10, -4 }, { 9985, 10, -4 }, { 11759, 10, -4 }, { 50572, 10, -4 }, { 1425, 10, -4 }, { -483, 10, -4 }, { -13246, 10, -4 }, { -15434, 10, -4 }, { 43909, 10, -4 }, { -25562, 10, -4 }, { -23597, 10, -4 }, { 1027, 10, -4 }, { 1214, 10, -4 }, { -4783, 10, -4 }, { -4346, 10, -4 }, { 36532, 10, -4 }, { 19765, 10, -4 }, { 19683, 10, -4 }, { -22553, 10, -4 }, { -23127, 10, -4 }, { 26059, 10, -4 }, { -38781, 10, -4 }, { -41097, 10, -4 }, { 44922, 10, -4 }, { -29732, 10, -4 }, { -28919, 10, -4 }, { 59889, 10, -4 }, { -47316, 10, -4 }, { -48157, 10, -4 }, { -52244, 10, -4 }, { -69416, 10, -4 } }, y { { -8672, 10, -4 }, { 45, 10, -2 }, { -23691, 10, -4 }, { -617, 10, -3 }, { -22752, 10, -4 }, { -18014, 10, -4 }, { -29207, 10, -4 }, { -12099, 10, -4 }, { -20583, 10, -4 }, { -2774, 10, -3 }, { 258, 10, -4 }, { -19056, 10, -4 }, { 24077, 10, -4 }, { 11538, 10, -4 }, { 35444, 10, -4 }, { 2836, 10, -3 }, { 30927, 10, -4 }, { 17136, 10, -4 }, { -25975, 10, -4 }, { 41795, 10, -4 }, { 37242, 10, -4 }, { -17317, 10, -4 }, { -29965, 10, -4 }, { -14334, 10, -4 }, { -26477, 10, -4 }, { -10638, 10, -4 }, { -32179, 10, -4 }, { -38485, 10, -4 }, { -19723, 10, -4 }, { -1746, 10, -3 }, { -11444, 10, -4 }, { -36846, 10, -4 }, { -30926, 10, -4 }, { -2687, 10, -4 }, { -9791, 10, -4 }, { -16035, 10, -4 }, { 20844, 10, -4 }, { 15429, 10, -4 }, { 4402, 10, -3 }, { 3879, 10, -3 }, { 15424, 10, -4 }, { 31611, 10, -4 }, { 36949, 10, -4 }, { 22178, 10, -4 }, { 27677, 10, -4 }, { 13492, 10, -4 }, { -35302, 10, -4 }, { -28267, 10, -4 }, { -16731, 10, -4 }, { 50492, 10, -4 }, { 45159, 10, -4 }, { 12379, 10, -4 }, { 28785, 10, -4 }, { 3415, 10, -3 }, { 45388, 10, -4 }, { -1828, 10, -3 } }, z { { 20279, 10, -4 }, { -1336, 10, -4 }, { 2224, 10, -4 }, { 8403, 10, -4 }, { -8402, 10, -4 }, { 5755, 10, -4 }, { -9388, 10, -4 }, { 6715, 10, -4 }, { -4725, 10, -4 }, { -547, 10, -3 }, { -23, 10, -2 }, { -789, 10, -4 }, { -4489, 10, -4 }, { 1052, 10, -4 }, { -739, 10, -4 }, { -3219, 10, -4 }, { -1737, 10, -4 }, { -7242, 10, -4 }, { -184, 10, -3 }, { 2208, 10, -4 }, { 1486, 10, -4 }, { 3555, 10, -4 }, { -11823, 10, -4 }, { -15396, 10, -4 }, { 12704, 10, -4 }, { 937, 10, -3 }, { -19814, 10, -4 }, { -3526, 10, -4 }, { 3924, 10, -4 }, { 5658, 10, -4 }, { -1078, 10, -3 }, { 633, 10, -4 }, { -1581, 10, -3 }, { -12761, 10, -4 }, { -6673, 10, -4 }, { 9616, 10, -4 }, { -14774, 10, -4 }, { 2006, 10, -4 }, { -7368, 10, -4 }, { 9491, 10, -4 }, { 11195, 10, -4 }, { 7055, 10, -4 }, { -9748, 10, -4 }, { 4709, 10, -4 }, { -12005, 10, -4 }, { -17452, 10, -4 }, { 3905, 10, -4 }, { -12332, 10, -4 }, { 2562, 10, -3 }, { -4339, 10, -4 }, { 12424, 10, -4 }, { -6943, 10, -4 }, { 8206, 10, -4 }, { -8684, 10, -4 }, { 4407, 10, -4 }, { 5628, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02A90F0D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 103, 10, -1 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5082, 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 { "10316853 100 17978518524928138141", "10688039 33 17967808375007823782", "10864689 126 17329719717406961605", "10939801 23 18266176317805206856", "12293681 4 18187653551765723659", "12788726 201 18334857238244724930", "13561361 72 18337953363961655297", "1361 2 17834395618954651273", "15483637 11 18338235964810836253", "19734167 9 17983834732636704040", "20621476 7 18411142475697216807", "3014063 31 18338234972045364109", "338550 245 18334869281196242997", "373842 8 18266172842949297799", "5283268 108 18410011048626724942", "57527573 199 17617092951510368016", "653340 110 18341049627328659609" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 1244, 10, -2 }, { 635, 10, -2 }, { 96, 10, -2 }, { 42, 10, -1 }, { 448, 10, -2 }, { -25, 10, -2 }, { -318, 10, -2 }, { -327, 10, -2 }, { 822, 10, -2 }, { 74, 10, -2 }, { -86, 10, -2 }, { -33, 10, -2 }, { -31, 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 { 798401, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 268, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 25, 40, 69, 67, 30, 41, 48, 78, 21, 80, 42, 35, 18, 14, 52, 24, 60, 61, 4, 46, 8, 62, 28, 2, 31, 51, 77, 43, 72, 5, 15, 7, 57, 65, 20, 63, 59, 54, 83, 50, 17, 34, 39, 66, 29, 38, 26, 79, 19, 44, 64, 32, 76, 33, 45, 75, 22, 53, 27, 36, 12, 3, 23, 13, 49, 47, 56, 82, 81, 68, 10, 55, 37, 74, 71, 11, 16, 9, 70, 73, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.68", "11 0.42", "14 -0.29", "16 0.14", "18 -0.29", "19 0.06", "2 -0.68", "22 0.66", "3 -0.65", "4 -0.57", "41 0.15", "46 0.15", "49 0.4", "52 0.4", "56 0.5", "8 0.28" } }, { 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 { 15, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 13 16 18 hydrophobe", "3 15 17 20 hydrophobe", "3 3 4 22 anion" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }