PC-Compounds ::= { { id { id cid 20972 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 7, 9, 29, 8, 10, 30, 4, 5, 17, 18, 6, 19, 20, 7, 21, 22, 8, 23, 24, 25, 26, 27, 28, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 16, 41, 42, 43, 44, 45, 46, 47, 48 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 43678, 10, -4 }, { -43644, 10, -4 }, { 6121, 10, -4 }, { -6389, 10, -4 }, { 1919, 10, -3 }, { -19142, 10, -4 }, { 31662, 10, -4 }, { -31619, 10, -4 }, { 55664, 10, -4 }, { -55621, 10, -4 }, { 68163, 10, -4 }, { -68133, 10, -4 }, { 80882, 10, -4 }, { -80839, 10, -4 }, { 93367, 10, -4 }, { -93341, 10, -4 }, { 5812, 10, -4 }, { 6056, 10, -4 }, { -6323, 10, -4 }, { -6228, 10, -4 }, { 19234, 10, -4 }, { 19446, 10, -4 }, { -19348, 10, -4 }, { -19042, 10, -4 }, { 31366, 10, -4 }, { 31643, 10, -4 }, { -31558, 10, -4 }, { -31393, 10, -4 }, { 43572, 10, -4 }, { -43611, 10, -4 }, { 55876, 10, -4 }, { 55718, 10, -4 }, { -55752, 10, -4 }, { -55735, 10, -4 }, { 68115, 10, -4 }, { 68137, 10, -4 }, { -68168, 10, -4 }, { -68048, 10, -4 }, { 80907, 10, -4 }, { 81145, 10, -4 }, { -80921, 10, -4 }, { -81019, 10, -4 }, { 93817, 10, -4 }, { 102338, 10, -4 }, { 93576, 10, -4 }, { -93732, 10, -4 }, { -102301, 10, -4 }, { -93631, 10, -4 } }, y { { 3235, 10, -4 }, { -3315, 10, -4 }, { -422, 10, -3 }, { 4596, 10, -4 }, { 3768, 10, -4 }, { -3878, 10, -4 }, { -5041, 10, -4 }, { 4925, 10, -4 }, { -5011, 10, -4 }, { 4958, 10, -4 }, { 3769, 10, -4 }, { -38, 10, -2 }, { -4712, 10, -4 }, { 4707, 10, -4 }, { 3965, 10, -4 }, { -3946, 10, -4 }, { -10851, 10, -4 }, { -10672, 10, -4 }, { 11191, 10, -4 }, { 11013, 10, -4 }, { 10761, 10, -4 }, { 9857, 10, -4 }, { -10122, 10, -4 }, { -10664, 10, -4 }, { -11084, 10, -4 }, { -11885, 10, -4 }, { 11715, 10, -4 }, { 11038, 10, -4 }, { 9675, 10, -4 }, { -9714, 10, -4 }, { -11838, 10, -4 }, { -1109, 10, -3 }, { 11741, 10, -4 }, { 11083, 10, -4 }, { 10593, 10, -4 }, { 9981, 10, -4 }, { -1058, 10, -3 }, { -10056, 10, -4 }, { -11076, 10, -4 }, { -11349, 10, -4 }, { 11116, 10, -4 }, { 11301, 10, -4 }, { 10249, 10, -4 }, { -2302, 10, -4 }, { 10484, 10, -4 }, { -10273, 10, -4 }, { 234, 10, -3 }, { -1042, 10, -3 } }, z { { 219, 10, -4 }, { 18, 10, -4 }, { 371, 10, -4 }, { 233, 10, -4 }, { 652, 10, -4 }, { 268, 10, -4 }, { 8, 10, -4 }, { -232, 10, -4 }, { -284, 10, -4 }, { -348, 10, -4 }, { 19, 10, -4 }, { 11, 10, -4 }, { -286, 10, -4 }, { -151, 10, -4 }, { -343, 10, -4 }, { -153, 10, -4 }, { 9106, 10, -4 }, { -8503, 10, -4 }, { 8993, 10, -4 }, { -8659, 10, -4 }, { -7811, 10, -4 }, { 9782, 10, -4 }, { 929, 10, -3 }, { -8356, 10, -4 }, { -914, 10, -3 }, { 8575, 10, -4 }, { 8381, 10, -4 }, { -9337, 10, -4 }, { -7686, 10, -4 }, { -792, 10, -3 }, { 8297, 10, -4 }, { -9415, 10, -4 }, { 827, 10, -3 }, { -9448, 10, -4 }, { -8576, 10, -4 }, { 9067, 10, -4 }, { -862, 10, -3 }, { 9027, 10, -4 }, { -9212, 10, -4 }, { 8435, 10, -4 }, { -9044, 10, -4 }, { 8604, 10, -4 }, { 8609, 10, -4 }, { -55, 10, -3 }, { -9135, 10, -4 }, { 8771, 10, -4 }, { -257, 10, -4 }, { -8975, 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 "000051EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -129225, 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 { 35522, 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 { "11315181 36 18273218604055105761", "12091667 2 18407760335945680513", "14123256 10 18410293605396688750", "14251764 18 18411136917935559523", "14251764 46 18410856563940051110", "17834076 25 18410575084663078918", "22224240 67 16153427259358062842", "232437 2 18343864420298633759", "23521765 1 18341894090834051077", "23581129 1 18409448089539575815", "246663 6 18410857659151417347", "33684 2 18410573980856490346", "4325135 7 18409730659738221974", "67123 10 18410573998036353031", "8209 1 18410293609987042124" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31931, 10, -2 }, { 3392, 10, -2 }, { 79, 10, -2 }, { 61, 10, -2 }, { 18, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -3, 10, -2 }, { -54, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2, 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 { 567277, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2061, 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, 10, 26, 42, 28, 61, 84, 25, 41, 16, 13, 60, 78, 21, 38, 56, 76, 52, 54, 70, 37, 34, 47, 87, 74, 31, 85, 43, 46, 17, 88, 23, 81, 68, 51, 64, 80, 3, 83, 65, 75, 19, 14, 22, 5, 67, 73, 29, 66, 7, 86, 53, 11, 45, 48, 35, 33, 77, 69, 55, 50, 6, 32, 62, 72, 4, 89, 82, 36, 71, 59, 57, 18, 15, 79, 24, 58, 30, 20, 63, 12, 8, 40, 44, 27, 49, 39, 2, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.9", "10 0.27", "2 -0.9", "29 0.36", "30 0.36", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 13, 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 { "7", "1 1 cation", "1 1 donor", "1 15 hydrophobe", "1 16 hydrophobe", "1 2 cation", "1 2 donor", "4 3 4 5 6 hydrophobe" } } }, count { heavy-atom 16, 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 1 } } }