PC-Compounds ::= { { id { id cid 1103 }, 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 }, element { n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14 }, aid2 { 7, 9, 27, 8, 10, 28, 13, 37, 38, 14, 39, 40, 6, 7, 15, 16, 8, 17, 18, 19, 20, 21, 22, 11, 23, 24, 12, 25, 26, 13, 29, 30, 14, 31, 32, 33, 34, 35, 36 }, 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 } }, 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 }, conformers { { x { { 31077, 10, -4 }, { -31092, 10, -4 }, { 80341, 10, -4 }, { -80357, 10, -4 }, { 6572, 10, -4 }, { -6266, 10, -4 }, { 18959, 10, -4 }, { -19044, 10, -4 }, { 42957, 10, -4 }, { -43043, 10, -4 }, { 55832, 10, -4 }, { -55848, 10, -4 }, { 68465, 10, -4 }, { -68554, 10, -4 }, { 6646, 10, -4 }, { 6683, 10, -4 }, { -6225, 10, -4 }, { -6319, 10, -4 }, { 18807, 10, -4 }, { 18683, 10, -4 }, { -19019, 10, -4 }, { -18906, 10, -4 }, { 43065, 10, -4 }, { 42814, 10, -4 }, { -432, 10, -2 }, { -42964, 10, -4 }, { 31256, 10, -4 }, { -312, 10, -2 }, { 5598, 10, -3 }, { 55828, 10, -4 }, { -55931, 10, -4 }, { -55797, 10, -4 }, { 68507, 10, -4 }, { 68736, 10, -4 }, { -68659, 10, -4 }, { -6887, 10, -3 }, { 88671, 10, -4 }, { 80536, 10, -4 }, { -88736, 10, -4 }, { -80494, 10, -4 } }, y { { 3677, 10, -4 }, { -3632, 10, -4 }, { 337, 10, -3 }, { -3745, 10, -4 }, { 4524, 10, -4 }, { -384, 10, -3 }, { -4433, 10, -4 }, { 4577, 10, -4 }, { -474, 10, -3 }, { 4683, 10, -4 }, { 3529, 10, -4 }, { -3695, 10, -4 }, { -5097, 10, -4 }, { 4824, 10, -4 }, { 11104, 10, -4 }, { 10969, 10, -4 }, { -10453, 10, -4 }, { -10333, 10, -4 }, { -10965, 10, -4 }, { -10808, 10, -4 }, { 11184, 10, -4 }, { 10944, 10, -4 }, { -11306, 10, -4 }, { -11143, 10, -4 }, { 1129, 10, -3 }, { 11042, 10, -4 }, { 9691, 10, -4 }, { -9608, 10, -4 }, { 10128, 10, -4 }, { 10037, 10, -4 }, { -10252, 10, -4 }, { -10247, 10, -4 }, { -11647, 10, -4 }, { -11448, 10, -4 }, { 11329, 10, -4 }, { 11216, 10, -4 }, { -2481, 10, -4 }, { 9309, 10, -4 }, { 2038, 10, -4 }, { -9645, 10, -4 } }, z { { -218, 10, -4 }, { -212, 10, -4 }, { 499, 10, -4 }, { 459, 10, -4 }, { -399, 10, -4 }, { -368, 10, -4 }, { -275, 10, -4 }, { -213, 10, -4 }, { 3, 10, -4 }, { 39, 10, -4 }, { 15, 10, -3 }, { 133, 10, -4 }, { 194, 10, -4 }, { 208, 10, -4 }, { 8381, 10, -4 }, { -9277, 10, -4 }, { 8393, 10, -4 }, { -9219, 10, -4 }, { -9086, 10, -4 }, { 8646, 10, -4 }, { -8972, 10, -4 }, { 8719, 10, -4 }, { -8787, 10, -4 }, { 8909, 10, -4 }, { -8718, 10, -4 }, { 8977, 10, -4 }, { -8449, 10, -4 }, { -8471, 10, -4 }, { -8629, 10, -4 }, { 8996, 10, -4 }, { -8677, 10, -4 }, { 8948, 10, -4 }, { 8971, 10, -4 }, { -8726, 10, -4 }, { 9017, 10, -4 }, { -8682, 10, -4 }, { 13, 10, -4 }, { -7782, 10, -4 }, { -6, 10, -4 }, { -7851, 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 "0000044F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -144693, 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 { 406, 10, -1 } }, { 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 18131073749237347507", "12091667 2 18335139791875209961", "13533116 47 17313092017839703186", "14123256 10 18410573980856490354", "14251764 18 18411138021731605009", "14251764 46 18410575084663091914", "17834076 25 18342175565868823014", "18006028 8 18344145890880306201", "22224240 67 17240482524556781810", "23521765 1 18341894090834051076", "33684 2 18410573980856496843", "42788 4 18410573981257468948", "8209 1 18410573985156732397" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26819, 10, -2 }, { 2467, 10, -2 }, { 77, 10, -2 }, { 59, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -29, 10, -2 }, { -56, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 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 { 475562, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1701, 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, 45, 16, 4, 49, 37, 42, 24, 43, 11, 19, 48, 12, 23, 13, 17, 51, 26, 10, 34, 9, 21, 40, 46, 44, 54, 22, 50, 35, 5, 8, 25, 7, 15, 47, 30, 41, 6, 33, 36, 53, 29, 3, 28, 14, 52, 27, 38, 31, 20, 2, 39, 32, 18 } } } } }, 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 -0.9", "10 0.27", "13 0.27", "14 0.27", "2 -0.9", "27 0.36", "28 0.36", "3 -0.99", "37 0.36", "38 0.36", "39 0.36", "4 -0.99", "40 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 { 11, 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 { "8", "1 1 cation", "1 1 donor", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor" } } }, count { heavy-atom 14, 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 } } }