PC-Compounds ::= { { id { id cid 35137 }, 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 }, element { s, n, n, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 12, 12, 12, 13, 13, 13 }, aid2 { 14, 15, 8, 10, 20, 9, 11, 21, 10, 11, 11, 14, 10, 14, 15, 12, 16, 17, 13, 18, 19, 22, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, double, triple, 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 }, conformers { { x { { 3934, 10, -4 }, { -27441, 10, -4 }, { 1846, 10, -3 }, { -4553, 10, -4 }, { 1114, 10, -3 }, { -12341, 10, -4 }, { 20371, 10, -4 }, { -38886, 10, -4 }, { 32144, 10, -4 }, { -14371, 10, -4 }, { 783, 10, -3 }, { -51639, 10, -4 }, { 41119, 10, -4 }, { 547, 10, -4 }, { 13686, 10, -4 }, { -38112, 10, -4 }, { -39357, 10, -4 }, { 33699, 10, -4 }, { 35018, 10, -4 }, { -28792, 10, -4 }, { 15929, 10, -4 }, { -5281, 10, -3 }, { -5159, 10, -3 }, { -60357, 10, -4 }, { 39993, 10, -4 }, { 38695, 10, -4 }, { 51613, 10, -4 } }, y { { -27314, 10, -4 }, { 9715, 10, -4 }, { 19293, 10, -4 }, { 14808, 10, -4 }, { -2357, 10, -4 }, { -7259, 10, -4 }, { -34015, 10, -4 }, { 1048, 10, -4 }, { 15724, 10, -4 }, { 5629, 10, -4 }, { 10138, 10, -4 }, { 8733, 10, -4 }, { 27643, 10, -4 }, { -10501, 10, -4 }, { -31285, 10, -4 }, { -7384, 10, -4 }, { -2981, 10, -4 }, { 12368, 10, -4 }, { 7524, 10, -4 }, { 19384, 10, -4 }, { 28721, 10, -4 }, { 17148, 10, -4 }, { 12757, 10, -4 }, { 2203, 10, -4 }, { 31152, 10, -4 }, { 35997, 10, -4 }, { 24962, 10, -4 } }, z { { 10379, 10, -4 }, { -2145, 10, -4 }, { -985, 10, -4 }, { -1644, 10, -4 }, { 4255, 10, -4 }, { 3662, 10, -4 }, { -11959, 10, -4 }, { -745, 10, -4 }, { 1088, 10, -4 }, { 27, 10, -4 }, { 62, 10, -3 }, { -3628, 10, -4 }, { -1629, 10, -4 }, { 5583, 10, -4 }, { -288, 10, -3 }, { -7704, 10, -4 }, { 9437, 10, -4 }, { 11406, 10, -4 }, { -5596, 10, -4 }, { -4879, 10, -4 }, { -3712, 10, -4 }, { 3284, 10, -4 }, { -13815, 10, -4 }, { -2574, 10, -4 }, { -11943, 10, -4 }, { 5027, 10, -4 }, { -61, 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 "0000894100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 297023, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30488, 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 { "12500047 106 18124031501758094880", "13380535 76 18334856168528660731", "13911882 115 18189352302432823291", "15502722 9 18410011005486732199", "17539 30 17478042126391140806", "20388580 30 18057321674247133991", "20524608 308 17978512267229073848", "20645477 70 18337944594382131663", "20671657 53 17978786805754791971", "20871998 184 17833844041973766282", "20871998 22 17979908320336501635", "21499 59 18335693996690005149", "21524375 3 18189046663020350576", "22713019 5 17408220921513328838", "23402539 116 18268704085724810428", "23419403 2 17683852835661845666", "23558518 356 17250046300086795856", "23598288 3 17391646857898529904", "2748010 2 18190760784589470994", "3071541 12 18266463100696395857", "3071541 250 18123757452167545431", "3071541 37 18334295348895004677", "3084891 72 18341049726387558520", "352729 6 18191032411253703169", "366044 4 18262514921997686761", "42630746 31 18410569561757187947", "474229 33 18119248608865109139", "7364860 26 18340484461171905635", "81228 2 17253977062307530241", "81539 233 18335133198351415525" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28266, 10, -2 }, { 696, 10, -2 }, { 396, 10, -2 }, { 82, 10, -2 }, { 652, 10, -2 }, { 377, 10, -2 }, { -2, 10, -2 }, { -677, 10, -2 }, { -115, 10, -2 }, { -476, 10, -2 }, { -61, 10, -2 }, { -19, 10, -2 }, { 6, 10, -1 }, { 63, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 549556, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1689, 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 { 1, 39, 49, 57, 36, 22, 53, 35, 33, 12, 24, 20, 56, 45, 61, 8, 59, 54, 21, 25, 34, 51, 38, 23, 15, 62, 7, 46, 41, 60, 4, 43, 44, 31, 48, 50, 64, 17, 55, 14, 11, 52, 18, 27, 58, 26, 3, 47, 63, 29, 42, 28, 32, 19, 16, 30, 5, 37, 40, 9, 10, 13, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.14", "10 0.72", "11 0.72", "14 0.72", "15 0.59", "2 -0.87", "20 0.4", "21 0.4", "3 -0.87", "4 -0.62", "5 -0.62", "6 -0.62", "7 -0.56", "8 0.37", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 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 { "6", "1 2 donor", "1 3 donor", "1 7 acceptor", "4 2 4 6 10 cation", "4 3 4 5 11 cation", "6 4 5 6 10 11 14 rings" } } }, count { heavy-atom 15, 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 5 } } }