PC-Compounds ::= { { id { id cid 75524 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16 }, aid2 { 2, 3, 4, 17, 5, 6, 18, 7, 11, 19, 8, 12, 20, 9, 13, 21, 10, 14, 22, 9, 23, 24, 10, 25, 26, 27, 28, 29, 30, 15, 31, 32, 15, 33, 34, 16, 35, 36, 16, 37, 38, 39, 40, 41, 42 }, 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 } }, stereo { tetrahedral { center 3, above 1, top 7, bottom 11, below 19, parity any, type tetrahedral }, tetrahedral { center 4, above 1, top 8, bottom 12, below 20, parity any, type tetrahedral }, tetrahedral { center 5, above 2, top 9, bottom 13, below 21, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 10, bottom 14, below 22, 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 }, conformers { { x { { 5407, 10, -4 }, { -7676, 10, -4 }, { 137, 10, -2 }, { 13699, 10, -4 }, { -16048, 10, -4 }, { -1605, 10, -3 }, { 5494, 10, -4 }, { 549, 10, -3 }, { -7595, 10, -4 }, { -7599, 10, -4 }, { 26675, 10, -4 }, { 26676, 10, -4 }, { -22902, 10, -4 }, { -22904, 10, -4 }, { 34856, 10, -4 }, { -31223, 10, -4 }, { 2879, 10, -4 }, { -4831, 10, -4 }, { 16436, 10, -4 }, { 16433, 10, -4 }, { -24048, 10, -4 }, { -2405, 10, -3 }, { 338, 10, -3 }, { 11329, 10, -4 }, { 11324, 10, -4 }, { 3376, 10, -4 }, { -5227, 10, -4 }, { -13412, 10, -4 }, { -13417, 10, -4 }, { -5231, 10, -4 }, { 32731, 10, -4 }, { 24343, 10, -4 }, { 24347, 10, -4 }, { 32732, 10, -4 }, { -15525, 10, -4 }, { -29429, 10, -4 }, { -29433, 10, -4 }, { -15528, 10, -4 }, { 43698, 10, -4 }, { 38486, 10, -4 }, { -39628, 10, -4 }, { -35533, 10, -4 } }, y { { 0, 10, 0 }, { -1, 10, -4 }, { -12684, 10, -4 }, { 12685, 10, -4 }, { -12744, 10, -4 }, { 12743, 10, -4 }, { -25313, 10, -4 }, { 25313, 10, -4 }, { -25407, 10, -4 }, { 25406, 10, -4 }, { -12642, 10, -4 }, { 12645, 10, -4 }, { -12629, 10, -4 }, { 12628, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -12771, 10, -4 }, { 12773, 10, -4 }, { -12973, 10, -4 }, { 12971, 10, -4 }, { -26093, 10, -4 }, { -34207, 10, -4 }, { 34208, 10, -4 }, { 26092, 10, -4 }, { -26342, 10, -4 }, { -34313, 10, -4 }, { 34312, 10, -4 }, { 26342, 10, -4 }, { -21423, 10, -4 }, { -13372, 10, -4 }, { 1338, 10, -3 }, { 21425, 10, -4 }, { -13367, 10, -4 }, { -21393, 10, -4 }, { 2139, 10, -3 }, { 13367, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 } }, z { { 99, 10, -4 }, { -814, 10, -3 }, { -2735, 10, -4 }, { -2735, 10, -4 }, { -5692, 10, -4 }, { -5692, 10, -4 }, { 133, 10, -4 }, { 134, 10, -4 }, { -7734, 10, -4 }, { -7733, 10, -4 }, { 5462, 10, -4 }, { 5459, 10, -4 }, { 8069, 10, -4 }, { 807, 10, -3 }, { 2959, 10, -4 }, { 10076, 10, -4 }, { 10794, 10, -4 }, { -18773, 10, -4 }, { -13384, 10, -4 }, { -13384, 10, -4 }, { -1323, 10, -3 }, { -1323, 10, -3 }, { 10866, 10, -4 }, { -2541, 10, -4 }, { -2539, 10, -4 }, { 10866, 10, -4 }, { -18414, 10, -4 }, { -5075, 10, -4 }, { -5075, 10, -4 }, { -18413, 10, -4 }, { 2926, 10, -4 }, { 16162, 10, -4 }, { 16158, 10, -4 }, { 2916, 10, -4 }, { 16137, 10, -4 }, { 9011, 10, -4 }, { 9012, 10, -4 }, { 16138, 10, -4 }, { 9433, 10, -4 }, { -7393, 10, -4 }, { 3027, 10, -4 }, { 20151, 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 "0001270400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 284524, 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 { 20453, 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 { "10967382 1 18410852161714721294", "11086676 242 18334022717250669032", "11132069 177 18341606049300776944", "11471102 22 18335434464321122610", "11680986 33 17833547899382987870", "12011746 2 18410297977947689893", "12251169 10 18411707620521221481", "12382932 28 18339081492877273528", "12696612 119 18337678619209097540", "13140716 1 18410852118912618224", "13172582 1 18411985788188497612", "14251711 518 18335689538345211898", "14617773 55 17626668563288592455", "14761567 1 15672102128773806815", "14817 1 12365578280047616747", "15001771 113 17690557906723274141", "15309172 13 18413108333699514858", "15775835 57 18271531978191393914", "16945 1 18410852165988466246", "193761 8 17834392319923213630", "19591789 44 18339933606200227158", "20871998 184 18337107869516179357", "22112679 90 17125370456146701855", "22445834 79 18122350348014631409", "23184049 59 18411990177998515227", "2334 1 18410569626002284430", "23388829 49 17836357520843131111", "23419403 2 11403488219431399702", "23463225 33 18335704961503998416", "23493267 7 17608090867038664296", "23559900 14 17695628447479736702", "2748010 2 18266735788338596756", "2897 32 17040071511846011997", "598444 67 17831871148445570791", "6992083 37 18340490096126702595", "81228 2 18052801822474136218", "8809292 202 17974010539938438570" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32927, 10, -2 }, { 425, 10, -2 }, { 303, 10, -2 }, { 97, 10, -2 }, { 137, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 0, 10, 0 }, { -152, 10, -2 }, { -15, 10, -2 }, { 51, 10, -2 }, { -41, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 699071, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1774, 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 "2010.05.05" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 2, 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 { "4", "6 1 2 3 5 7 9 rings", "6 1 2 4 6 8 10 rings", "6 1 3 4 11 12 15 rings", "6 2 5 6 13 14 16 rings" } } }, count { heavy-atom 16, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }