PC-Compounds ::= { { id { id cid 654234 }, 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 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 6, 13, 12, 17, 14, 18, 13, 14, 8, 9, 10, 11, 14, 10, 19, 11, 20, 21, 22, 13, 15, 16, 23, 17, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 13269, 10, -4 }, { 43757, 10, -4 }, { -4758, 10, -3 }, { 16367, 10, -4 }, { -48569, 10, -4 }, { -168, 10, -4 }, { -27717, 10, -4 }, { -6552, 10, -4 }, { -7561, 10, -4 }, { -20326, 10, -4 }, { -21336, 10, -4 }, { 35448, 10, -4 }, { 2114, 10, -3 }, { -4208, 10, -3 }, { 41818, 10, -4 }, { 55574, 10, -4 }, { 56228, 10, -4 }, { -61715, 10, -4 }, { -851, 10, -4 }, { -2646, 10, -4 }, { -25101, 10, -4 }, { -2668, 10, -3 }, { 37468, 10, -4 }, { 63963, 10, -4 }, { 64364, 10, -4 }, { -64563, 10, -4 }, { -67038, 10, -4 }, { -64324, 10, -4 } }, y { { 2047, 10, -4 }, { -3447, 10, -4 }, { -9952, 10, -4 }, { -3183, 10, -4 }, { 12401, 10, -4 }, { 2131, 10, -4 }, { 2314, 10, -4 }, { 13945, 10, -4 }, { -9592, 10, -4 }, { 14036, 10, -4 }, { -95, 10, -2 }, { -77, 10, -3 }, { -865, 10, -4 }, { 2408, 10, -4 }, { 1612, 10, -4 }, { 32, 10, -3 }, { -2764, 10, -4 }, { -11142, 10, -4 }, { 23113, 10, -4 }, { -18825, 10, -4 }, { 23348, 10, -4 }, { -18861, 10, -4 }, { 3989, 10, -4 }, { 1489, 10, -4 }, { -4677, 10, -4 }, { -21507, 10, -4 }, { -4618, 10, -4 }, { -8688, 10, -4 } }, z { { -7351, 10, -4 }, { 11049, 10, -4 }, { -561, 10, -4 }, { 15056, 10, -4 }, { 4849, 10, -4 }, { -5197, 10, -4 }, { -804, 10, -4 }, { -1419, 10, -4 }, { -6779, 10, -4 }, { 778, 10, -4 }, { -4583, 10, -4 }, { 882, 10, -4 }, { 399, 10, -3 }, { 1482, 10, -4 }, { -10763, 10, -4 }, { -7695, 10, -4 }, { 5693, 10, -4 }, { 1374, 10, -4 }, { -177, 10, -4 }, { -9728, 10, -4 }, { 3715, 10, -4 }, { -5936, 10, -4 }, { -20364, 10, -4 }, { -14403, 10, -4 }, { 12536, 10, -4 }, { -615, 10, -4 }, { -5611, 10, -4 }, { 1171, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009FB9A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 466806, 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 { 25377, 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 { "10354089 29 14476964501419305510", "117890 112 8646767790153182310", "12107183 9 17321533887286425176", "12236239 1 18113057125555147228", "12815109 37 12324241667591062774", "12916748 109 18273216391814729552", "13288520 33 18408041827901839375", "13533116 47 17676201343514335034", "13862211 1 18411979191630758927", "1420 363 18060140950898935095", "14341114 176 16845576430529114368", "14573314 32 17346043285548579324", "14911166 2 11097855198843005199", "17834072 33 17967814972072373670", "19141452 34 16917063403643866127", "200 152 16660361471958118413", "20645477 56 17203600489208154556", "20645477 70 15430304799316303418", "21033648 29 16773502288029707169", "21267235 1 18410300223962455951", "22224240 67 16988844995406249215", "2297311 6 18130516266403143668", "23035841 295 18260831492301598483", "23175994 123 16487257677212128120", "23402539 116 18201714051006488421", "23557571 272 18059304162663703484", "23559900 14 11314031262570298324", "26918003 58 16805045116146103009", "34797466 226 17988655137694860108", "42788 4 18272370875572514236", "4463277 17 18408886247967629645", "465052 167 18261680358412615127", "474 4 17532945011570060748", "542803 24 17967817141331538476", "7495541 125 18343018930306263848" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34108, 10, -2 }, { 1387, 10, -2 }, { 115, 10, -2 }, { 97, 10, -2 }, { 4, 10, -1 }, { 19, 10, -2 }, { 1, 10, -1 }, { -252, 10, -2 }, { 106, 10, -2 }, { -144, 10, -2 }, { -3, 10, -2 }, { 96, 10, -2 }, { -6, 10, -2 }, { -33, 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 { 736999, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1873, 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, 45, 102, 105, 35, 41, 127, 39, 83, 110, 120, 12, 89, 58, 13, 80, 65, 97, 106, 125, 104, 84, 123, 124, 16, 69, 73, 50, 76, 37, 51, 121, 75, 72, 26, 107, 55, 109, 101, 46, 77, 74, 27, 126, 40, 54, 99, 29, 111, 78, 70, 4, 52, 119, 94, 63, 2, 44, 100, 38, 116, 21, 108, 95, 56, 30, 112, 92, 60, 3, 43, 88, 42, 91, 10, 6, 87, 66, 64, 98, 79, 28, 90, 5, 20, 49, 7, 114, 122, 53, 93, 19, 113, 34, 81, 22, 31, 96, 24, 86, 11, 68, 23, 71, 18, 32, 115, 25, 82, 36, 85, 103, 62, 59, 47, 8, 118, 48, 117, 61, 14, 33, 67, 17, 57, 15, 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 { "25", "1 -0.23", "10 -0.15", "11 -0.15", "12 0.05", "13 0.81", "14 0.63", "15 -0.15", "16 -0.15", "17 -0.01", "18 0.28", "19 0.15", "2 -0.28", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.43", "4 -0.57", "5 -0.57", "6 0.08", "7 0.09", "8 -0.15", "9 -0.15" } }, { 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 { 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 { "5", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "5 2 12 15 16 17 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 18, 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 } } }