PC-Compounds ::= { { id { id cid 22390002 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10 }, aid2 { 5, 8, 9, 23, 9, 6, 18, 19, 6, 7, 11, 9, 12, 13, 14, 15, 10, 16, 17, 20, 21, 22 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 11, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 5, bottom 9, below 12, 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 }, conformers { { x { { -14914, 10, -4 }, { 6465, 10, -4 }, { 25306, 10, -4 }, { 18298, 10, -4 }, { -852, 10, -4 }, { 7739, 10, -4 }, { 7352, 10, -4 }, { -25374, 10, -4 }, { 14305, 10, -4 }, { -38326, 10, -4 }, { -513, 10, -3 }, { 1515, 10, -4 }, { 11519, 10, -4 }, { 15678, 10, -4 }, { 1197, 10, -4 }, { -20224, 10, -4 }, { -27634, 10, -4 }, { 22781, 10, -4 }, { 14164, 10, -4 }, { -4406, 10, -3 }, { -36489, 10, -4 }, { -44596, 10, -4 }, { 10707, 10, -4 } }, y { { -3083, 10, -4 }, { 20089, 10, -4 }, { 8077, 10, -4 }, { -8014, 10, -4 }, { -1131, 10, -3 }, { -1469, 10, -4 }, { -18948, 10, -4 }, { -651, 10, -4 }, { 9075, 10, -4 }, { 6233, 10, -4 }, { -18783, 10, -4 }, { 375, 10, -3 }, { -12368, 10, -4 }, { -24306, 10, -4 }, { -26487, 10, -4 }, { 5529, 10, -4 }, { -10349, 10, -4 }, { -1205, 10, -4 }, { -15051, 10, -4 }, { 282, 10, -4 }, { 16121, 10, -4 }, { 7633, 10, -4 }, { 26873, 10, -4 } }, z { { 8974, 10, -4 }, { 2526, 10, -4 }, { 6362, 10, -4 }, { -1548, 10, -3 }, { 526, 10, -4 }, { -7717, 10, -4 }, { 10922, 10, -4 }, { -553, 10, -3 }, { 1083, 10, -4 }, { -1665, 10, -4 }, { -6276, 10, -4 }, { -1507, 10, -3 }, { 18623, 10, -4 }, { 6242, 10, -4 }, { 15972, 10, -4 }, { -12929, 10, -4 }, { -10072, 10, -4 }, { -21603, 10, -4 }, { -21585, 10, -4 }, { 5524, 10, -4 }, { 2675, 10, -4 }, { -10534, 10, -4 }, { 82, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0155A4F200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 124558, 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 { 35579, 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 { "10149128 76 18124311863863476649", "12897270 3 16773799242152908913", "12932764 1 18334860477082556495", "14390081 3 18408321082195874061", "15775835 57 18333726940307006607", "170605 34 18271520987612806269", "21040471 1 17968104182311856915", "230 275 18335419062937800225", "23211744 41 18123754424231367683", "5084963 1 18053664955975419379" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19293, 10, -2 }, { 424, 10, -2 }, { 167, 10, -2 }, { 115, 10, -2 }, { 44, 10, -1 }, { 13, 10, -2 }, { -24, 10, -2 }, { -129, 10, -2 }, { -4, 10, -1 }, { -76, 10, -2 }, { 52, 10, -2 }, { -44, 10, -2 }, { 22, 10, -2 }, { 27, 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 { 343911, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1261, 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, 64, 42, 80, 62, 103, 71, 56, 32, 79, 48, 95, 72, 85, 59, 105, 47, 45, 106, 86, 52, 35, 26, 68, 19, 87, 101, 36, 94, 40, 24, 96, 33, 84, 57, 67, 69, 55, 27, 58, 50, 5, 23, 22, 75, 16, 25, 65, 10, 89, 97, 3, 15, 73, 29, 39, 77, 13, 82, 51, 43, 98, 4, 28, 66, 74, 88, 30, 70, 49, 61, 90, 76, 92, 20, 78, 6, 41, 44, 81, 18, 2, 14, 37, 91, 21, 9, 63, 12, 7, 17, 53, 38, 31, 60, 11, 8, 34, 93, 54, 83, 100, 102, 99, 46, 107, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.46", "18 0.36", "19 0.36", "2 -0.65", "23 0.5", "3 -0.57", "4 -0.99", "5 0.23", "6 0.33", "8 0.23", "9 0.66" } }, { 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 { 4, 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 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 7 hydrophobe", "3 2 3 9 anion" } } }, count { heavy-atom 10, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }