PC-Compounds ::= { { id { id cid 5455 }, 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 }, element { s, s, s, s, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 2, 11, 12, 11, 12, 7, 8, 11, 9, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, order { single, single, single, double, double, 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 }, conformers { { x { { -5071, 10, -4 }, { 4415, 10, -4 }, { -18943, 10, -4 }, { 12082, 10, -4 }, { -27295, 10, -4 }, { 28965, 10, -4 }, { -34626, 10, -4 }, { -30155, 10, -4 }, { 39886, 10, -4 }, { 32509, 10, -4 }, { -18178, 10, -4 }, { 16413, 10, -4 }, { -30937, 10, -4 }, { -3333, 10, -3 }, { -45226, 10, -4 }, { -26923, 10, -4 }, { -40977, 10, -4 }, { -25265, 10, -4 }, { 36904, 10, -4 }, { 43841, 10, -4 }, { 47765, 10, -4 }, { 43294, 10, -4 }, { 29757, 10, -4 }, { 27487, 10, -4 } }, y { { 9486, 10, -4 }, { 10768, 10, -4 }, { -16303, 10, -4 }, { -17689, 10, -4 }, { 1903, 10, -4 }, { 1259, 10, -4 }, { -7492, 10, -4 }, { 15958, 10, -4 }, { -8409, 10, -4 }, { 1476, 10, -3 }, { -1963, 10, -4 }, { -2279, 10, -4 }, { -17699, 10, -4 }, { -4538, 10, -4 }, { -7109, 10, -4 }, { 2266, 10, -3 }, { 17172, 10, -4 }, { 18669, 10, -4 }, { -18735, 10, -4 }, { -7752, 10, -4 }, { -5744, 10, -4 }, { 16307, 10, -4 }, { 15692, 10, -4 }, { 22514, 10, -4 } }, z { { 11443, 10, -4 }, { -6826, 10, -4 }, { 16783, 10, -4 }, { -10998, 10, -4 }, { -2192, 10, -4 }, { -166, 10, -4 }, { -10734, 10, -4 }, { -5176, 10, -4 }, { 1227, 10, -4 }, { 4317, 10, -4 }, { 7841, 10, -4 }, { -5519, 10, -4 }, { -9534, 10, -4 }, { -2119, 10, -3 }, { -8069, 10, -4 }, { 2813, 10, -4 }, { -6316, 10, -4 }, { -14574, 10, -4 }, { -57, 10, -3 }, { 11416, 10, -4 }, { -5886, 10, -4 }, { 3255, 10, -4 }, { 14862, 10, -4 }, { -1489, 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 "0000154F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 333885, 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 { 10149, 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 { "124424 183 18113899347193507906", "12500047 106 17894630331677361690", "12716758 59 17967253108962027801", "13296908 3 17967823777077044992", "13380536 127 14117242702324319047", "14251717 144 18130782369533341118", "15207287 21 18334569135785439887", "15775835 57 17275112708156392079", "15852999 172 18333452014913147571", "17834072 14 18335698368613031112", "18175812 5 18334579049033961940", "18511873 20 16153423939379932638", "18534176 82 18041283261367591115", "200 152 17775278331338860148", "20201158 50 18412266099208089015", "20211469 26 18413108334084565202", "20645476 183 14129066906457114017", "20711983 171 12829487030515373679", "207724 885 12468353570043343452", "21061003 4 17987256575477302921", "22169311 21 18113899398717129098", "23236772 104 16056611975156840883", "23402539 116 18186512212010003621", "23557571 272 17751085910395289065", "23559900 14 17894630353769292120", "305870 269 17169824475734860113", "3248919 1 18113626702347759205", "57812782 119 18407759240043276424", "75552 356 18041003942200588882", "81228 2 18120952610948630088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25239, 10, -2 }, { 651, 10, -2 }, { 189, 10, -2 }, { 14, 10, -1 }, { 225, 10, -2 }, { 17, 10, -2 }, { -28, 10, -2 }, { -3, 10, -2 }, { 52, 10, -2 }, { -1, 10, -1 }, { -3, 10, -2 }, { -82, 10, -2 }, { 47, 10, -2 }, { 82, 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 { 423508, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1747, 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, 132, 12, 98, 130, 91, 37, 144, 18, 11, 135, 50, 90, 81, 143, 121, 75, 45, 36, 52, 95, 136, 3, 78, 67, 39, 14, 125, 4, 22, 97, 74, 25, 7, 141, 43, 117, 15, 102, 26, 86, 147, 58, 127, 111, 126, 71, 131, 88, 29, 69, 122, 68, 2, 92, 5, 108, 89, 53, 100, 30, 32, 83, 87, 28, 124, 82, 93, 105, 116, 110, 66, 60, 65, 85, 48, 96, 112, 137, 133, 119, 51, 118, 109, 101, 123, 114, 41, 120, 35, 139, 107, 64, 54, 59, 140, 19, 128, 16, 57, 24, 115, 142, 20, 62, 46, 73, 103, 77, 84, 9, 145, 21, 72, 55, 106, 70, 63, 56, 104, 40, 129, 27, 49, 10, 44, 42, 113, 79, 134, 94, 146, 33, 34, 76, 61, 6, 23, 99, 38, 138, 80, 31, 17, 47, 8, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.14", "10 0.3", "11 0.58", "12 0.58", "2 -0.14", "3 -0.38", "4 -0.38", "5 -0.66", "6 -0.66", "7 0.3", "8 0.3", "9 0.3" } }, { 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 { "2", "1 3 acceptor", "1 4 acceptor" } } }, count { heavy-atom 12, 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 } } }