PC-Compounds ::= { { id { id cid 10886 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13 }, aid2 { 10, 11, 11, 4, 7, 14, 15, 8, 16, 17, 6, 9, 18, 19, 10, 20, 21, 11, 22, 23, 12, 24, 25, 13, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, double, 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 } }, 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 }, conformers { { x { { 6368, 10, -4 }, { -541, 10, -3 }, { -30303, 10, -4 }, { -42389, 10, -4 }, { 4375, 10, -3 }, { 30254, 10, -4 }, { -17026, 10, -4 }, { -55486, 10, -4 }, { 55302, 10, -4 }, { 18678, 10, -4 }, { -4978, 10, -4 }, { -67502, 10, -4 }, { 68743, 10, -4 }, { -30456, 10, -4 }, { -31057, 10, -4 }, { -41565, 10, -4 }, { -42395, 10, -4 }, { 44838, 10, -4 }, { 44143, 10, -4 }, { 29192, 10, -4 }, { 29653, 10, -4 }, { -16161, 10, -4 }, { -1674, 10, -3 }, { -56492, 10, -4 }, { -55404, 10, -4 }, { 54165, 10, -4 }, { 55114, 10, -4 }, { 19293, 10, -4 }, { 18955, 10, -4 }, { -66961, 10, -4 }, { -68062, 10, -4 }, { -76757, 10, -4 }, { 69375, 10, -4 }, { 7034, 10, -3 }, { 76859, 10, -4 } }, y { { 2522, 10, -4 }, { -17287, 10, -4 }, { -3427, 10, -4 }, { 597, 10, -3 }, { -1971, 10, -4 }, { 5126, 10, -4 }, { 4057, 10, -4 }, { -1767, 10, -4 }, { 8037, 10, -4 }, { -4751, 10, -4 }, { -5082, 10, -4 }, { 7549, 10, -4 }, { 1024, 10, -4 }, { -9092, 10, -4 }, { -10802, 10, -4 }, { 13416, 10, -4 }, { 11432, 10, -4 }, { -8818, 10, -4 }, { -8056, 10, -4 }, { 12238, 10, -4 }, { 11109, 10, -4 }, { 11184, 10, -4 }, { 9582, 10, -4 }, { -9017, 10, -4 }, { -7433, 10, -4 }, { 15, 10, -1 }, { 13986, 10, -4 }, { -11594, 10, -4 }, { -10543, 10, -4 }, { 14706, 10, -4 }, { 13164, 10, -4 }, { 1806, 10, -4 }, { -4744, 10, -4 }, { -5802, 10, -4 }, { 8366, 10, -4 } }, z { { -912, 10, -4 }, { 31, 10, -4 }, { 72, 10, -4 }, { -452, 10, -4 }, { 191, 10, -4 }, { -628, 10, -4 }, { -1084, 10, -4 }, { 1067, 10, -4 }, { 244, 10, -4 }, { -262, 10, -4 }, { -675, 10, -4 }, { 1006, 10, -4 }, { 14, 10, -2 }, { 9469, 10, -4 }, { -8018, 10, -4 }, { 7559, 10, -4 }, { -9962, 10, -4 }, { -8308, 10, -4 }, { 931, 10, -3 }, { 766, 10, -3 }, { -9804, 10, -4 }, { 7199, 10, -4 }, { -10545, 10, -4 }, { -7093, 10, -4 }, { 10452, 10, -4 }, { 8635, 10, -4 }, { -8961, 10, -4 }, { -8804, 10, -4 }, { 9042, 10, -4 }, { 927, 10, -3 }, { -8375, 10, -4 }, { 2086, 10, -4 }, { 10683, 10, -4 }, { -7007, 10, -4 }, { 1405, 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 "00002A8600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -3622, 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 { 20298, 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 17603585231871205836", "12091667 2 18202282511866959407", "12714333 28 16702302355958291220", "13533116 47 17917710146371503498", "13964095 4 12391519668067778859", "1420 363 10665227046957412520", "14251764 46 18411136939415696484", "14729087 3 18410570661501424437", "15048467 5 18413670214195724824", "15501527 16 18410292527381022421", "17834072 8 13901904505781827837", "17834076 25 17704354372686454892", "187816 3 16702023084226171427", "20281389 69 18260544528905517428", "20621476 8 18343304730035304292", "20645477 70 16916516852803995966", "20767249 13 9007059067198374133", "20767249 213 18334576858321117972", "21130983 4 18409733966895051912", "22224240 67 14562531808097877808", "23035841 295 9583519815254569589", "23402539 116 18201995555641645333", "23521765 1 18341894090839436260", "3545911 37 18410856560040781206", "366044 4 18411138043307129331", "42788 4 18410573994068543796", "59755656 520 18259979396818799723", "8209 1 18272651246842934509" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2558, 10, -1 }, { 1804, 10, -2 }, { 99, 10, -2 }, { 61, 10, -2 }, { 207, 10, -2 }, { 22, 10, -2 }, { 0, 10, 0 }, { -473, 10, -2 }, { -107, 10, -2 }, { -18, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { -1, 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 { 462887, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1644, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 31, 14, 26, 23, 45, 6, 30, 16, 4, 43, 27, 44, 68, 81, 7, 99, 10, 78, 48, 66, 65, 12, 64, 3, 52, 104, 108, 8, 72, 83, 74, 96, 21, 33, 111, 11, 5, 56, 61, 50, 82, 102, 38, 62, 105, 75, 46, 73, 112, 97, 114, 2, 39, 110, 106, 13, 18, 63, 35, 76, 77, 34, 60, 20, 92, 57, 49, 113, 32, 55, 9, 87, 67, 41, 25, 89, 22, 103, 94, 19, 42, 69, 93, 70, 37, 24, 40, 91, 100, 15, 28, 29, 58, 101, 107, 98, 59, 80, 79, 47, 51, 54, 90, 88, 84, 17, 36, 86, 71, 85, 109, 95 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.43", "10 0.28", "11 0.66", "2 -0.57", "7 0.06" } }, { 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 { 9, 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", "1 12 hydrophobe", "1 13 hydrophobe", "1 2 acceptor", "4 3 4 7 8 hydrophobe" } } }, count { heavy-atom 13, 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 } } }