PC-Compounds ::= { { id { id cid 66653346 }, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 16, 16, 16 }, aid2 { 6, 7, 15, 16, 14, 25, 14, 15, 10, 14, 17, 8, 11, 9, 18, 12, 15, 19, 20, 21, 13, 22, 13, 23, 24, 26, 27, 28 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 10, bottom 14, below 17, parity clockwise, 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 }, conformers { { x { { 18048, 10, -4 }, { -2199, 10, -3 }, { 35145, 10, -4 }, { 28481, 10, -4 }, { -39426, 10, -4 }, { 24474, 10, -4 }, { 4853, 10, -4 }, { -4413, 10, -4 }, { -17934, 10, -4 }, { 35928, 10, -4 }, { 596, 10, -4 }, { -22191, 10, -4 }, { -12927, 10, -4 }, { 29486, 10, -4 }, { -27595, 10, -4 }, { -30534, 10, -4 }, { 17542, 10, -4 }, { -986, 10, -4 }, { 43188, 10, -4 }, { 32238, 10, -4 }, { 41215, 10, -4 }, { 7769, 10, -4 }, { -32685, 10, -4 }, { -16238, 10, -4 }, { 38292, 10, -4 }, { -24659, 10, -4 }, { -38834, 10, -4 }, { -34267, 10, -4 } }, y { { 93, 10, -2 }, { -18358, 10, -4 }, { -20697, 10, -4 }, { -13271, 10, -4 }, { -5551, 10, -4 }, { 629, 10, -4 }, { 11926, 10, -4 }, { 1499, 10, -4 }, { 4196, 10, -4 }, { 8282, 10, -4 }, { 25051, 10, -4 }, { 17321, 10, -4 }, { 27748, 10, -4 }, { -11567, 10, -4 }, { -6675, 10, -4 }, { -29834, 10, -4 }, { -2769, 10, -4 }, { -8654, 10, -4 }, { 11492, 10, -4 }, { 17343, 10, -4 }, { 2199, 10, -4 }, { 33213, 10, -4 }, { 19594, 10, -4 }, { 37967, 10, -4 }, { -28612, 10, -4 }, { -38288, 10, -4 }, { -28042, 10, -4 }, { -32212, 10, -4 } }, z { { 4691, 10, -4 }, { -401, 10, -3 }, { -5507, 10, -4 }, { 14882, 10, -4 }, { 3857, 10, -4 }, { -4645, 10, -4 }, { 2633, 10, -4 }, { 2568, 10, -4 }, { 454, 10, -4 }, { -11038, 10, -4 }, { 584, 10, -4 }, { -1595, 10, -4 }, { -1527, 10, -4 }, { 2802, 10, -4 }, { 385, 10, -4 }, { -4533, 10, -4 }, { -12451, 10, -4 }, { 4407, 10, -4 }, { -348, 10, -3 }, { -1596, 10, -3 }, { -18443, 10, -4 }, { 616, 10, -4 }, { -3286, 10, -4 }, { -3129, 10, -4 }, { -642, 10, -4 }, { -8206, 10, -4 }, { -11431, 10, -4 }, { 5472, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F90CA200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 465173, 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 { 30513, 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 { "10616163 171 18412269415165785686", "12553582 1 18339079405697526583", "15375462 189 18263370333517127667", "15669948 3 18337392643143759404", "16752209 62 18265319617588926305", "16945 1 18268708316362438361", "20281475 54 18412830217566636145", "20291156 8 18338801216360169927", "20645477 70 17617083051447129751", "20711985 365 18337108947600371933", "20871998 22 18267864059173147977", "21501502 16 18335708187240994868", "21634736 98 18260836968933435910", "21665056 4 18050567348484345293", "2255824 54 17832707155298078293", "23184049 29 18338224990789352960", "23557571 272 18272079466726922904", "23559900 14 18126559013023749570", "23598291 2 17823995428545124316", "23598294 1 18339088081436499777", "2748010 2 18338782503288225793", "3084891 72 17907849618329120281", "314173 41 18266185113523266895", "34934 24 18339075003287398469", "352729 6 17977666407595787689", "58051976 100 17970632887262175357", "603831 33 18259990387792389540", "6338986 31 18338504343888585003", "7364860 26 17766844205550133937", "81228 2 18334572443232420801" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29993, 10, -2 }, { 651, 10, -2 }, { 315, 10, -2 }, { 87, 10, -2 }, { 172, 10, -2 }, { 24, 10, -2 }, { -7, 10, -2 }, { 428, 10, -2 }, { 66, 10, -2 }, { -172, 10, -2 }, { 32, 10, -2 }, { 62, 10, -2 }, { 16, 10, -2 }, { -59, 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 { 619962, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1724, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 31, 90, 59, 95, 100, 111, 108, 10, 115, 119, 51, 118, 36, 96, 91, 63, 82, 64, 60, 92, 34, 19, 47, 110, 72, 13, 73, 54, 84, 39, 107, 104, 8, 66, 70, 85, 21, 40, 77, 67, 109, 69, 83, 37, 52, 116, 103, 18, 15, 48, 87, 68, 117, 62, 45, 25, 112, 14, 86, 81, 114, 33, 50, 24, 16, 5, 101, 57, 46, 38, 58, 27, 44, 56, 4, 121, 42, 61, 120, 17, 102, 7, 71, 74, 93, 6, 12, 79, 78, 41, 105, 55, 9, 11, 43, 28, 94, 113, 65, 3, 26, 53, 30, 88, 49, 76, 22, 98, 35, 23, 2, 32, 75, 29, 89, 80, 20, 106, 97, 99 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.66", "15 0.63", "16 0.28", "18 0.15", "2 -0.43", "22 0.15", "23 0.15", "24 0.15", "25 0.5", "3 -0.65", "4 -0.57", "5 -0.57", "6 0.34", "7 0.08", "8 -0.15", "9 0.09" } }, { 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 { "6", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 14 anion", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }