PC-Compounds ::= { { id { id cid 15429212 }, 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, 36 }, element { o, o, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18 }, aid2 { 11, 17, 17, 9, 10, 24, 8, 15, 16, 6, 7, 10, 8, 19, 20, 9, 11, 21, 22, 12, 23, 13, 14, 25, 14, 26, 27, 28, 29, 30, 31, 32, 33, 18, 34, 35, 36 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, 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, 36 }, conformers { { x { { -3779, 10, -4 }, { -9944, 10, -4 }, { -14882, 10, -4 }, { 36872, 10, -4 }, { 1509, 10, -4 }, { 14803, 10, -4 }, { -10254, 10, -4 }, { 23704, 10, -4 }, { -20387, 10, -4 }, { -1653, 10, -4 }, { -13259, 10, -4 }, { -33428, 10, -4 }, { -26262, 10, -4 }, { -36175, 10, -4 }, { 45237, 10, -4 }, { 4338, 10, -3 }, { -3051, 10, -4 }, { 7569, 10, -4 }, { 13971, 10, -4 }, { 19412, 10, -4 }, { 1872, 10, -3 }, { 24575, 10, -4 }, { 4305, 10, -4 }, { -19889, 10, -4 }, { -41154, 10, -4 }, { -28712, 10, -4 }, { -46206, 10, -4 }, { 40503, 10, -4 }, { 471, 10, -2 }, { 54894, 10, -4 }, { 53848, 10, -4 }, { 43321, 10, -4 }, { 38878, 10, -4 }, { 17211, 10, -4 }, { 8353, 10, -4 }, { 4899, 10, -4 } }, y { { -17063, 10, -4 }, { -24181, 10, -4 }, { 26479, 10, -4 }, { 1175, 10, -4 }, { 11531, 10, -4 }, { 525, 10, -3 }, { 5512, 10, -4 }, { 7213, 10, -4 }, { 15102, 10, -4 }, { 24419, 10, -4 }, { -7213, 10, -4 }, { 12594, 10, -4 }, { -9864, 10, -4 }, { -99, 10, -4 }, { 3599, 10, -4 }, { 639, 10, -3 }, { -25213, 10, -4 }, { -35631, 10, -4 }, { -5373, 10, -4 }, { 9881, 10, -4 }, { 2626, 10, -4 }, { 17945, 10, -4 }, { 3232, 10, -3 }, { 35103, 10, -4 }, { 2019, 10, -3 }, { -19641, 10, -4 }, { -2372, 10, -4 }, { -492, 10, -4 }, { 14278, 10, -4 }, { -1475, 10, -4 }, { 3129, 10, -4 }, { 17344, 10, -4 }, { 2367, 10, -4 }, { -30806, 10, -4 }, { -41717, 10, -4 }, { -4212, 10, -3 } }, z { { 6119, 10, -4 }, { -15314, 10, -4 }, { -6046, 10, -4 }, { 4, 10, -1 }, { -5277, 10, -4 }, { -6671, 10, -4 }, { 9, 10, -4 }, { 5737, 10, -4 }, { -587, 10, -4 }, { -8909, 10, -4 }, { 5261, 10, -4 }, { 3824, 10, -4 }, { 9713, 10, -4 }, { 8997, 10, -4 }, { 15763, 10, -4 }, { -8027, 10, -4 }, { -5254, 10, -4 }, { -3338, 10, -4 }, { -9088, 10, -4 }, { -15484, 10, -4 }, { 14377, 10, -4 }, { 7937, 10, -4 }, { -13264, 10, -4 }, { -7694, 10, -4 }, { 3271, 10, -4 }, { 13796, 10, -4 }, { 12512, 10, -4 }, { 24759, 10, -4 }, { 17393, 10, -4 }, { 14738, 10, -4 }, { -8412, 10, -4 }, { -8431, 10, -4 }, { -17155, 10, -4 }, { -1551, 10, -4 }, { -12391, 10, -4 }, { 5037, 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 "00EB6E5C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 395636, 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 { 30538, 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 { "10906281 52 18115889442145137337", "1100329 8 14809374775368034112", "11132069 177 18336270059046699369", "11680986 33 17975141946267726033", "12035759 4 18198596965649089591", "12553582 1 18191303991079158534", "12633257 1 18130216173027957600", "13004483 165 17409905347900155910", "13140716 1 18264787617423489681", "14178342 30 18268453294711341713", "15006816 218 18266743480762453046", "15042514 8 18336267949964796378", "15309172 13 18412827975419777360", "15669948 3 18335140951157911276", "16945 1 18262255360445033177", "20028762 73 17985275307639372567", "20510252 161 18341619187448149024", "20645476 183 17243042268892856910", "20871998 184 18408041801346363876", "20905425 154 18120665629812815935", "22182313 1 17753903710080299245", "23402539 116 18341603858851586333", "23559900 14 18264499377825347476", "23728640 28 18338233881356104426", "257057 1 17478035524614995487", "2748010 2 17755876216618092421", "3250762 1 17832429691799580157", "34934 24 17973454487650208468", "4072396 5 18260828177119563449", "43471831 8 18335423413375895242", "465052 167 17750816513267613291", "4663303 62 17982170011332937623", "5265222 85 18339659897357753670", "69090 78 18342735238714698744", "7364860 26 17909549458746268551", "81228 2 17981587566665605434", "84936 31 17200221535125509790", "90525 40 18334581260720495292", "9862522 239 18263346023912684732" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34873, 10, -2 }, { 642, 10, -2 }, { 325, 10, -2 }, { 118, 10, -2 }, { 662, 10, -2 }, { 251, 10, -2 }, { -9, 10, -2 }, { -21, 10, -1 }, { -259, 10, -2 }, { -88, 10, -2 }, { 127, 10, -2 }, { 5, 10, -1 }, { 14, 10, -2 }, { 17, 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 { 73606, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1975, 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, 53, 83, 79, 67, 22, 55, 82, 11, 58, 13, 26, 32, 54, 64, 52, 38, 78, 24, 3, 61, 33, 16, 21, 25, 7, 63, 20, 72, 75, 59, 2, 80, 51, 19, 36, 65, 34, 8, 29, 37, 62, 70, 44, 47, 48, 50, 18, 41, 74, 81, 35, 66, 23, 27, 4, 9, 39, 49, 45, 76, 73, 71, 68, 60, 57, 14, 77, 46, 12, 43, 17, 10, 69, 5, 42, 6, 56, 15, 30, 28, 31, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.23", "10 -0.3", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.27", "16 0.27", "17 0.66", "18 0.06", "2 -0.57", "23 0.15", "24 0.27", "25 0.15", "26 0.15", "27 0.15", "3 0.03", "4 -0.81", "5 -0.18", "6 0.18", "8 0.27", "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 { "6", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "5 3 5 7 9 10 rings", "6 7 9 11 12 13 14 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 } } }