PC-Compounds ::= { { id { id cid 1028 }, 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 }, element { o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 15 }, aid2 { 11, 24, 14, 25, 14, 15, 16, 26, 16, 8, 9, 10, 14, 15, 17, 18, 12, 19, 13, 20, 12, 13, 21, 22, 23, 16 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -34155, 10, -4 }, { -9654, 10, -4 }, { -20221, 10, -4 }, { 13336, 10, -4 }, { 38584, 10, -4 }, { 38408, 10, -4 }, { -4982, 10, -4 }, { 10086, 10, -4 }, { -8937, 10, -4 }, { -9244, 10, -4 }, { -19962, 10, -4 }, { -15627, 10, -4 }, { -15931, 10, -4 }, { -12539, 10, -4 }, { 17937, 10, -4 }, { 32901, 10, -4 }, { 12984, 10, -4 }, { 13084, 10, -4 }, { -6118, 10, -4 }, { -6625, 10, -4 }, { -15663, 10, -4 }, { -1808, 10, -3 }, { -1856, 10, -3 }, { -36648, 10, -4 }, { -14481, 10, -4 }, { 48379, 10, -4 } }, y { { 20096, 10, -4 }, { -27842, 10, -4 }, { -23115, 10, -4 }, { 14545, 10, -4 }, { 14014, 10, -4 }, { -8925, 10, -4 }, { -6997, 10, -4 }, { -9623, 10, -4 }, { 818, 10, -4 }, { -487, 10, -4 }, { 18819, 10, -4 }, { 12434, 10, -4 }, { 11133, 10, -4 }, { -19986, 10, -4 }, { 3226, 10, -4 }, { 189, 10, -3 }, { -15423, 10, -4 }, { -15382, 10, -4 }, { -3082, 10, -4 }, { -5275, 10, -4 }, { 28887, 10, -4 }, { 17563, 10, -4 }, { 15303, 10, -4 }, { 25223, 10, -4 }, { -36375, 10, -4 }, { 13529, 10, -4 } }, z { { -959, 10, -4 }, { -9649, 10, -4 }, { 9987, 10, -4 }, { 296, 10, -4 }, { 224, 10, -4 }, { 534, 10, -4 }, { 243, 10, -4 }, { 2, 10, -2 }, { 12528, 10, -4 }, { -12683, 10, -4 }, { -903, 10, -4 }, { 11974, 10, -4 }, { -13168, 10, -4 }, { 1013, 10, -4 }, { 207, 10, -4 }, { 157, 10, -4 }, { 9059, 10, -4 }, { -8649, 10, -4 }, { 22286, 10, -4 }, { -22095, 10, -4 }, { -1406, 10, -4 }, { 21233, 10, -4 }, { -22853, 10, -4 }, { -8842, 10, -4 }, { -9326, 10, -4 }, { 439, 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 "0000040400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 247503, 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 { 50874, 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 { "10922049 32 18338237038209437429", "12119455 92 17896596189774871549", "12423570 1 16387417593430731583", "12932764 1 17748824099429535512", "13024252 1 15068334627242718661", "13132413 78 17547870997632647371", "13380535 76 18340486647273459503", "14817 1 17270359622690225653", "15309172 13 18263930934060387777", "15775835 57 18261391087933034220", "16945 1 18339358694551519471", "20871998 184 18340496667469110375", "21296965 12 17823132324522731549", "21296965 67 18048598419480359635", "21501502 16 18261673774549282940", "21524375 3 18266735783959324093", "23402539 116 18200298949134001677", "23419403 2 16700594922070151603", "23557571 272 18269004240220731460", "23559900 14 18272367535201047522", "25 1 18124874555976195029", "2748010 2 18198645257918389502", "305870 269 17976818683919386085", "430814 3 17985251981338807925", "5706482 22 18339918204098863459", "69090 78 18335416842197082601", "74978 22 18411698773326467320", "81228 2 18190167082791276283", "81539 233 18048876295522376789" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29406, 10, -2 }, { 491, 10, -2 }, { 251, 10, -2 }, { 112, 10, -2 }, { 539, 10, -2 }, { 129, 10, -2 }, { 3, 10, -2 }, { -217, 10, -2 }, { -11, 10, -2 }, { -174, 10, -2 }, { 8, 10, -2 }, { -69, 10, -2 }, { 1, 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 { 61922, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1624, 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, 7, 6, 3, 8, 9, 2, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.68", "10 -0.29", "11 0.56", "12 -0.29", "13 -0.29", "14 0.66", "15 0.51", "16 0.72", "19 0.15", "2 -0.65", "20 0.15", "22 0.15", "23 0.15", "24 0.4", "25 0.5", "26 0.5", "3 -0.57", "4 -0.57", "5 -0.65", "6 -0.57", "7 0.34", "8 0.06", "9 -0.29" } }, { 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 { 44, 10, -1 } }, { 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 2 3 14 anion", "3 5 6 16 anion", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 16, 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 2 } } }