PC-Compounds ::= { { id { id cid 68326720 }, 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 { cl, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18 }, aid2 { 15, 12, 7, 7, 8, 12, 23, 11, 16, 9, 10, 11, 10, 19, 20, 21, 22, 13, 14, 15, 16, 24, 17, 18, 18, 25, 26 }, order { single, double, single, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, 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 { { 1118, 10, -4 }, { 15136, 10, -4 }, { -48103, 10, -4 }, { -31422, 10, -4 }, { 16035, 10, -4 }, { 46055, 10, -4 }, { -35935, 10, -4 }, { 29852, 10, -4 }, { 3356, 10, -3 }, { 34668, 10, -4 }, { 38818, 10, -4 }, { 9466, 10, -4 }, { -4635, 10, -4 }, { -13419, 10, -4 }, { -9425, 10, -4 }, { -26992, 10, -4 }, { -22998, 10, -4 }, { -3178, 10, -3 }, { 42772, 10, -4 }, { 25627, 10, -4 }, { 27484, 10, -4 }, { 44623, 10, -4 }, { 10933, 10, -4 }, { -9517, 10, -4 }, { -26886, 10, -4 }, { -42287, 10, -4 } }, y { { 32604, 10, -4 }, { 9022, 10, -4 }, { -11763, 10, -4 }, { -25216, 10, -4 }, { -5349, 10, -4 }, { 11268, 10, -4 }, { -13768, 10, -4 }, { -8976, 10, -4 }, { -20084, 10, -4 }, { -22104, 10, -4 }, { 2227, 10, -4 }, { 356, 10, -3 }, { 6111, 10, -4 }, { -4722, 10, -4 }, { 18931, 10, -4 }, { -2738, 10, -4 }, { 20917, 10, -4 }, { 10082, 10, -4 }, { -19372, 10, -4 }, { -25342, 10, -4 }, { -28726, 10, -4 }, { -22743, 10, -4 }, { -9474, 10, -4 }, { -14642, 10, -4 }, { 30845, 10, -4 }, { 12004, 10, -4 } }, z { { 104, 10, -3 }, { -14274, 10, -4 }, { 2527, 10, -4 }, { -2234, 10, -4 }, { 3881, 10, -4 }, { 3895, 10, -4 }, { 218, 10, -4 }, { 2347, 10, -4 }, { -7035, 10, -4 }, { 7793, 10, -4 }, { 3204, 10, -4 }, { -4668, 10, -4 }, { -198, 10, -3 }, { -2147, 10, -4 }, { 719, 10, -4 }, { 383, 10, -4 }, { 325, 10, -3 }, { 3082, 10, -4 }, { -12705, 10, -4 }, { -12227, 10, -4 }, { 1249, 10, -3 }, { 12037, 10, -4 }, { 11651, 10, -4 }, { -4333, 10, -4 }, { 5373, 10, -4 }, { 5101, 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 "0412954000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 492679, 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 { 35604, 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 18339924796932412414", "10618630 7 18408603643192876542", "11552529 35 17560796658423169991", "11578080 2 17895456086111060188", "11806522 49 18261954149655572114", "12553582 1 18267882720901046735", "12633257 1 17983861077570393490", "13140716 1 18267867189935106144", "13296908 3 18338515244673818246", "13544653 18 18334580156845432459", "14178342 30 18048299060623845282", "14289901 80 18410575067937020760", "14787075 74 18189616214834274064", "15042514 8 18193844743391922569", "15196674 1 18410292475857395115", "15375462 6 18342736278640220284", "15927050 60 17044578406283673332", "17492 89 18337673018567300394", "17804303 29 18052825749815673846", "1813 80 17603592919414273293", "19050596 39 18339074887755545008", "20291156 8 18335703823284982443", "20510252 161 18343302526674851089", "20671657 53 17095235930024927206", "20681677 274 18266731399340936808", "20871998 184 18202281368799056085", "21501925 9 18335984241636304940", "21650355 55 18339919295126408849", "23402539 116 18127963119258206573", "23557571 272 18201446861027778428", "23559900 14 18269549434715819928", "4214541 1 18339642214048571226", "5104073 3 18341328890602643202", "7097593 13 17613148577682775962", "7364860 26 18194965368509479681", "77779 3 18341332189369627762", "90316 7 18338526218331655505", "9709674 26 18409453570287649954" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33975, 10, -2 }, { 829, 10, -2 }, { 297, 10, -2 }, { 8, 10, -1 }, { 185, 10, -2 }, { 75, 10, -2 }, { -11, 10, -2 }, { -428, 10, -2 }, { 119, 10, -2 }, { -9, 10, -1 }, { 12, 10, -2 }, { 4, 10, -1 }, { 0, 10, 0 }, { -19, 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 { 714165, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1917, 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, 12, 4, 11, 3, 6, 7, 10, 8, 9, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.18", "10 -0.2", "11 0.45", "12 0.54", "13 0.09", "14 -0.15", "15 0.18", "16 0.13", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.57", "20 0.1", "21 0.1", "22 0.1", "23 0.37", "24 0.15", "25 0.15", "26 0.15", "3 -0.52", "4 -0.52", "5 -0.58", "6 -0.56", "7 0.91", "8 0.25", "9 -0.2" } }, { 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 { 46, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 13 14 15 16 17 18 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 2 } } }