PC-Compounds ::= { { id { id cid 68219036 }, 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 }, element { o, o, o, o, o, n, n, n, n, 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, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16 }, aid2 { 12, 13, 10, 24, 11, 25, 14, 27, 15, 13, 15, 16, 15, 17, 16, 17, 17, 28, 29, 11, 13, 18, 12, 19, 14, 21, 20, 22, 23, 26 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 13, below 18, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 12, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 10, bottom 6, below 20, parity counterclockwise, 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, 29 }, conformers { { x { { 11199, 10, -4 }, { 9792, 10, -4 }, { 31979, 10, -4 }, { 45263, 10, -4 }, { -6188, 10, -4 }, { -9756, 10, -4 }, { -27669, 10, -4 }, { -32012, 10, -4 }, { -49554, 10, -4 }, { 10757, 10, -4 }, { 25004, 10, -4 }, { 22524, 10, -4 }, { 4103, 10, -4 }, { 34125, 10, -4 }, { -14102, 10, -4 }, { -19377, 10, -4 }, { -36088, 10, -4 }, { 672, 10, -3 }, { 30722, 10, -4 }, { 5159, 10, -4 }, { 19557, 10, -4 }, { 31416, 10, -4 }, { 36892, 10, -4 }, { 336, 10, -4 }, { 32191, 10, -4 }, { -15554, 10, -4 }, { 52488, 10, -4 }, { -56264, 10, -4 }, { -53151, 10, -4 } }, y { { 5841, 10, -4 }, { -24575, 10, -4 }, { -14348, 10, -4 }, { 15075, 10, -4 }, { 12681, 10, -4 }, { -2611, 10, -4 }, { 9141, 10, -4 }, { -6391, 10, -4 }, { 5389, 10, -4 }, { -10579, 10, -4 }, { -5783, 10, -4 }, { 7771, 10, -4 }, { -5915, 10, -4 }, { 134, 10, -2 }, { 6763, 10, -4 }, { -872, 10, -3 }, { 2859, 10, -4 }, { -6003, 10, -4 }, { -5174, 10, -4 }, { -1344, 10, -3 }, { 14984, 10, -4 }, { 23116, 10, -4 }, { 6859, 10, -4 }, { -26834, 10, -4 }, { -23196, 10, -4 }, { -15993, 10, -4 }, { 18775, 10, -4 }, { 636, 10, -4 }, { 12079, 10, -4 } }, z { { -9263, 10, -4 }, { 9524, 10, -4 }, { -3024, 10, -4 }, { 98, 10, -4 }, { 13673, 10, -4 }, { -318, 10, -3 }, { 718, 10, -3 }, { -10012, 10, -4 }, { 416, 10, -4 }, { 7877, 10, -4 }, { 5963, 10, -4 }, { -526, 10, -4 }, { -4988, 10, -4 }, { -8527, 10, -4 }, { 633, 10, -3 }, { -10932, 10, -4 }, { -609, 10, -4 }, { 16937, 10, -4 }, { 15266, 10, -4 }, { -12894, 10, -4 }, { 7192, 10, -4 }, { -12801, 10, -4 }, { -16864, 10, -4 }, { 9765, 10, -4 }, { 1006, 10, -4 }, { -18249, 10, -4 }, { -5254, 10, -4 }, { -5519, 10, -4 }, { 7136, 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 "0410F09C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 497561, 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 { 60959, 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 { "12119455 92 17458336485724428752", "12236239 1 18342455936986158692", "13538477 17 18273207612653747711", "13760787 19 18411979183093435399", "13760787 5 18271804597525847309", "14993402 34 17704352182474861925", "15219456 202 16805312280333812527", "15309172 13 17749388208596865366", "15342168 16 17823428256296278324", "15375462 189 18343014480910003843", "15669948 3 17775277296494465207", "15775835 57 18412266150768932068", "16945 1 18114733841853426322", "1813 80 17977389339667122502", "18186145 218 18260264144370185918", "19422 9 18272087184356015495", "20279233 1 16225763025658849385", "204376 136 17895759620476833580", "20645476 183 18343018938969941287", "20645477 70 18337669720184949839", "20871999 31 17489018392073048919", "21499 59 18260548969553080678", "21524375 3 18337673117804403772", "2255824 54 18335420119632052666", "228727 97 18201725062938631880", "23048698 100 18410293584180347593", "23402539 116 17845930831627466260", "23557571 272 16342277259168416626", "23559900 14 17203333325526750124", "296302 2 18113054956480650541", "4340502 62 17968104122989170459", "474 4 18261396688797345476", "57096353 35 18272080643131061781", "69090 78 16443346503072095115", "7364860 26 18341895134943997582", "77492 1 18342172250185810007", "8272917 22 18190463766563920403", "9981440 41 17551781952124895408" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30058, 10, -2 }, { 74, 10, -1 }, { 163, 10, -2 }, { 107, 10, -2 }, { 243, 10, -2 }, { 55, 10, -2 }, { 2, 10, -2 }, { -261, 10, -2 }, { -86, 10, -2 }, { -128, 10, -2 }, { 29, 10, -2 }, { 14, 10, -2 }, { 3, 10, -2 }, { -85, 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 { 635867, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1676, 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 { 2, 25, 4, 9, 30, 19, 20, 26, 21, 24, 16, 14, 11, 12, 29, 13, 18, 17, 8, 27, 23, 28, 7, 6, 5, 10, 3, 22, 15, 1 } } } } }, 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 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.58", "14 0.28", "15 0.84", "16 0.45", "17 0.71", "2 -0.68", "24 0.4", "25 0.4", "26 0.06", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.42", "7 -0.66", "8 -0.66", "9 -0.85" } }, { 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 { 3, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "1 9 donor", "5 1 10 11 12 13 rings", "6 6 7 8 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }