PC-Compounds ::= { { id { id cid 439217 }, 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 }, element { p, o, o, o, o, o, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16 }, aid2 { 6, 7, 8, 9, 14, 15, 11, 26, 12, 27, 15, 28, 16, 29, 30, 13, 24, 25, 12, 14, 17, 13, 18, 15, 20, 16, 19, 21, 22, 23 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 14, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 13, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 15, bottom 12, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 11, bottom 16, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 13, bottom 5, below 21, 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, 30 }, conformers { { x { { 37223, 10, -4 }, { -4268, 10, -4 }, { -10365, 10, -4 }, { -35583, 10, -4 }, { -18331, 10, -4 }, { 21431, 10, -4 }, { 37735, 10, -4 }, { 40436, 10, -4 }, { 46001, 10, -4 }, { -41349, 10, -4 }, { -12121, 10, -4 }, { -26362, 10, -4 }, { -28135, 10, -4 }, { -169, 10, -3 }, { -17078, 10, -4 }, { 12457, 10, -4 }, { -10891, 10, -4 }, { -28575, 10, -4 }, { -1809, 10, -4 }, { -27517, 10, -4 }, { -17951, 10, -4 }, { 13151, 10, -4 }, { 15175, 10, -4 }, { -42268, 10, -4 }, { -42213, 10, -4 }, { -17203, 10, -4 }, { -33721, 10, -4 }, { -14268, 10, -4 }, { 46465, 10, -4 }, { 49732, 10, -4 } }, y { { -1949, 10, -4 }, { -10255, 10, -4 }, { 24105, 10, -4 }, { 16727, 10, -4 }, { -19483, 10, -4 }, { -4091, 10, -4 }, { 2103, 10, -4 }, { 11982, 10, -4 }, { -13467, 10, -4 }, { -11747, 10, -4 }, { 12598, 10, -4 }, { 7355, 10, -4 }, { -6159, 10, -4 }, { 1914, 10, -4 }, { -15941, 10, -4 }, { 6308, 10, -4 }, { 15778, 10, -4 }, { 6685, 10, -4 }, { -21, 10, -3 }, { -4522, 10, -4 }, { -25138, 10, -4 }, { 8116, 10, -4 }, { 15457, 10, -4 }, { -20837, 10, -4 }, { -135, 10, -2 }, { 30551, 10, -4 }, { 17493, 10, -4 }, { -2825, 10, -3 }, { 3251, 10, -4 }, { 15074, 10, -4 } }, z { { 444, 10, -4 }, { 4385, 10, -4 }, { -7438, 10, -4 }, { 4231, 10, -4 }, { -12259, 10, -4 }, { -2452, 10, -4 }, { 16092, 10, -4 }, { -7112, 10, -4 }, { -3492, 10, -4 }, { 276, 10, -3 }, { 792, 10, -4 }, { -1363, 10, -4 }, { 5646, 10, -4 }, { -2703, 10, -4 }, { 1498, 10, -4 }, { 971, 10, -4 }, { 11223, 10, -4 }, { -12086, 10, -4 }, { -13476, 10, -4 }, { 16483, 10, -4 }, { 7402, 10, -4 }, { 1175, 10, -3 }, { -438, 10, -3 }, { 7282, 10, -4 }, { -7247, 10, -4 }, { -4935, 10, -4 }, { 13744, 10, -4 }, { -13335, 10, -4 }, { 20413, 10, -4 }, { -7614, 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 "0006B3B100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -40076, 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 { 71132, 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 { "10989021 7 18261956378728216389", "11132069 177 18412258428533713480", "12032990 46 18335145331734396355", "12932764 1 17846214492747616590", "13024252 1 16805604768039154155", "13296908 3 18413389834926174562", "14144814 61 18186237329644548824", "15219456 202 18059300855037498262", "15669948 3 18410571820741265078", "16945 1 18130226055615589245", "17804303 29 18412548695398084712", "17834074 16 18342461387806397382", "18186145 218 17095522911735273442", "19050596 39 18259701203534193824", "20279233 1 17632856421719814518", "20281475 54 18341893043247308750", "20510252 161 18341897376563472553", "20871998 184 18341898489244578855", "21029758 27 18115598170194615021", "23402539 116 18272645762649726311", "23557571 272 18271821128264113118", "23559900 14 18341332198260216742", "23598291 2 17894927216944249652", "43471831 8 18187642453665273635", "474 4 16734686379912464084", "5104073 3 18409451379901438776", "58051976 100 18335425599899162950", "6333449 129 18413387614253944309", "69090 78 18343297029100933215", "90316 7 18186794747274586516", "9709674 26 18410302389069675918" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28119, 10, -2 }, { 809, 10, -2 }, { 193, 10, -2 }, { 9, 10, -1 }, { 716, 10, -2 }, { 31, 10, -2 }, { 1, 10, -1 }, { -105, 10, -2 }, { 71, 10, -2 }, { -131, 10, -2 }, { -41, 10, -2 }, { 37, 10, -2 }, { -6, 10, -2 }, { -8, 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 { 547032, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1703, 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, 14, 17, 9, 13, 6, 8, 16, 12, 15, 7, 5, 3, 4, 10, 2, 11 } } } } }, 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 1.51", "10 -0.99", "11 0.28", "12 0.28", "13 0.27", "14 0.28", "15 0.56", "16 0.28", "2 -0.56", "24 0.36", "25 0.36", "26 0.4", "27 0.4", "28 0.4", "29 0.5", "3 -0.68", "30 0.5", "4 -0.68", "5 -0.68", "6 -0.55", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { 42, 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 { "14", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 7 8 9 anion", "6 2 11 12 13 14 15 rings" } } }, count { heavy-atom 16, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }