PC-Compounds ::= { { id { id cid 61509817 }, 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, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 16, 16, 17, 17, 19, 20, 20, 20 }, aid2 { 7, 33, 13, 18, 8, 13, 23, 18, 19, 20, 7, 8, 9, 11, 21, 10, 14, 22, 15, 24, 25, 26, 27, 13, 16, 17, 15, 28, 29, 18, 30, 19, 31, 32, 34, 35, 36 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 11, below 21, parity any, 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, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 32754, 10, -4 }, { -2463, 10, -4 }, { -43, 10, -1 }, { 5987, 10, -4 }, { -42824, 10, -4 }, { 28697, 10, -4 }, { 23531, 10, -4 }, { 20007, 10, -4 }, { 42474, 10, -4 }, { 25092, 10, -4 }, { 21242, 10, -4 }, { -17354, 10, -4 }, { -3904, 10, -4 }, { 47562, 10, -4 }, { 38871, 10, -4 }, { -23633, 10, -4 }, { -2357, 10, -3 }, { -37397, 10, -4 }, { -35867, 10, -4 }, { -56203, 10, -4 }, { 14333, 10, -4 }, { 49476, 10, -4 }, { 2722, 10, -4 }, { 19056, 10, -4 }, { 17505, 10, -4 }, { 14036, 10, -4 }, { 30612, 10, -4 }, { 58288, 10, -4 }, { 42846, 10, -4 }, { -19184, 10, -4 }, { -18219, 10, -4 }, { -40875, 10, -4 }, { 2904, 10, -3 }, { -62621, 10, -4 }, { -55611, 10, -4 }, { -60601, 10, -4 } }, y { { -27878, 10, -4 }, { 24791, 10, -4 }, { -5626, 10, -4 }, { 2877, 10, -4 }, { -3776, 10, -4 }, { -6179, 10, -4 }, { -20112, 10, -4 }, { 4711, 10, -4 }, { -4166, 10, -4 }, { 17615, 10, -4 }, { -27108, 10, -4 }, { 6949, 10, -4 }, { 12622, 10, -4 }, { 8739, 10, -4 }, { 19629, 10, -4 }, { 3401, 10, -4 }, { 5267, 10, -4 }, { -2432, 10, -4 }, { 57, 10, -4 }, { -9381, 10, -4 }, { -20333, 10, -4 }, { -12469, 10, -4 }, { -6695, 10, -4 }, { 26556, 10, -4 }, { -37283, 10, -4 }, { -21667, 10, -4 }, { -28034, 10, -4 }, { 10306, 10, -4 }, { 29672, 10, -4 }, { 456, 10, -3 }, { 8236, 10, -4 }, { -1365, 10, -4 }, { -3682, 10, -3 }, { -2004, 10, -4 }, { -18412, 10, -4 }, { -11988, 10, -4 } }, z { { 10043, 10, -4 }, { -783, 10, -4 }, { -19447, 10, -4 }, { 93, 10, -3 }, { 3874, 10, -4 }, { 752, 10, -4 }, { 2332, 10, -4 }, { 106, 10, -4 }, { -76, 10, -4 }, { -1368, 10, -4 }, { -11088, 10, -4 }, { 1615, 10, -4 }, { 452, 10, -4 }, { -155, 10, -3 }, { -2196, 10, -4 }, { -9669, 10, -4 }, { 14481, 10, -4 }, { -8971, 10, -4 }, { 15215, 10, -4 }, { 5345, 10, -4 }, { 8236, 10, -4 }, { 258, 10, -4 }, { 1749, 10, -4 }, { -1951, 10, -4 }, { -9512, 10, -4 }, { -17275, 10, -4 }, { -16698, 10, -4 }, { -2228, 10, -4 }, { -3352, 10, -4 }, { -19493, 10, -4 }, { 23429, 10, -4 }, { 24725, 10, -4 }, { 10952, 10, -4 }, { 10263, 10, -4 }, { 115, 10, -2 }, { -4318, 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 "03AA90B900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 622318, 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 { 35522, 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 { "10090160 65 18335421317985788084", "10366900 7 18334587849448565768", "10616163 171 18272370927086306991", "11595378 159 16916796141024992329", "12107183 9 17623869924102004505", "12236239 1 17917717924293116881", "12553582 1 18272644653841288397", "12596602 18 17346320448588972235", "12788726 201 17417543440608669483", "13140716 1 18266740380117741088", "13167823 11 18202569470915669841", "13533116 47 18343867719176291851", "13544653 18 18261397728021104133", "13836976 161 18335989761328689572", "13862211 1 18336827473710610962", "14251757 17 17749107777365825347", "14386348 63 17821734948528628819", "14844126 61 16244057447837422426", "14848160 33 18334572395755398842", "15375358 24 17894347795537747816", "15375462 189 18131350808259976280", "15537594 2 18201720677967108775", "15635459 17 18186526496580795210", "15961568 22 15647623396757702684", "17134984 74 18195505203624479183", "17138139 8 17555706027008457111", "17492 89 18268431230773797375", "18186145 218 17167861920319916993", "200 152 18412261744222293561", "20279233 1 17530688718449839521", "20645477 70 18334858311812416722", "21033650 10 15069183342628979988", "21054139 6 18200303454908155662", "21197605 99 18122074366386313667", "21267235 1 18412272726885815814", "21623969 137 18335710480864314035", "221490 88 18263646161018097230", "2255824 54 18270965764395740952", "235170 7 17458337533443378407", "23557571 272 16660641851902830717", "23559900 14 16950557758179366896", "23596394 208 18040429967182273642", "2871803 45 18335421253455458796", "312423 11 18268721523644855656", "33824 294 18408605877076777154", "351380 3 17989488550064723935", "46194498 28 17386569201495401085", "5104073 3 18339357453411726648", "5283173 99 17749941164341387045", "59682541 52 18194654083077034333", "602551 16 15697710510382968148", "6287921 2 17345479176012576231", "9709674 26 18334863762131242170" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38402, 10, -2 }, { 1089, 10, -2 }, { 24, 10, -1 }, { 12, 10, -1 }, { 666, 10, -2 }, { 112, 10, -2 }, { -9, 10, -2 }, { 179, 10, -2 }, { 1, 10, -1 }, { -323, 10, -2 }, { -1, 10, -1 }, { 142, 10, -2 }, { 31, 10, -2 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 816735, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2136, 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, 43, 39, 40, 52, 16, 6, 38, 36, 29, 47, 32, 11, 54, 41, 17, 33, 18, 4, 31, 46, 53, 3, 21, 25, 12, 23, 22, 45, 50, 30, 14, 34, 10, 48, 9, 49, 20, 28, 19, 13, 24, 51, 42, 5, 26, 44, 7, 55, 35, 27, 15, 37, 2, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "10 -0.15", "12 0.01", "13 0.62", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 0.62", "19 -0.04", "2 -0.57", "20 0.3", "22 0.15", "23 0.37", "24 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "4 -0.55", "5 -0.47", "6 -0.14", "7 0.42", "8 0.12", "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 { 4, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 5 12 16 17 18 19 rings", "6 6 8 9 10 14 15 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }