PC-Compounds ::= { { id { id cid 115224 }, 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 }, element { cl, s, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 14, 14 }, aid2 { 15, 9, 10, 7, 8, 10, 10, 16, 13, 15, 16, 9, 17, 18, 11, 19, 20, 21, 22, 12, 13, 14, 23, 24, 15, 25 }, order { single, single, single, single, single, single, double, single, single, double, triple, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 48587, 10, -4 }, { -32553, 10, -4 }, { -11149, 10, -4 }, { -19527, 10, -4 }, { 25936, 10, -4 }, { -37869, 10, -4 }, { -1537, 10, -3 }, { -437, 10, -4 }, { -24109, 10, -4 }, { -19707, 10, -4 }, { 12151, 10, -4 }, { 21205, 10, -4 }, { 14821, 10, -4 }, { 32758, 10, -4 }, { 34638, 10, -4 }, { -29374, 10, -4 }, { -21103, 10, -4 }, { -6824, 10, -4 }, { 146, 10, -3 }, { -3283, 10, -4 }, { -17928, 10, -4 }, { -31231, 10, -4 }, { 19447, 10, -4 }, { 8086, 10, -4 }, { 39985, 10, -4 } }, y { { 11967, 10, -4 }, { -5791, 10, -4 }, { -10577, 10, -4 }, { 12101, 10, -4 }, { 13988, 10, -4 }, { 26612, 10, -4 }, { -23796, 10, -4 }, { -9571, 10, -4 }, { -21659, 10, -4 }, { -228, 10, -4 }, { -4615, 10, -4 }, { -13542, 10, -4 }, { 8878, 10, -4 }, { -8667, 10, -4 }, { 5058, 10, -4 }, { 19842, 10, -4 }, { -28695, 10, -4 }, { -30198, 10, -4 }, { -19294, 10, -4 }, { -2896, 10, -4 }, { -20637, 10, -4 }, { -29816, 10, -4 }, { -24253, 10, -4 }, { 16294, 10, -4 }, { -1551, 10, -3 } }, z { { -11226, 10, -4 }, { -9302, 10, -4 }, { 4551, 10, -4 }, { 5241, 10, -4 }, { 1215, 10, -4 }, { -3615, 10, -4 }, { 74, 10, -4 }, { 14232, 10, -4 }, { -12243, 10, -4 }, { 1474, 10, -4 }, { 7672, 10, -4 }, { 2253, 10, -4 }, { 6972, 10, -4 }, { -3756, 10, -4 }, { -4012, 10, -4 }, { 47, 10, -3 }, { 8039, 10, -4 }, { -2365, 10, -4 }, { 1897, 10, -3 }, { 22469, 10, -4 }, { -21221, 10, -4 }, { -13732, 10, -4 }, { 26, 10, -2 }, { 11133, 10, -4 }, { -8072, 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 "0001C21800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 37337, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30501, 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 { "10756046 5 18342178843240320718", "11127187 94 17275103933670049247", "12173636 292 18411691093629744695", "12186901 62 18273215292260851935", "12491281 212 18333171678165859538", "14123255 52 18189617150878882997", "14123260 362 17895483612824666524", "14250199 8 18263645241388817300", "14251764 38 18120933060853825008", "14251764 75 18193286195469841061", "15534591 1 18334014965103666571", "15775835 57 18261394377983458441", "16752209 62 18199727216600129311", "16945 1 18339633568010678139", "17134986 127 18122056503764086965", "18186145 218 17240769462964092210", "18522851 268 17775007933204118910", "19868273 293 18270957951633477499", "20300324 65 18338800147008012070", "20361792 2 14476964518572911850", "20645476 183 18266733593858565931", "20645477 56 18342461460324787544", "20871999 31 18272930535786773677", "21501502 16 18408316679617226754", "21524375 3 18192145993531671753", "21713013 43 17345755316549610414", "22620623 9 17417230131518983591", "22802520 49 18200871902166521091", "22926399 65 18409736149170929032", "23402539 116 18260547836351965500", "23402655 69 18411139108654022244", "23557571 272 18202009866726058364", "23598291 2 18262223448485005394", "25 1 18113904806118072890", "298252 57 18267302024052906035", "3060560 45 17979908311909694581", "3082319 5 18413387661451241702", "4028521 119 18260541251370268973", "474 4 17603871143237988196", "633830 44 17676496038447809482", "7615 1 18115847685892590506", "7832392 63 18409165480850001416", "81228 2 18196356221281157995", "93112 12 18342737433632988534" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31507, 10, -2 }, { 777, 10, -2 }, { 254, 10, -2 }, { 112, 10, -2 }, { 511, 10, -2 }, { 54, 10, -2 }, { -3, 10, -2 }, { 352, 10, -2 }, { -335, 10, -2 }, { -269, 10, -2 }, { -32, 10, -2 }, { 7, 10, -2 }, { -23, 10, -2 }, { -73, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 64076, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1858, 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 { 2, 16, 11, 10, 13, 1, 15, 3, 14, 6, 7, 4, 12, 9, 5, 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 { "19", "1 -0.18", "10 0.64", "11 -0.14", "12 -0.15", "13 0.16", "14 -0.15", "15 0.49", "16 0.66", "2 -0.37", "23 0.15", "24 0.15", "25 0.15", "3 -0.79", "4 -0.56", "5 -0.62", "6 -0.56", "7 0.37", "8 0.51", "9 0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 28, 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 { "6", "1 5 acceptor", "1 6 acceptor", "3 3 4 10 cation", "3 4 6 16 cation", "5 2 3 7 9 10 rings", "6 5 11 12 13 14 15 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 1 } } }