PC-Compound ::= { id { id cid 18290 }, 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 { br, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14 }, aid2 { 12, 5, 14, 9, 6, 9, 15, 9, 13, 7, 8, 10, 16, 11, 17, 12, 18, 12, 19, 20, 21, 22, 23, 24, 25 }, order { single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, 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 { { 53293, 10, -4 }, { -33118, 10, -4 }, { -14151, 10, -4 }, { -7201, 10, -4 }, { -29747, 10, -4 }, { 6881, 10, -4 }, { 14592, 10, -4 }, { 12681, 10, -4 }, { -16683, 10, -4 }, { 28482, 10, -4 }, { 26571, 10, -4 }, { 34473, 10, -4 }, { -41384, 10, -4 }, { -34687, 10, -4 }, { -10827, 10, -4 }, { 10025, 10, -4 }, { 7288, 10, -4 }, { 34494, 10, -4 }, { 31095, 10, -4 }, { -47565, 10, -4 }, { -47151, 10, -4 }, { -38466, 10, -4 }, { -35594, 10, -4 }, { -26052, 10, -4 }, { -43832, 10, -4 } }, y { { -1051, 10, -4 }, { 11196, 10, -4 }, { -18756, 10, -4 }, { 328, 10, -3 }, { -23, 10, -2 }, { 2272, 10, -4 }, { 13693, 10, -4 }, { -10119, 10, -4 }, { -6864, 10, -4 }, { 12699, 10, -4 }, { -11114, 10, -4 }, { 296, 10, -4 }, { -10924, 10, -4 }, { 17692, 10, -4 }, { 12615, 10, -4 }, { 23401, 10, -4 }, { -19397, 10, -4 }, { 21685, 10, -4 }, { -20849, 10, -4 }, { -946, 10, -3 }, { -8241, 10, -4 }, { -21432, 10, -4 }, { 28434, 10, -4 }, { 16047, 10, -4 }, { 14294, 10, -4 } }, z { { 1528, 10, -4 }, { -4061, 10, -4 }, { 1319, 10, -4 }, { -1933, 10, -4 }, { -1819, 10, -4 }, { -1127, 10, -4 }, { -2544, 10, -4 }, { 1062, 10, -4 }, { -64, 10, -3 }, { -175, 10, -3 }, { 1857, 10, -4 }, { 452, 10, -4 }, { -875, 10, -4 }, { 8529, 10, -4 }, { -3693, 10, -4 }, { -4258, 10, -4 }, { 2237, 10, -4 }, { -2867, 10, -4 }, { 3573, 10, -4 }, { -9777, 10, -4 }, { 8014, 10, -4 }, { -172, 10, -4 }, { 6689, 10, -4 }, { 15051, 10, -4 }, { 13478, 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 "0000477200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 400689, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10608611 8 18410289250352935917", "11401426 45 18410851079989455162", "11471102 20 18335134319627965134", "12162725 195 18411419531331888965", "12251169 10 18409166640380297694", "12500047 106 18272645744873790298", "12932764 1 17203320139581388775", "13380535 76 18409448102488307430", "13675066 3 18131630106231398178", "14144814 61 18408602556687281577", "14252887 29 18202571666076721694", "14325111 11 18410011035493474477", "15196674 1 18410011014076692694", "15442244 35 18266458711266004706", "17802600 8 18410849992898804469", "17834072 33 18340486763601359204", "18186145 218 18337674113783116445", "18522853 276 18413670227423440185", "200 152 18201715175876391527", "20645477 70 18341049623587918294", "20671657 1 18116160050422066492", "21267235 1 18409456911476605614", "23402539 116 18272644680222918287", "23402655 69 18411411791843071901", "23557571 272 17346600781236205097", "3545911 37 18411699864074256117", "4214541 1 18410573989472896173", "5104073 3 18409165515367885840", "6430166 295 18409729534620534868", "8809292 202 18041844029435739986", "9709674 26 18412269449277857454" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27236, 10, -2 }, { 93, 10, -1 }, { 167, 10, -2 }, { 69, 10, -2 }, { 177, 10, -2 }, { 16, 10, -2 }, { 5, 10, -2 }, { 34, 10, -2 }, { 63, 10, -2 }, { -105, 10, -2 }, { 14, 10, -2 }, { -9, 10, -2 }, { 11, 10, -2 }, { -47, 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 { 539625, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1665, 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, 21, 13, 14, 22, 12, 2, 18, 15, 4, 9, 20, 16, 11, 3, 19, 7, 17, 5, 10, 8, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 -0.11", "10 -0.15", "11 -0.15", "12 0.11", "13 0.3", "14 0.28", "15 0.37", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.32", "3 -0.57", "4 -0.55", "5 -0.32", "6 0.12", "7 -0.15", "8 -0.15", "9 0.69" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 1 hydrophobe", "1 3 acceptor", "1 4 donor", "6 6 7 8 10 11 12 rings" } } }, count { heavy-atom 14, 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 } }