PC-Compounds ::= { { id { id cid 54071934 }, 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 { f, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 16, 17 }, aid2 { 10, 16, 7, 16, 15, 6, 7, 15, 18, 8, 9, 10, 11, 19, 12, 20, 13, 14, 21, 14, 22, 17, 23, 24, 17, 25 }, order { single, single, single, double, triple, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 15, below 18, 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 }, conformers { { x { { -16303, 10, -4 }, { -25641, 10, -4 }, { -11872, 10, -4 }, { 335, 10, -3 }, { 323, 10, -3 }, { 15295, 10, -4 }, { -9861, 10, -4 }, { 19773, 10, -4 }, { 22102, 10, -4 }, { -18808, 10, -4 }, { 3106, 10, -3 }, { 33386, 10, -4 }, { -30573, 10, -4 }, { 37866, 10, -4 }, { 341, 10, -3 }, { -23418, 10, -4 }, { -32998, 10, -4 }, { 356, 10, -3 }, { 14563, 10, -4 }, { 18798, 10, -4 }, { 34544, 10, -4 }, { 38662, 10, -4 }, { -37834, 10, -4 }, { 46646, 10, -4 }, { -42099, 10, -4 } }, y { { 14088, 10, -4 }, { -20905, 10, -4 }, { -5225, 10, -4 }, { 28971, 10, -4 }, { 11412, 10, -4 }, { 2662, 10, -4 }, { 3428, 10, -4 }, { -2283, 10, -4 }, { -576, 10, -4 }, { 5376, 10, -4 }, { -10465, 10, -4 }, { -8758, 10, -4 }, { -2035, 10, -4 }, { -13702, 10, -4 }, { 21305, 10, -4 }, { -12252, 10, -4 }, { -1104, 10, -3 }, { 17644, 10, -4 }, { 148, 10, -4 }, { 2916, 10, -4 }, { -14319, 10, -4 }, { -11322, 10, -4 }, { -794, 10, -4 }, { -20082, 10, -4 }, { -16921, 10, -4 } }, z { { 21791, 10, -4 }, { -18382, 10, -4 }, { -8646, 10, -4 }, { -18627, 10, -4 }, { 1259, 10, -4 }, { 1811, 10, -4 }, { 1543, 10, -4 }, { 1406, 10, -3 }, { -9925, 10, -4 }, { 11943, 10, -4 }, { 14575, 10, -4 }, { -9412, 10, -4 }, { 11882, 10, -4 }, { 2839, 10, -4 }, { -9911, 10, -4 }, { -8368, 10, -4 }, { 1568, 10, -4 }, { 10322, 10, -4 }, { 23284, 10, -4 }, { -19665, 10, -4 }, { 24112, 10, -4 }, { -18554, 10, -4 }, { 19858, 10, -4 }, { 3237, 10, -4 }, { 1319, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0339127E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 387227, 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 { "10366900 7 16343696634332954850", "11578080 2 18268690822918924633", "11725454 13 15624253036480521121", "12202030 40 17987230024448421150", "12251169 10 17489585654015476834", "12403259 327 16630532790875165243", "12553582 1 18187085035787627522", "12633257 1 16271935908213383371", "13294875 104 15043062124813385905", "13299463 15 15502665875199975832", "13911987 19 16952562271230130020", "14817 1 11938669985260817537", "15653759 3 16773800272892533618", "15906896 17 17390502995974621732", "16945 1 17917716759908378769", "17804303 29 17274557441894286222", "1813 80 18408613551756216774", "18186145 218 15140954024382919346", "19049666 15 16054932879024751250", "200 152 17240487974996854810", "20361792 2 18260827102918628022", "20671657 53 18115292479765054043", "21713013 43 16370732534148766003", "21731516 1 18260827077344022490", "22112679 90 18338816545146071684", "22802520 49 14851605470580585323", "232386 152 17775010145164939143", "23402539 116 17968382252186376494", "23419403 2 17051552389130892305", "23526113 38 16298667277888844040", "23559900 14 17131847447201482036", "23598288 3 17462016357842881444", "23598291 2 18264511575152990777", "23728640 28 17321802185276916066", "6992083 37 18270414801442484393", "81228 2 17824806863584081340" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32534, 10, -2 }, { 589, 10, -2 }, { 21, 10, -1 }, { 178, 10, -2 }, { 143, 10, -2 }, { 202, 10, -2 }, { 12, 10, -2 }, { -402, 10, -2 }, { -1, 10, -1 }, { 2, 10, -1 }, { -82, 10, -2 }, { -83, 10, -2 }, { -26, 10, -2 }, { -101, 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 { 703476, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1763, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 15, 17, 8, 12, 3, 9, 7, 14, 16, 4, 13, 11, 5, 10, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.19", "10 0.19", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.36", "16 0.5", "17 -0.15", "19 0.15", "2 -0.19", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.62", "4 -0.56", "5 0.49", "6 -0.14", "7 0.17", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 { "4", "1 3 acceptor", "1 4 acceptor", "6 3 7 10 13 16 17 rings", "6 6 8 9 11 12 14 rings" } } }, count { heavy-atom 17, 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 } } }