PC-Compounds ::= { { id { id cid 20544184 }, 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 { cl, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14 }, aid2 { 15, 4, 8, 9, 12, 5, 7, 16, 6, 12, 17, 10, 11, 18, 19, 20, 21, 22, 23, 24, 25, 26, 13, 27, 14, 28, 15, 29, 15, 30 }, order { single, single, single, single, triple, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 7, below 16, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 12, below 17, 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 }, conformers { { x { { -50755, 10, -4 }, { 31394, 10, -4 }, { 14515, 10, -4 }, { 172, 10, -2 }, { 8416, 10, -4 }, { -6524, 10, -4 }, { 15487, 10, -4 }, { 33521, 10, -4 }, { 39608, 10, -4 }, { -13274, 10, -4 }, { -13454, 10, -4 }, { 11836, 10, -4 }, { -26952, 10, -4 }, { -27134, 10, -4 }, { -33883, 10, -4 }, { 14042, 10, -4 }, { 9951, 10, -4 }, { 19874, 10, -4 }, { 19918, 10, -4 }, { 4946, 10, -4 }, { 29983, 10, -4 }, { 28957, 10, -4 }, { 4425, 10, -3 }, { 402, 10, -2 }, { 50011, 10, -4 }, { 36171, 10, -4 }, { -7978, 10, -4 }, { -8577, 10, -4 }, { -32078, 10, -4 }, { -32401, 10, -4 } }, y { { -51, 10, -2 }, { -4838, 10, -4 }, { 28044, 10, -4 }, { -6233, 10, -4 }, { 2422, 10, -4 }, { 537, 10, -4 }, { -2286, 10, -4 }, { -8501, 10, -4 }, { -13095, 10, -4 }, { -9931, 10, -4 }, { 9267, 10, -4 }, { 16785, 10, -4 }, { -11667, 10, -4 }, { 7531, 10, -4 }, { -2936, 10, -4 }, { -16719, 10, -4 }, { -445, 10, -4 }, { 7499, 10, -4 }, { -9657, 10, -4 }, { -1929, 10, -4 }, { -791, 10, -4 }, { -18126, 10, -4 }, { -9305, 10, -4 }, { -9012, 10, -4 }, { -13232, 10, -4 }, { -23495, 10, -4 }, { -16815, 10, -4 }, { 17401, 10, -4 }, { -19874, 10, -4 }, { 14374, 10, -4 } }, z { { 3434, 10, -4 }, { 291, 10, -4 }, { -365, 10, -3 }, { 3803, 10, -4 }, { -5669, 10, -4 }, { -3374, 10, -4 }, { 18525, 10, -4 }, { -13683, 10, -4 }, { 9101, 10, -4 }, { -9656, 10, -4 }, { 5011, 10, -4 }, { -452, 10, -3 }, { -7554, 10, -4 }, { 7114, 10, -4 }, { 829, 10, -4 }, { 2774, 10, -4 }, { -1614, 10, -3 }, { 20787, 10, -4 }, { 25309, 10, -4 }, { 21414, 10, -4 }, { -20591, 10, -4 }, { -16276, 10, -4 }, { -15842, 10, -4 }, { 19238, 10, -4 }, { 5616, 10, -4 }, { 9556, 10, -4 }, { -16189, 10, -4 }, { 103, 10, -2 }, { -12506, 10, -4 }, { 13718, 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 "01397AB800000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 418964, 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 { 15223, 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 { "10130415 120 18272653480457881121", "10465860 71 18271263654758030300", "11578080 2 17677871505787934140", "12119455 92 14836121023110674005", "12251169 10 16558741334517129043", "12507560 40 17060055900422383306", "12553582 1 18336256873470915246", "12932764 1 17676475186080978671", "13538477 17 18200313363439638991", "13581323 91 17561082505686682663", "13675066 3 17846499236205112399", "14115302 16 17846786234251146975", "14252887 29 18342741784693627538", "14993402 34 18409454665161022902", "15048467 5 17703788150421700048", "15375462 189 18113613461079701698", "15653759 3 17203323399118844211", "16945 1 18408876326677390063", "17804303 29 17703514302642307558", "1813 80 18338524041020061414", "18186145 218 17895185654159131895", "19422 9 18041003877876475098", "200 152 16877940512311554659", "20339313 130 18341900700968249644", "20361792 2 18261098656647472558", "20559304 39 18272657878098535117", "20645464 45 15554447418491939415", "20645477 70 18335983177043682255", "20671657 53 18261109664485342597", "20871998 22 18340770325953365662", "2255824 54 18261396710256033028", "23402539 116 18115302260038693818", "23526113 38 15430313586133796577", "23532345 12 18272091587151103033", "23557571 272 18341892927752534180", "23559900 14 17632304509394650228", "23598291 2 18339641247812870277", "2748010 2 17696205711772132509", "3286 77 17822007622953845339", "42 15 17704073984368411031", "449060 50 17274813658605971130", "465052 167 18334585659231769299", "474 4 17972886031728237132", "5104073 3 18341341097548544867", "6049 1 17458611355099526109", "69090 78 16343695526574245239", "7364860 26 18129382764356870024", "74978 22 18336263543607594111" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3006, 10, -1 }, { 756, 10, -2 }, { 171, 10, -2 }, { 125, 10, -2 }, { 395, 10, -2 }, { 122, 10, -2 }, { -26, 10, -2 }, { -314, 10, -2 }, { -92, 10, -2 }, { -89, 10, -2 }, { 33, 10, -2 }, { -8, 10, -1 }, { -22, 10, -2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 603524, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1771, 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 { 6, 4, 28, 24, 27, 23, 21, 16, 13, 9, 25, 14, 22, 29, 2, 11, 8, 26, 3, 12, 17, 10, 1, 18, 7, 5, 15, 19, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.36", "13 -0.15", "14 -0.15", "15 0.18", "2 -0.81", "27 0.15", "28 0.15", "29 0.15", "3 -0.56", "30 0.15", "4 0.27", "5 0.34", "6 -0.14", "8 0.27", "9 0.27" } }, { 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 { 3, 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 { "3", "1 2 cation", "1 3 acceptor", "6 6 10 11 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }