PC-Compounds ::= { { id { id cid 70374452 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18 }, aid2 { 8, 15, 13, 17, 18, 17, 6, 7, 11, 9, 19, 10, 20, 9, 10, 21, 22, 12, 23, 13, 24, 14, 16, 25, 26, 27, 28, 17, 29, 30, 31, 32 }, order { single, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 5, lbottom 23, right 12, rtop 24, rbottom 13, parity opposite, type planar }, planar { left 14, ltop 13, lbottom 25, right 16, rtop 17, rbottom 29, parity same, type planar } }, 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 }, conformers { { x { { 59407, 10, -4 }, { -2393, 10, -3 }, { -56503, 10, -4 }, { -40712, 10, -4 }, { 18409, 10, -4 }, { 26462, 10, -4 }, { 24134, 10, -4 }, { 45963, 10, -4 }, { 40239, 10, -4 }, { 3791, 10, -3 }, { 3856, 10, -4 }, { -5136, 10, -4 }, { -1963, 10, -3 }, { -28421, 10, -4 }, { 67045, 10, -4 }, { -40876, 10, -4 }, { -45686, 10, -4 }, { -62532, 10, -4 }, { 22161, 10, -4 }, { 18293, 10, -4 }, { 45902, 10, -4 }, { 42325, 10, -4 }, { 595, 10, -4 }, { -2426, 10, -4 }, { -24502, 10, -4 }, { 77518, 10, -4 }, { 66482, 10, -4 }, { 64249, 10, -4 }, { -47688, 10, -4 }, { -71022, 10, -4 }, { -66181, 10, -4 }, { -55361, 10, -4 } }, y { { -2781, 10, -4 }, { 6324, 10, -4 }, { 1783, 10, -4 }, { 9016, 10, -4 }, { 1205, 10, -4 }, { 12559, 10, -4 }, { -11488, 10, -4 }, { -1472, 10, -4 }, { 11221, 10, -4 }, { -12828, 10, -4 }, { 2618, 10, -4 }, { -6941, 10, -4 }, { -4316, 10, -4 }, { -15806, 10, -4 }, { 9242, 10, -4 }, { -13521, 10, -4 }, { 419, 10, -4 }, { 14766, 10, -4 }, { 22527, 10, -4 }, { -20604, 10, -4 }, { 20452, 10, -4 }, { -22739, 10, -4 }, { 12281, 10, -4 }, { -1663, 10, -3 }, { -25889, 10, -4 }, { 6332, 10, -4 }, { 1502, 10, -3 }, { 15187, 10, -4 }, { -21595, 10, -4 }, { 14527, 10, -4 }, { 17313, 10, -4 }, { 22243, 10, -4 } }, z { { -2644, 10, -4 }, { 8004, 10, -4 }, { 2797, 10, -4 }, { -12439, 10, -4 }, { 2472, 10, -4 }, { 1579, 10, -4 }, { 1641, 10, -4 }, { -972, 10, -4 }, { -142, 10, -4 }, { -8, 10, -3 }, { 4309, 10, -4 }, { 1545, 10, -4 }, { 3726, 10, -4 }, { 236, 10, -4 }, { -3478, 10, -4 }, { -4097, 10, -4 }, { -534, 10, -3 }, { 2885, 10, -4 }, { 2197, 10, -4 }, { 2489, 10, -4 }, { -758, 10, -4 }, { -674, 10, -4 }, { 8085, 10, -4 }, { -2484, 10, -4 }, { 897, 10, -4 }, { -48, 10, -2 }, { 581, 10, -3 }, { -12242, 10, -4 }, { -6489, 10, -4 }, { 9768, 10, -4 }, { -7111, 10, -4 }, { 6407, 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 "0431D43400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 638207, 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 { 20307, 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 { "10354089 29 7853575708382287002", "10968037 39 18343866636227243943", "11315181 36 17346884476415693490", "11858739 19 17560807602231650278", "12107183 9 17692818086028892434", "12236239 1 18272932739189489934", "12596602 18 11818986383661596404", "12916748 109 14345792725982470758", "13073987 5 15936682667021401465", "13288520 33 10159697993649708403", "13533116 47 17988360356229074874", "13668630 136 16917069987886688247", "13964095 4 18343587325903527020", "14123238 8 8574714606671971515", "1420 363 10663821892672184492", "14251718 22 18409166636264788870", "14251764 18 18408319999663830763", "14251764 46 17022902367522345731", "14848160 23 12175614084354016021", "15048467 5 18334295370528051316", "15183329 4 18342453721268434489", "15242439 84 18273213114248300082", "15716309 27 8286200548020101273", "17834072 33 18342174501059883510", "17834072 8 18343582945031493462", "17834076 25 16515401876263764450", "17844677 252 18337116781963448857", "18222031 100 15052013464050710730", "200 152 17846778516026169595", "20281389 69 17822287972528065213", "20621476 66 18411985724355208689", "20645477 56 18040429993368789495", "20645477 70 18340206293594904182", "21709351 56 18337385054047174702", "220451 1 18040433295898252274", "23402539 116 17704069603501554733", "23402655 69 18411980273693368518", "23536379 177 18409448081013107315", "23559900 14 18201994477826627664", "29717793 49 17632583738673092716", "300161 21 18341890796668176642", "3545911 37 18409167722754143859", "4072396 5 18334846222434351970", "4073 2 18041284365317046618", "4214541 1 18410855490657338411", "4463277 17 18412265051700266464", "5104073 3 18334289920008766747", "542803 24 17385723612265088854", "59755656 215 18202289065422901934", "59755656 520 16805603681006650011", "8272917 22 18340487768376416670" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34695, 10, -2 }, { 1636, 10, -2 }, { 148, 10, -2 }, { 76, 10, -2 }, { 1, 10, -1 }, { 9, 10, -2 }, { 6, 10, -2 }, { -461, 10, -2 }, { 206, 10, -2 }, { -56, 10, -2 }, { 1, 10, -2 }, { -41, 10, -2 }, { -8, 10, -2 }, { -21, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 717632, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1984, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 24, 5, 39, 25, 42, 33, 36, 4, 30, 9, 23, 41, 40, 22, 29, 15, 21, 18, 3, 37, 11, 32, 10, 19, 14, 34, 16, 26, 35, 31, 38, 28, 13, 6, 2, 8, 27, 7, 12, 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 { "26", "1 -0.36", "10 -0.15", "11 -0.18", "12 -0.14", "13 0.54", "14 -0.14", "15 0.28", "16 -0.14", "17 0.71", "18 0.28", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.43", "4 -0.57", "5 0.03", "6 -0.15", "7 -0.15", "8 0.08", "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 { 6, 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 1 acceptor", "1 2 acceptor", "1 4 acceptor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }