PC-Compounds ::= { { id { id cid 68137422 }, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, element { o, o, o, o, n, c, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 13, 21, 15, 22, 17, 23, 19, 24, 9, 18, 7, 9, 10, 8, 11, 14, 16, 12, 13, 25, 18, 26, 15, 27, 15, 17, 28, 20, 29, 19, 30, 20, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -24772, 10, -4 }, { -48307, 10, -4 }, { 38781, 10, -4 }, { 49984, 10, -4 }, { -23491, 10, -4 }, { -11714, 10, -4 }, { 468, 10, -4 }, { 13301, 10, -4 }, { -23615, 10, -4 }, { -12215, 10, -4 }, { 627, 10, -4 }, { -35713, 10, -4 }, { -24453, 10, -4 }, { 19998, 10, -4 }, { -36214, 10, -4 }, { 18929, 10, -4 }, { 32324, 10, -4 }, { -11524, 10, -4 }, { 37951, 10, -4 }, { 31254, 10, -4 }, { -25492, 10, -4 }, { -53489, 10, -4 }, { 32344, 10, -4 }, { 55037, 10, -4 }, { -3193, 10, -4 }, { 9855, 10, -4 }, { -45033, 10, -4 }, { 15161, 10, -4 }, { 13829, 10, -4 }, { -12023, 10, -4 }, { 35014, 10, -4 }, { -16688, 10, -4 }, { -34611, 10, -4 }, { -25728, 10, -4 }, { -63125, 10, -4 }, { -46728, 10, -4 }, { -5504, 10, -3 }, { 38864, 10, -4 }, { 31289, 10, -4 }, { 22815, 10, -4 }, { 64664, 10, -4 }, { 48523, 10, -4 }, { 57006, 10, -4 } }, y { { -2666, 10, -3 }, { -11886, 10, -4 }, { -3716, 10, -4 }, { -11924, 10, -4 }, { 28485, 10, -4 }, { 7483, 10, -4 }, { 14338, 10, -4 }, { 7522, 10, -4 }, { 15055, 10, -4 }, { -6526, 10, -4 }, { 28177, 10, -4 }, { 8239, 10, -4 }, { -13082, 10, -4 }, { 5099, 10, -4 }, { -5687, 10, -4 }, { 3413, 10, -4 }, { -1432, 10, -4 }, { 34719, 10, -4 }, { -5542, 10, -4 }, { -312, 10, -3 }, { -34009, 10, -4 }, { -13951, 10, -4 }, { 802, 10, -4 }, { -15796, 10, -4 }, { -12596, 10, -4 }, { 33832, 10, -4 }, { 13874, 10, -4 }, { 851, 10, -3 }, { 5226, 10, -4 }, { 45534, 10, -4 }, { -6025, 10, -4 }, { -32021, 10, -4 }, { -31467, 10, -4 }, { -44668, 10, -4 }, { -19042, 10, -4 }, { -20252, 10, -4 }, { -437, 10, -3 }, { -1851, 10, -4 }, { 11704, 10, -4 }, { -4344, 10, -4 }, { -20728, 10, -4 }, { -23138, 10, -4 }, { -7103, 10, -4 } }, z { { -987, 10, -4 }, { -1014, 10, -4 }, { -20615, 10, -4 }, { 3459, 10, -4 }, { 2896, 10, -4 }, { 1959, 10, -4 }, { 2973, 10, -4 }, { 3066, 10, -4 }, { 1957, 10, -4 }, { 967, 10, -4 }, { 3944, 10, -4 }, { 945, 10, -4 }, { -28, 10, -4 }, { -8927, 10, -4 }, { -41, 10, -4 }, { 1515, 10, -3 }, { -8839, 10, -4 }, { 3862, 10, -4 }, { 3245, 10, -4 }, { 15239, 10, -4 }, { 1122, 10, -3 }, { -14141, 10, -4 }, { -32515, 10, -4 }, { 16224, 10, -4 }, { 935, 10, -4 }, { 4746, 10, -4 }, { 929, 10, -4 }, { -18028, 10, -4 }, { 24583, 10, -4 }, { 4593, 10, -4 }, { 24987, 10, -4 }, { 17414, 10, -4 }, { 16716, 10, -4 }, { 8791, 10, -4 }, { -13258, 10, -4 }, { -20007, 10, -4 }, { -19202, 10, -4 }, { -40903, 10, -4 }, { -32647, 10, -4 }, { -34158, 10, -4 }, { 14517, 10, -4 }, { 21085, 10, -4 }, { 22591, 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 "040FB1CE00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1185951, 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 { 40639, 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 { "10319926 262 18055050109711202682", "11578080 2 17750209509534846580", "11582403 64 16115357575917701760", "11796584 16 17768822961961786118", "12236239 1 17749956557319273336", "12363563 72 18342739658478685007", "12553582 1 18338811099296059595", "12788726 201 18336559256152867289", "12892183 10 15123516895173951195", "13009979 54 18113624465234280850", "13140716 1 18340770450412582417", "13726171 33 18052292666844029900", "13862211 1 18412256268835316771", "14022347 108 18410860992478620897", "14115302 16 18040428927763336275", "14790565 3 17908998603959901601", "14863182 85 16243506184463138635", "16752209 62 18334285445132936969", "1813 80 18272656783187907837", "20403669 9 18272651272560127303", "20600515 1 18343021103232966865", "21728266 224 18336817581656629848", "23184049 29 18266738167745398785", "23402539 116 18270951380681693797", "23557571 272 18201722838657580736", "23559900 14 18265887132665575473", "3004659 81 17895184511292032690", "314173 41 18266184018290554731", "335352 9 18411411814003755981", "463206 1 18335974367676199723", "5104073 3 18272655696745636665", "574716 61 17096097990317948342", "602551 16 18341328886629409226", "7471813 234 17458909241484196636", "77492 1 17749964245426894504", "7970288 3 18339634633474446619", "81228 2 18343312444039518473" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46545, 10, -2 }, { 1012, 10, -2 }, { 319, 10, -2 }, { 177, 10, -2 }, { 293, 10, -2 }, { 81, 10, -2 }, { -156, 10, -2 }, { -715, 10, -2 }, { -111, 10, -2 }, { -337, 10, -2 }, { 111, 10, -2 }, { 274, 10, -2 }, { -41, 10, -2 }, { -97, 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 { 1018284, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2544, 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 { 3, 6, 8, 5, 7, 1, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "18 0.16", "19 0.08", "2 -0.36", "20 -0.15", "21 0.28", "22 0.28", "23 0.28", "24 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "4 -0.36", "5 -0.62", "9 0.31" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 5 6 7 9 11 18 rings", "6 6 9 10 12 13 15 rings", "6 8 14 16 17 19 20 rings" } } }, count { heavy-atom 24, 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 } } }