PC-Compounds ::= { { id { id cid 59026362 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, o, o, n, n, n, n, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 14, 25, 19, 26, 23, 29, 27, 30, 28, 31, 7, 10, 11, 16, 9, 15, 20, 12, 17, 13, 20, 14, 16, 15, 18, 21, 22, 32, 24, 33, 19, 34, 23, 35, 24, 36, 23, 37, 38, 27, 39, 40, 28, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, double, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 4804, 10, -3 }, { -34264, 10, -4 }, { -54952, 10, -4 }, { 57683, 10, -4 }, { -4363, 10, -3 }, { 8195, 10, -4 }, { 8854, 10, -4 }, { -23721, 10, -4 }, { -10931, 10, -4 }, { 18982, 10, -4 }, { -2818, 10, -4 }, { 27334, 10, -4 }, { -1584, 10, -3 }, { 39462, 10, -4 }, { -26264, 10, -4 }, { 2051, 10, -3 }, { 22048, 10, -4 }, { -18632, 10, -4 }, { -31728, 10, -4 }, { -827, 10, -4 }, { 42728, 10, -4 }, { -3928, 10, -3 }, { -42065, 10, -4 }, { 34155, 10, -4 }, { 6113, 10, -3 }, { -25432, 10, -4 }, { 66293, 10, -4 }, { -33132, 10, -4 }, { -6249, 10, -3 }, { 6193, 10, -3 }, { -5134, 10, -3 }, { 23563, 10, -4 }, { 15426, 10, -4 }, { -10549, 10, -4 }, { 897, 10, -3 }, { 52007, 10, -4 }, { -4748, 10, -3 }, { 36913, 10, -4 }, { 67698, 10, -4 }, { 6092, 10, -3 }, { -17218, 10, -4 }, { -21438, 10, -4 }, { 76468, 10, -4 }, { 66344, 10, -4 }, { -26436, 10, -4 }, { -37492, 10, -4 }, { -72398, 10, -4 }, { -63662, 10, -4 }, { -57666, 10, -4 }, { 55009, 10, -4 }, { 71976, 10, -4 }, { 6176, 10, -3 }, { -56045, 10, -4 }, { -45091, 10, -4 }, { -59197, 10, -4 } }, y { { -9527, 10, -4 }, { -1461, 10, -3 }, { 3288, 10, -4 }, { -22134, 10, -4 }, { -37509, 10, -4 }, { 9552, 10, -4 }, { -237, 10, -3 }, { 35015, 10, -4 }, { 38769, 10, -4 }, { 12367, 10, -4 }, { 17708, 10, -4 }, { 1307, 10, -4 }, { 13844, 10, -4 }, { 1101, 10, -4 }, { 22933, 10, -4 }, { -7356, 10, -4 }, { 2346, 10, -3 }, { 124, 10, -3 }, { -2362, 10, -4 }, { 30219, 10, -4 }, { 12129, 10, -4 }, { 19119, 10, -4 }, { 6594, 10, -4 }, { 23108, 10, -4 }, { -6877, 10, -4 }, { -25225, 10, -4 }, { -19191, 10, -4 }, { -3829, 10, -3 }, { -3114, 10, -4 }, { -3375, 10, -3 }, { -4944, 10, -3 }, { -17101, 10, -4 }, { 32, 10, -1 }, { -5516, 10, -4 }, { 33906, 10, -4 }, { 1223, 10, -3 }, { 26036, 10, -4 }, { 31524, 10, -4 }, { -4391, 10, -4 }, { 156, 10, -3 }, { -25716, 10, -4 }, { -2382, 10, -3 }, { -17408, 10, -4 }, { -27732, 10, -4 }, { -46597, 10, -4 }, { -39987, 10, -4 }, { -5471, 10, -4 }, { 3564, 10, -4 }, { -12428, 10, -4 }, { -35506, 10, -4 }, { -32308, 10, -4 }, { -42479, 10, -4 }, { -51177, 10, -4 }, { -57991, 10, -4 }, { -48298, 10, -4 } }, z { { -9025, 10, -4 }, { -10991, 10, -4 }, { -6083, 10, -4 }, { 14036, 10, -4 }, { 2143, 10, -4 }, { 4136, 10, -4 }, { 10293, 10, -4 }, { 10815, 10, -4 }, { 13915, 10, -4 }, { -381, 10, -3 }, { 6179, 10, -4 }, { -2694, 10, -4 }, { 3006, 10, -4 }, { -9781, 10, -4 }, { 5509, 10, -4 }, { 6114, 10, -4 }, { -1172, 10, -3 }, { -2547, 10, -4 }, { -5617, 10, -4 }, { 11596, 10, -4 }, { -17774, 10, -4 }, { 236, 10, -3 }, { -3159, 10, -4 }, { -18713, 10, -4 }, { -4087, 10, -4 }, { -74, 10, -2 }, { 3104, 10, -4 }, { -7425, 10, -4 }, { 4195, 10, -4 }, { 21027, 10, -4 }, { 2396, 10, -4 }, { 9656, 10, -4 }, { -12593, 10, -4 }, { -5118, 10, -4 }, { 14441, 10, -4 }, { -23443, 10, -4 }, { 4224, 10, -4 }, { -25019, 10, -4 }, { -1249, 10, -3 }, { 2933, 10, -4 }, { -1463, 10, -3 }, { 2729, 10, -4 }, { 6751, 10, -4 }, { -3768, 10, -4 }, { -4938, 10, -4 }, { -17338, 10, -4 }, { 217, 10, -4 }, { 12788, 10, -4 }, { 7314, 10, -4 }, { 29306, 10, -4 }, { 2512, 10, -3 }, { 14429, 10, -4 }, { -733, 10, -3 }, { 5147, 10, -4 }, { 9912, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0384ABBA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1295296, 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 { 50885, 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 { "10622 236 18334287678590433294", "12166972 35 18260549987898920244", "12236239 1 18335144142044708300", "12553582 1 18272645771187159877", "12788726 201 18271810064882377081", "13782708 43 15141834750809895304", "14251757 5 18412830196598364533", "15001296 14 18408601470561936462", "15250474 111 18408887300677819766", "15320294 125 18263922142241428942", "15420108 30 17544475254881662016", "15439362 3 17185594616557908845", "17349148 13 18262245404906189008", "17909252 39 18126856112526993770", "19319366 153 18259702320109984291", "23559900 14 18272081751149007265", "3004659 81 18408322176938066900", "3383291 50 18272089383981105999", "3882209 13 17052692660104498398", "439807 62 18263084482312276975", "5085150 59 18128807543518016479", "5104073 3 18059016197473930873", "6058803 2 18335720342273132868", "70251023 43 17906459080054464579" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58869, 10, -2 }, { 1508, 10, -2 }, { 536, 10, -2 }, { 145, 10, -2 }, { 1025, 10, -2 }, { 452, 10, -2 }, { -7, 10, -2 }, { 1509, 10, -2 }, { -58, 10, -2 }, { -501, 10, -2 }, { -159, 10, -2 }, { 19, 10, -1 }, { -17, 10, -2 }, { -415, 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 { 1275485, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3248, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 10, 16, 4, 6, 19, 8, 15, 23, 24, 12, 9, 25, 13, 11, 22, 20, 14, 5, 7, 21, 3, 18, 17, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.36", "10 -0.15", "11 -0.02", "14 0.08", "15 0.31", "16 0.14", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.16", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 0.28", "26 0.28", "27 0.28", "28 0.28", "29 0.28", "3 -0.36", "30 0.28", "31 0.28", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.56", "5 -0.56", "6 0.59", "7 -0.71", "8 -0.31", "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 { 1, 10, 1 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "5 6 7 10 12 16 rings", "6 10 12 14 17 21 24 rings", "6 13 15 18 19 22 23 rings", "6 8 9 11 13 15 20 rings" } } }, count { heavy-atom 31, 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 } } }