PC-Compounds ::= { { id { id cid 11689883 }, 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 }, element { f, o, o, o, n, n, n, n, n, 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, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 17, 16, 22, 16, 23, 10, 11, 14, 12, 13, 16, 19, 23, 43, 23, 24, 47, 26, 28, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 15, 38, 39, 17, 18, 19, 20, 40, 21, 21, 41, 42, 44, 45, 46, 25, 26, 27, 48, 49, 28, 50, 29, 51, 52, 53 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -2063, 10, -4 }, { -68942, 10, -4 }, { -81956, 10, -4 }, { 35771, 10, -4 }, { -38386, 10, -4 }, { -61266, 10, -4 }, { 20874, 10, -4 }, { 42678, 10, -4 }, { 7477, 10, -3 }, { -50382, 10, -4 }, { -36713, 10, -4 }, { -6287, 10, -3 }, { -48927, 10, -4 }, { -2652, 10, -3 }, { -14149, 10, -4 }, { -71581, 10, -4 }, { -2429, 10, -4 }, { -14654, 10, -4 }, { 9016, 10, -4 }, { 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10206, 10, -4 }, { 20437, 10, -4 }, { 15095, 10, -4 }, { -35305, 10, -4 }, { 3522, 10, -4 }, { -5482, 10, -4 }, { -11334, 10, -4 }, { -2665, 10, -4 }, { -14245, 10, -4 }, { -11083, 10, -4 }, { -14067, 10, -4 }, { 7109, 10, -4 }, { 23663, 10, -4 }, { -3028, 10, -4 }, { -8529, 10, -4 }, { 9358, 10, -4 }, { 15853, 10, -4 }, { -678, 10, -4 }, { -16944, 10, -4 }, { 26909, 10, -4 }, { 10484, 10, -4 }, { 25222, 10, -4 }, { 24276, 10, -4 }, { 15121, 10, -4 }, { 1511, 10, -4 }, { -31505, 10, -4 }, { -38719, 10, -4 }, { -43756, 10, -4 }, { -4787, 10, -4 }, { -13693, 10, -4 }, { 1889, 10, -4 }, { -18849, 10, -4 }, { -24806, 10, -4 }, { -11025, 10, -4 }, { -866, 10, -3 } }, z { { -20096, 10, -4 }, { 753, 10, -3 }, { -5922, 10, -4 }, { 1332, 10, -3 }, { -3622, 10, -4 }, { 1348, 10, -4 }, { -4636, 10, -4 }, { -694, 10, -3 }, { 10806, 10, -4 }, { -12045, 10, -4 }, { 1, 10, -1 }, { -4337, 10, -4 }, { 8959, 10, -4 }, { -10923, 10, -4 }, { -2357, 10, -4 }, { 459, 10, -4 }, { -7535, 10, -4 }, { 10621, 10, -4 }, { 427, 10, -4 }, { 18582, 10, -4 }, { 13486, 10, -4 }, { 7152, 10, -4 }, { 1801, 10, -4 }, { -4445, 10, -4 }, { -1427, 10, -3 }, { 7778, 10, -4 }, { -11531, 10, -4 }, { 1047, 10, -4 }, { 4342, 10, -4 }, { -21088, 10, -4 }, { -15257, 10, -4 }, { 7586, 10, -4 }, { -7566, 10, -4 }, { -10909, 10, -4 }, { 4013, 10, -4 }, { 18252, 10, -4 }, { 11718, 10, -4 }, { -14166, 10, -4 }, { -20012, 10, -4 }, { 14742, 10, -4 }, { 28738, 10, -4 }, { 20278, 10, -4 }, { -14224, 10, -4 }, { 11431, 10, -4 }, { -3126, 10, -4 }, { 13176, 10, -4 }, { -16228, 10, -4 }, { -24041, 10, -4 }, { 16105, 10, -4 }, { -19083, 10, -4 }, { 3472, 10, -4 }, { 14586, 10, -4 }, { -2431, 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 "00B25F9B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 779078, 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 { 4572, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 13830132784397843567", "10369192 42 8430320121885197515", "10674148 151 18334577915521818673", "11135609 99 18339363066654322783", "11181472 205 10447937174711334222", "11386260 185 15140972759953886430", "11763389 116 18409737244077373450", "12498461 61 18413389857377353491", "125118 31 10591751100664408450", "13540713 4 16198484013272811820", "13540713 5 14925603617101739205", "1361 4 18189050906717564722", "13668630 136 18411982450972541344", "13673619 4 18411698794332435601", "13782708 43 18339920532783423579", "14028597 1 14620519982627593062", "14068700 675 18260833704183784997", "14178184 131 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"2012.11.26" }, value fvec { { 54702, 10, -2 }, { 2923, 10, -2 }, { 249, 10, -2 }, { 14, 10, -1 }, { 2206, 10, -2 }, { 139, 10, -2 }, { 1, 10, -2 }, { 2802, 10, -2 }, { -34, 10, -2 }, { -545, 10, -2 }, { -71, 10, -2 }, { 45, 10, -2 }, { -38, 10, -2 }, { 228, 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 { 1157769, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3053, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 91, 94, 93, 88, 85, 38, 25, 64, 58, 13, 32, 100, 87, 67, 96, 72, 102, 73, 76, 77, 60, 80, 6, 52, 14, 10, 63, 92, 65, 57, 101, 7, 27, 79, 62, 84, 41, 103, 54, 81, 35, 59, 17, 66, 48, 20, 90, 61, 55, 95, 39, 40, 53, 98, 43, 42, 74, 15, 29, 78, 31, 89, 97, 36, 49, 56, 47, 37, 34, 99, 33, 70, 30, 24, 46, 2, 104, 69, 75, 82, 28, 9, 11, 18, 44, 21, 83, 22, 68, 71, 16, 8, 26, 86, 19, 3, 12, 50, 45, 5, 23, 4, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.19", "10 0.27", "11 0.27", "12 0.3", "13 0.3", "14 0.41", "15 -0.14", "16 0.78", "17 0.19", "18 -0.15", "19 0.12", "2 -0.43", "20 -0.15", "21 -0.15", "22 0.28", "23 0.69", "24 0.12", "25 -0.15", "26 0.16", "27 -0.15", "28 0.17", "29 0.14", "3 -0.57", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "47 0.37", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "6 -0.66", "7 -0.55", "8 -0.55", "9 -0.62" } }, { 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 { 92, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "1 8 donor", "1 9 acceptor", "6 15 17 18 19 20 21 rings", "6 5 6 10 11 12 13 rings", "6 9 24 25 26 27 28 rings" } } }, count { heavy-atom 29, 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 3 } } }