PC-Compound ::= { id { id cid 1239988 }, 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 }, element { s, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 15, 17, 11, 24, 12, 25, 16, 26, 14, 16, 8, 14, 29, 9, 10, 13, 16, 11, 27, 12, 13, 28, 15, 30, 31, 19, 20, 21, 22, 23, 21, 32, 22, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, 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, 44, 45, 46, 47 }, conformers { { x { { -3775, 10, -3 }, { 31558, 10, -4 }, { 442, 10, -2 }, { 19358, 10, -4 }, { -8184, 10, -4 }, { -2543, 10, -4 }, { -3202, 10, -4 }, { 8736, 10, -4 }, { 1508, 10, -3 }, { 14304, 10, -4 }, { 26218, 10, -4 }, { 32561, 10, -4 }, { 26993, 10, -4 }, { -10774, 10, -4 }, { -23164, 10, -4 }, { 9528, 10, -4 }, { -36154, 10, -4 }, { -33687, 10, -4 }, { -35052, 10, -4 }, { -36032, 10, -4 }, { -33815, 10, -4 }, { -34795, 10, -4 }, { -3236, 10, -3 }, { 27499, 10, -4 }, { 56333, 10, -4 }, { 15145, 10, -4 }, { 9995, 10, -4 }, { 32063, 10, -4 }, { -6803, 10, -4 }, { -23835, 10, -4 }, { -22701, 10, -4 }, { -35126, 10, -4 }, { -3695, 10, -3 }, { -32971, 10, -4 }, { -34729, 10, -4 }, { -27129, 10, -4 }, { -26569, 10, -4 }, { -42259, 10, -4 }, { 32645, 10, -4 }, { 30259, 10, -4 }, { 16701, 10, -4 }, { 57241, 10, -4 }, { 56764, 10, -4 }, { 64698, 10, -4 }, { 9918, 10, -4 }, { 8717, 10, -4 }, { 24046, 10, -4 } }, y { { 10833, 10, -4 }, { 27094, 10, -4 }, { 5177, 10, -4 }, { -33761, 10, -4 }, { 20588, 10, -4 }, { -26754, 10, -4 }, { -1327, 10, -4 }, { 168, 10, -4 }, { -10833, 10, -4 }, { 12893, 10, -4 }, { 14617, 10, -4 }, { 3617, 10, -4 }, { -9108, 10, -4 }, { 8596, 10, -4 }, { 3055, 10, -4 }, { -24261, 10, -4 }, { 5991, 10, -4 }, { -1531, 10, -4 }, { 15755, 10, -4 }, { -75, 10, -2 }, { 11984, 10, -4 }, { -11273, 10, -4 }, { -5566, 10, -4 }, { 34841, 10, -4 }, { 4107, 10, -4 }, { -47402, 10, -4 }, { 21881, 10, -4 }, { -17486, 10, -4 }, { -10811, 10, -4 }, { -783, 10, -3 }, { 5582, 10, -4 }, { 26329, 10, -4 }, { -15255, 10, -4 }, { 19667, 10, -4 }, { -21833, 10, -4 }, { -15144, 10, -4 }, { 1804, 10, -4 }, { -6515, 10, -4 }, { 44479, 10, -4 }, { 29819, 10, -4 }, { 3662, 10, -3 }, { -5854, 10, -4 }, { 11764, 10, -4 }, { 5647, 10, -4 }, { -49004, 10, -4 }, { -50033, 10, -4 }, { -53743, 10, -4 } }, z { { 20792, 10, -4 }, { -1531, 10, -4 }, { -13025, 10, -4 }, { 3243, 10, -4 }, { 22069, 10, -4 }, { 4321, 10, -4 }, { 15088, 10, -4 }, { 7976, 10, -4 }, { 2206, 10, -4 }, { 6698, 10, -4 }, { -348, 10, -4 }, { -612, 10, -3 }, { -4842, 10, -4 }, { 21444, 10, -4 }, { 28148, 10, -4 }, { 3363, 10, -4 }, { 3627, 10, -4 }, { -23035, 10, -4 }, { -6212, 10, -4 }, { 257, 10, -4 }, { -19583, 10, -4 }, { -13114, 10, -4 }, { -3733, 10, -3 }, { -12797, 10, -4 }, { -5606, 10, -4 }, { 4309, 10, -4 }, { 10866, 10, -4 }, { -957, 10, -3 }, { 15681, 10, -4 }, { 2738, 10, -3 }, { 38788, 10, -4 }, { -3696, 10, -4 }, { 7816, 10, -4 }, { -27223, 10, -4 }, { -15679, 10, -4 }, { -38258, 10, -4 }, { -42999, 10, -4 }, { -419, 10, -2 }, { -1236, 10, -3 }, { -22123, 10, -4 }, { -12537, 10, -4 }, { -1159, 10, -4 }, { 2204, 10, -4 }, { -12478, 10, -4 }, { 13786, 10, -4 }, { -4143, 10, -4 }, { 4077, 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 "0012EBB400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 995532, 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 { 35527, 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 { "11578080 2 16518530974772083542", "11582403 64 17170647099068281721", "11725454 13 17385719222766249610", "12035759 4 18202285758218942898", "121448 382 18201439237249636986", "12156800 1 15812231523028257573", "12788726 201 17273700841212159081", "13009979 54 17629746895273156991", "13911987 19 18189639253054908220", "13947920 24 17541366277931121349", "14114206 34 17703495654437854765", "14251764 3 17676494981279310416", "15003188 105 16837071798599618335", "15420108 30 17266396682595018216", "16752209 62 16629678419586519217", "17349148 13 18343864429194335392", "19319366 153 18272664436967140923", "20600515 1 15839551780043670931", "21315764 21 18049412900330624845", "21634736 98 17704070732824876249", "23402539 116 18059586780117337656", "23557571 272 16733850673675811025", "238 59 18260817190134225837", "574716 61 18201726093751946950", "6287921 2 18042139759545815941", "633830 44 18272103715753670492" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50459, 10, -2 }, { 89, 10, -1 }, { 374, 10, -2 }, { 278, 10, -2 }, { 295, 10, -2 }, { 365, 10, -2 }, { 84, 10, -2 }, { -311, 10, -2 }, { 415, 10, -2 }, { 401, 10, -2 }, { -22, 10, -2 }, { -44, 10, -1 }, { -69, 10, -2 }, { -174, 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 { 1048208, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2897, 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 { 2, 55, 71, 30, 36, 37, 42, 60, 29, 68, 78, 31, 59, 8, 20, 96, 86, 77, 83, 67, 44, 61, 80, 84, 76, 82, 14, 98, 81, 74, 51, 32, 94, 54, 58, 57, 85, 65, 95, 26, 46, 12, 50, 41, 21, 89, 92, 28, 43, 18, 62, 99, 34, 1, 47, 87, 53, 48, 7, 40, 93, 15, 79, 97, 49, 24, 56, 63, 45, 6, 10, 33, 5, 73, 64, 75, 11, 69, 39, 25, 91, 35, 13, 38, 90, 3, 66, 52, 4, 72, 22, 70, 23, 27, 19, 17, 88, 16, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "33", "1 -0.33", "10 -0.15", "11 0.08", "12 0.08", "13 -0.15", "14 0.57", "15 0.29", "16 0.63", "17 0.1", "18 -0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.14", "24 0.28", "25 0.28", "26 0.28", "27 0.15", "28 0.15", "29 0.37", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.43", "5 -0.57", "6 -0.57", "7 -0.55", "8 0.12", "9 0.09" } }, { 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 { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 17 18 19 20 21 22 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 26, 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 } }