PC-Compounds ::= { { id { id cid 8273177 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 16, 18, 12, 41, 6, 7, 11, 17, 18, 24, 9, 10, 12, 25, 26, 13, 14, 15, 13, 27, 14, 28, 29, 30, 31, 32, 33, 34, 35, 19, 36, 17, 20, 21, 19, 24, 22, 37, 23, 38, 23, 39, 40 }, order { single, single, single, single, single, single, single, single, double, triple, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 15, ltop 8, lbottom 36, right 19, rtop 18, rbottom 24, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 3582, 10, -3 }, { -72247, 10, -4 }, { -53504, 10, -4 }, { 30827, 10, -4 }, { 2163, 10, -4 }, { -39447, 10, -4 }, { -61823, 10, -4 }, { -11802, 10, -4 }, { -31618, 10, -4 }, { -3337, 10, -3 }, { -59816, 10, -4 }, { -64379, 10, -4 }, { -17716, 10, -4 }, { -19466, 10, -4 }, { 2856, 10, -4 }, { 49298, 10, -4 }, { 44631, 10, -4 }, { 2523, 10, -3 }, { 11327, 10, -4 }, { 63013, 10, -4 }, { 54045, 10, -4 }, { 72117, 10, -4 }, { 67713, 10, -4 }, { 6147, 10, -4 }, { -71456, 10, -4 }, { -57573, 10, -4 }, { -35953, 10, -4 }, { -38896, 10, -4 }, { -55387, 10, -4 }, { -59048, 10, -4 }, { -70489, 10, -4 }, { -55261, 10, -4 }, { -69955, 10, -4 }, { -11724, 10, -4 }, { -14845, 10, -4 }, { 6778, 10, -4 }, { 66524, 10, -4 }, { 50713, 10, -4 }, { 82778, 10, -4 }, { 74941, 10, -4 }, { -73872, 10, -4 } }, y { { -15681, 10, -4 }, { 14593, 10, -4 }, { -113, 10, -3 }, { 9196, 10, -4 }, { -24001, 10, -4 }, { -109, 10, -4 }, { 8755, 10, -4 }, { 1899, 10, -4 }, { -6909, 10, -4 }, { 7702, 10, -4 }, { -12153, 10, -4 }, { 4648, 10, -4 }, { -59, 10, -2 }, { 8711, 10, -4 }, { 2963, 10, -4 }, { -5134, 10, -4 }, { 7826, 10, -4 }, { -2465, 10, -4 }, { -4923, 10, -4 }, { -8115, 10, -4 }, { 18153, 10, -4 }, { 2286, 10, -4 }, { 15256, 10, -4 }, { -15468, 10, -4 }, { 9662, 10, -4 }, { 1886, 10, -3 }, { -13002, 10, -4 }, { 13361, 10, -4 }, { -21763, 10, -4 }, { -10868, 10, -4 }, { -12786, 10, -4 }, { 3218, 10, -4 }, { -4783, 10, -4 }, { -11224, 10, -4 }, { 14862, 10, -4 }, { 10966, 10, -4 }, { -18218, 10, -4 }, { 2832, 10, -3 }, { 194, 10, -4 }, { 23217, 10, -4 }, { 11517, 10, -4 } }, z { { 3716, 10, -4 }, { 20148, 10, -4 }, { -7261, 10, -4 }, { -907, 10, -4 }, { 1705, 10, -3 }, { -6755, 10, -4 }, { -689, 10, -4 }, { -5761, 10, -4 }, { -16086, 10, -4 }, { 3077, 10, -4 }, { -14241, 10, -4 }, { 13713, 10, -4 }, { -15585, 10, -4 }, { 3577, 10, -4 }, { -5233, 10, -4 }, { 1615, 10, -4 }, { -774, 10, -4 }, { 133, 10, -3 }, { 1909, 10, -4 }, { 205, 10, -3 }, { -2796, 10, -4 }, { 17, 10, -4 }, { -2376, 10, -4 }, { 10265, 10, -4 }, { -5886, 10, -4 }, { -1264, 10, -4 }, { -2396, 10, -3 }, { 10481, 10, -4 }, { -11388, 10, -4 }, { -2509, 10, -3 }, { -11825, 10, -4 }, { 19553, 10, -4 }, { 14022, 10, -4 }, { -22925, 10, -4 }, { 11255, 10, -4 }, { -115, 10, -2 }, { 3913, 10, -4 }, { -4674, 10, -4 }, { 313, 10, -4 }, { -3935, 10, -4 }, { 29228, 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 "007E3D1900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 755553, 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 { 40668, 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 { "10 15 16515685581009263172", "10299344 5 18201718461552792423", "10595046 47 18342735208992812646", "106641 1 14346080854369860412", "11315181 36 18201435909509714925", "11646440 116 17748829618135996356", "11796584 16 16056874763084281606", "12091667 2 17967246491018713941", "12236239 1 18343579650807499285", "12516196 113 10737284645506806758", "12730499 353 17821445738695964034", "13533116 47 18336259060305419418", "13631057 29 18263638645226931519", "14251764 18 18060136549079507831", "14849402 71 18337115686436558837", "14856354 85 17703790358240547271", "15183329 4 16558755606756620905", "15419008 47 16515678952999377644", "1577012 14 18201999923665719580", "17093844 174 16343698842457743839", "18006028 8 11312058755499781322", "21033648 29 17458886220385695692", "21033650 10 17844274890239458904", "21236236 1 18041560363836142131", "21521721 280 18260832609309314480", "220451 1 18273210893750364015", "22224240 67 17749109997943174923", "23081809 10 18059848463599742911", "23522609 53 18129962159640198529", "23536379 177 17846495937527668086", "23559900 14 18264762332439139504", "23569943 247 18124317095846436418", "29717793 49 17846782910600510108", "3178227 256 17603592923598678384", "335352 9 18260830398498668934", "34797466 226 16199870678709884000", "3545911 37 17822007614791224190", "397830 11 16299242365578359141", "4073 2 18114744945061441474", "4258327 124 16879086298613050812", "4340502 62 17894914023026242506", "5265222 85 16701167750332114382", "5758199 1 18334859424045318858", "59682541 35 17458352978314638217", "59755656 520 18260260875874121926" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47695, 10, -2 }, { 2048, 10, -2 }, { 165, 10, -2 }, { 135, 10, -2 }, { 16, 10, -1 }, { 29, 10, -2 }, { 18, 10, -2 }, { -672, 10, -2 }, { 194, 10, -2 }, { -97, 10, -2 }, { 45, 10, -2 }, { 263, 10, -2 }, { 27, 10, -2 }, { -212, 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 { 1018857, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2659, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 27, 17, 6, 24, 15, 2, 22, 23, 21, 4, 25, 18, 28, 26, 3, 8, 12, 10, 7, 20, 13, 16, 19, 14, 5, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 -0.15", "11 0.37", "12 0.28", "13 -0.15", "14 -0.15", "15 -0.18", "16 0.04", "17 0.23", "18 0.33", "19 0.11", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.49", "27 0.15", "28 0.15", "3 -0.84", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.4", "5 -0.56", "6 0.1", "7 0.37", "8 0.03", "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 { 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 2 acceptor", "1 2 donor", "1 3 cation", "1 4 acceptor", "1 5 acceptor", "5 1 4 16 17 18 rings", "6 16 17 20 21 22 23 rings", "6 6 8 9 10 13 14 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }