PC-Compounds ::= { { id { id cid 32322 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17 }, aid2 { 12, 16, 13, 18, 16, 18, 7, 16, 26, 18, 39, 40, 8, 9, 19, 9, 20, 21, 22, 23, 11, 12, 13, 14, 15, 24, 25, 27, 28, 29, 30, 31, 32, 33, 17, 34, 35, 36, 37, 38 }, order { single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 13, below 14, parity any, type tetrahedral } }, 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 }, conformers { { x { { -6667, 10, -4 }, { 25926, 10, -4 }, { -20502, 10, -4 }, { 34489, 10, -4 }, { -26926, 10, -4 }, { 34718, 10, -4 }, { -3988, 10, -3 }, { -51757, 10, -4 }, { -50879, 10, -4 }, { 15807, 10, -4 }, { 12386, 10, -4 }, { 3192, 10, -4 }, { 22533, 10, -4 }, { 25898, 10, -4 }, { 5691, 10, -4 }, { -18261, 10, -4 }, { 2306, 10, -4 }, { 31926, 10, -4 }, { -39327, 10, -4 }, { -5047, 10, -3 }, { -58909, 10, -4 }, { -57453, 10, -4 }, { -49014, 10, -4 }, { 21609, 10, -4 }, { 586, 10, -3 }, { -24006, 10, -4 }, { 5894, 10, -4 }, { -111, 10, -3 }, { 31656, 10, -4 }, { 15737, 10, -4 }, { 2165, 10, -3 }, { 3495, 10, -3 }, { 28938, 10, -4 }, { -3576, 10, -4 }, { 12288, 10, -4 }, { -2434, 10, -4 }, { -4615, 10, -4 }, { 11328, 10, -4 }, { 39183, 10, -4 }, { 32399, 10, -4 } }, y { { -1105, 10, -4 }, { 11662, 10, -4 }, { 4891, 10, -4 }, { 22444, 10, -4 }, { 7632, 10, -4 }, { 32323, 10, -4 }, { 13229, 10, -4 }, { 4447, 10, -4 }, { 1223, 10, -3 }, { -1081, 10, -3 }, { -22641, 10, -4 }, { -5353, 10, -4 }, { 457, 10, -4 }, { -15247, 10, -4 }, { -3475, 10, -3 }, { 3909, 10, -4 }, { -45454, 10, -4 }, { 22136, 10, -4 }, { 22552, 10, -4 }, { -6294, 10, -4 }, { 7739, 10, -4 }, { 20755, 10, -4 }, { 6701, 10, -4 }, { -26022, 10, -4 }, { -18975, 10, -4 }, { 6412, 10, -4 }, { 3155, 10, -4 }, { -13023, 10, -4 }, { -3403, 10, -4 }, { 3745, 10, -4 }, { -2288, 10, -3 }, { -19423, 10, -4 }, { -6891, 10, -4 }, { -31788, 10, -4 }, { -3913, 10, -3 }, { -5403, 10, -3 }, { -41593, 10, -4 }, { -48999, 10, -4 }, { 40888, 10, -4 }, { 31595, 10, -4 } }, z { { 655, 10, -4 }, { 2608, 10, -4 }, { 18, 10, -1 }, { -15842, 10, -4 }, { -4098, 10, -4 }, { 492, 10, -3 }, { -1565, 10, -4 }, { 1074, 10, -4 }, { -11725, 10, -4 }, { 2847, 10, -4 }, { -6691, 10, -4 }, { 9962, 10, -4 }, { -5446, 10, -4 }, { 13626, 10, -4 }, { -84, 10, -4 }, { 5977, 10, -4 }, { -10368, 10, -4 }, { -3852, 10, -4 }, { 3971, 10, -4 }, { 527, 10, -4 }, { 851, 10, -3 }, { -12908, 10, -4 }, { -20851, 10, -4 }, { -11607, 10, -4 }, { -14726, 10, -4 }, { -13751, 10, -4 }, { 16351, 10, -4 }, { 16512, 10, -4 }, { -1018, 10, -3 }, { -13411, 10, -4 }, { 20227, 10, -4 }, { 9078, 10, -4 }, { 2003, 10, -3 }, { 4926, 10, -4 }, { 7474, 10, -4 }, { -5489, 10, -4 }, { -1792, 10, -3 }, { -15453, 10, -4 }, { 1823, 10, -4 }, { 14769, 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 "00007E4200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 328787, 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 { 30447, 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 { "12730499 353 18336558165753387641", "13134695 92 17897717678961349754", "13836976 161 18340762654804418175", "13899415 180 17615958920454922327", "13955234 65 18338802200203158179", "15842332 3 17630058053031893497", "17134986 127 18409453621958639164", "17539 30 17622443165946868694", "17980427 26 17168128075475421986", "20645477 70 18335702685519491267", "21054139 6 18129642176255432271", "21304303 282 17910084126677896494", "21524375 3 18262524800807219192", "22096605 113 18408887317477763937", "2255824 54 18270121188782979591", "23557571 272 17314255339833583531", "23558518 356 17901380410202771754", "23559900 14 18267579114021117843", "23598291 2 17629218021262480521", "3057174 1 18341063981178097854", "3060560 45 18339646638002452270", "43658 37 18338514256589188880", "495365 180 18408599253720605665", "58051976 378 18341044113012631695", "59755656 520 18265607861603193380", "6025842 7 18411696548507080031", "81228 2 17329727920815245082", "81539 233 18334859424114059389" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33699, 10, -2 }, { 852, 10, -2 }, { 441, 10, -2 }, { 126, 10, -2 }, { 1379, 10, -2 }, { 38, 10, -1 }, { 12, 10, -2 }, { -71, 10, -1 }, { -159, 10, -2 }, { -577, 10, -2 }, { -165, 10, -2 }, { -16, 10, -2 }, { -1, 10, -2 }, { -34, 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 { 653996, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 203, 10, 0 } } } } }, 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, 51, 102, 144, 111, 11, 106, 42, 26, 72, 142, 57, 125, 82, 60, 99, 146, 135, 92, 133, 43, 79, 69, 77, 68, 37, 54, 108, 80, 121, 134, 19, 36, 129, 29, 93, 85, 49, 25, 67, 112, 132, 70, 113, 145, 110, 20, 127, 74, 7, 141, 137, 96, 95, 94, 24, 61, 64, 12, 138, 73, 114, 8, 88, 124, 109, 2, 97, 75, 100, 17, 143, 30, 53, 122, 9, 140, 117, 35, 44, 71, 86, 139, 59, 119, 38, 58, 16, 81, 33, 21, 63, 126, 32, 90, 130, 65, 27, 28, 116, 83, 56, 107, 15, 41, 66, 128, 136, 50, 78, 118, 52, 104, 5, 40, 98, 47, 48, 22, 103, 18, 55, 120, 31, 76, 89, 131, 101, 3, 115, 6, 45, 10, 91, 39, 34, 84, 13, 87, 14, 46, 105, 4, 62, 23, 123 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.43", "12 0.28", "13 0.28", "16 0.78", "18 0.78", "19 0.1", "2 -0.43", "20 0.1", "21 0.1", "22 0.1", "23 0.1", "26 0.37", "3 -0.57", "39 0.37", "4 -0.57", "40 0.37", "5 -0.58", "6 -0.8", "7 0.05", "8 -0.2", "9 -0.2" } }, { 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 { 106, 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 { "6", "1 14 hydrophobe", "1 17 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }