PC-Compounds ::= { { id { id cid 19777735 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 15, 15, 16, 16, 17, 17, 17 }, aid2 { 12, 16, 13, 15, 14, 17, 12, 14, 7, 8, 12, 18, 9, 14, 19, 10, 20, 21, 11, 22, 23, 11, 24, 25, 26, 27, 15, 16, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, 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 } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 12, below 18, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 14, below 19, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 15, bottom 16, below 28, 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 }, conformers { { x { { 1848, 10, -3 }, { 5307, 10, -3 }, { -22827, 10, -4 }, { 7662, 10, -4 }, { -38839, 10, -4 }, { -4509, 10, -4 }, { -17039, 10, -4 }, { -5516, 10, -4 }, { -22487, 10, -4 }, { -10268, 10, -4 }, { -23455, 10, -4 }, { 7695, 10, -4 }, { 41672, 10, -4 }, { -27651, 10, -4 }, { 45134, 10, -4 }, { 30842, 10, -4 }, { -31963, 10, -4 }, { -282, 10, -3 }, { -14828, 10, -4 }, { 4173, 10, -4 }, { -12537, 10, -4 }, { -32349, 10, -4 }, { -15989, 10, -4 }, { -11491, 10, -4 }, { -266, 10, -3 }, { -26324, 10, -4 }, { -31367, 10, -4 }, { 43184, 10, -4 }, { 39147, 10, -4 }, { 49327, 10, -4 }, { 3313, 10, -3 }, { 29858, 10, -4 }, { -34839, 10, -4 }, { -26907, 10, -4 }, { -40782, 10, -4 } }, y { { 309, 10, -3 }, { 1241, 10, -4 }, { 21041, 10, -4 }, { -12258, 10, -4 }, { 463, 10, -3 }, { 13, 10, -4 }, { -878, 10, -4 }, { -8253, 10, -4 }, { -15106, 10, -4 }, { -22535, 10, -4 }, { -22759, 10, -4 }, { -395, 10, -3 }, { 8647, 10, -4 }, { 8299, 10, -4 }, { 7614, 10, -4 }, { 283, 10, -4 }, { 30881, 10, -4 }, { 10453, 10, -4 }, { 2836, 10, -4 }, { -8558, 10, -4 }, { -3339, 10, -4 }, { -1498, 10, -3 }, { -20752, 10, -4 }, { -277, 10, -2 }, { -28084, 10, -4 }, { -33142, 10, -4 }, { -18517, 10, -4 }, { 18101, 10, -4 }, { 1258, 10, -4 }, { 16314, 10, -4 }, { -10389, 10, -4 }, { 2591, 10, -4 }, { 28534, 10, -4 }, { 40573, 10, -4 }, { 31447, 10, -4 } }, z { { -1654, 10, -4 }, { 2029, 10, -4 }, { -1234, 10, -4 }, { -15112, 10, -4 }, { 1586, 10, -4 }, { 1726, 10, -4 }, { -7107, 10, -4 }, { 1459, 10, -3 }, { -8682, 10, -4 }, { 12097, 10, -4 }, { 4488, 10, -4 }, { -6129, 10, -4 }, { -2399, 10, -4 }, { -1742, 10, -4 }, { 12122, 10, -4 }, { -8295, 10, -4 }, { 3716, 10, -4 }, { 468, 10, -3 }, { -17216, 10, -4 }, { 19722, 10, -4 }, { 21446, 10, -4 }, { -1349, 10, -3 }, { -15474, 10, -4 }, { 21686, 10, -4 }, { 6479, 10, -4 }, { 2456, 10, -4 }, { 10774, 10, -4 }, { -7416, 10, -4 }, { 18517, 10, -4 }, { 17007, 10, -4 }, { -7204, 10, -4 }, { -18964, 10, -4 }, { 1401, 10, -3 }, { 3609, 10, -4 }, { -2734, 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 "012DC8C700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 251334, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10291535 26 17561368353051280600", "11315181 36 17895470449435732088", "12173636 292 18410292484647861495", "122479 349 18411985728254446228", "12532896 13 18264215716509842023", "12633257 1 17676477351124297408", "13024252 1 17894912987970772495", "13583140 156 18059852909318330802", "14178342 30 18187090559184297634", "14251764 38 18271517715070221848", "15279308 16 18343871008519892766", "15534591 1 18338232670264549121", "16945 1 18264230087681528135", "1741750 31 18341052908720493089", "18186145 218 18118129069282488700", "19489759 90 18341041987072080224", "20645477 56 18343026574968177437", "20645477 70 16701750350119526790", "20871999 31 12247673834318106393", "212916 134 18337378366872843512", "21339142 149 18335701675885782411", "21524375 3 18335984151758658805", "22926399 37 16128657461444376506", "2306618 200 17846504776164298346", "23402539 116 18336539512678909135", "23419403 2 14977678909895945223", "23557571 272 18270419276692769230", "23559900 14 17897438626451507124", "27216 239 18272649086215999796", "305870 269 18043531603685013169", "5706482 22 18113900446678684107", "573450 72 18187634834804123338", "90127 26 18270686480427006872" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32051, 10, -2 }, { 818, 10, -2 }, { 247, 10, -2 }, { 12, 10, -1 }, { 1192, 10, -2 }, { 92, 10, -2 }, { 11, 10, -2 }, { 376, 10, -2 }, { 96, 10, -2 }, { -37, 10, -1 }, { 6, 10, -1 }, { 29, 10, -2 }, { -43, 10, -2 }, { 16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 648676, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1854, 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, 364, 377, 106, 180, 141, 430, 161, 520, 451, 238, 7, 73, 534, 38, 41, 416, 88, 43, 50, 237, 427, 60, 484, 56, 75, 475, 556, 81, 453, 2, 74, 491, 118, 46, 260, 371, 466, 139, 16, 39, 11, 388, 278, 49, 360, 15, 340, 10, 172, 25, 294, 309, 70, 8, 290, 215, 98, 202, 9, 334, 225, 17, 550, 23, 108, 66, 102, 89, 169, 528, 20, 268, 217, 301, 306, 136, 13, 339, 165, 509, 305, 297, 207, 193, 235, 122, 33, 143, 97, 559, 187, 176, 62, 19, 179, 317, 211, 571, 288, 113, 356, 341, 92, 5, 553, 228, 45, 71, 478, 109, 37, 479, 203, 115, 399, 489, 239, 423, 18, 174 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.43", "12 0.66", "13 -0.05", "14 0.66", "15 -0.05", "16 0.38", "17 0.28", "2 -0.3", "28 0.1", "29 0.1", "3 -0.43", "30 0.1", "4 -0.57", "5 -0.57", "6 0.06", "7 0.06" } }, { 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 { 78, 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 { "4", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 17, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }