PC-Compounds ::= { { id { id cid 5326969 }, 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 }, element { s, o, o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 13, 13, 13 }, aid2 { 9, 22, 10, 12, 14, 26, 14, 8, 12, 18, 10, 11, 19, 9, 10, 15, 16, 17, 14, 20, 21, 13, 23, 24, 25 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 10, below 15, parity clockwise, 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 }, conformers { { x { { -3164, 10, -4 }, { 3158, 10, -4 }, { -38094, 10, -4 }, { 29674, 10, -4 }, { 46911, 10, -4 }, { -20778, 10, -4 }, { 13172, 10, -4 }, { -9985, 10, -4 }, { -7965, 10, -4 }, { 2597, 10, -4 }, { 26214, 10, -4 }, { -33968, 10, -4 }, { -43158, 10, -4 }, { 35388, 10, -4 }, { -12607, 10, -4 }, { -312, 10, -4 }, { -17275, 10, -4 }, { -18572, 10, -4 }, { 11818, 10, -4 }, { 30663, 10, -4 }, { 25111, 10, -4 }, { 8776, 10, -4 }, { -53561, 10, -4 }, { -41218, 10, -4 }, { -41551, 10, -4 }, { 35833, 10, -4 } }, y { { 25346, 10, -4 }, { -11732, 10, -4 }, { -2902, 10, -4 }, { 10921, 10, -4 }, { -3817, 10, -4 }, { -166, 10, -3 }, { -5248, 10, -4 }, { 739, 10, -4 }, { 15641, 10, -4 }, { -6193, 10, -4 }, { -1081, 10, -3 }, { -3281, 10, -4 }, { -5909, 10, -4 }, { -1095, 10, -4 }, { -4177, 10, -4 }, { 17241, 10, -4 }, { 19974, 10, -4 }, { -201, 10, -3 }, { -638, 10, -4 }, { -13524, 10, -4 }, { -19692, 10, -4 }, { 19543, 10, -4 }, { -5316, 10, -4 }, { -15898, 10, -4 }, { 1541, 10, -4 }, { 17054, 10, -4 } }, z { { 6506, 10, -4 }, { 10846, 10, -4 }, { -11575, 10, -4 }, { 3138, 10, -4 }, { 3804, 10, -4 }, { 3942, 10, -4 }, { -9052, 10, -4 }, { -5299, 10, -4 }, { -8157, 10, -4 }, { -115, 10, -4 }, { -6304, 10, -4 }, { -13, 10, -4 }, { 11616, 10, -4 }, { 665, 10, -4 }, { -14763, 10, -4 }, { -1581, 10, -3 }, { -11974, 10, -4 }, { 13857, 10, -4 }, { -17995, 10, -4 }, { -15919, 10, -4 }, { -14, 10, -4 }, { 8404, 10, -4 }, { 8301, 10, -4 }, { 15618, 10, -4 }, { 19461, 10, -4 }, { 7684, 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 "0051487900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 21878, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35581, 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 { "10219947 1 18273497887986708431", "108231 29 18334019427448099585", "11132069 177 18340757243198034802", "12032990 46 18260835907686071687", "14252887 29 18270978876804165175", "14577589 140 9511167569153640276", "14943859 89 12679459785470228590", "15048467 5 17060624386567498547", "17844478 74 18201158763032097176", "200 152 18408878516831129750", "20711985 327 18201722881432978957", "21041028 32 18340782511071535857", "21061003 4 18408323311189162989", "23402539 116 18342166756991281838", "23532345 42 17822289132380192692", "23557571 272 18130797698271821996", "25610 137 18410859845311064956", "3250762 1 17409665259069560431", "537710 114 18336275642414682404", "57426455 19 18114186340860244274", "57812782 119 18259982652498332126", "81228 2 18121523266294562749" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25852, 10, -2 }, { 762, 10, -2 }, { 172, 10, -2 }, { 105, 10, -2 }, { 83, 10, -2 }, { 157, 10, -2 }, { 0, 10, 0 }, { -246, 10, -2 }, { 115, 10, -2 }, { 7, 10, -2 }, { 22, 10, -2 }, { -6, 10, -1 }, { -5, 10, -2 }, { 32, 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 { 487985, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1609, 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, 58, 27, 8, 11, 40, 20, 43, 39, 22, 31, 69, 66, 56, 52, 59, 34, 33, 13, 21, 49, 19, 23, 47, 29, 57, 38, 17, 44, 54, 6, 51, 26, 12, 9, 65, 7, 41, 37, 28, 24, 36, 55, 32, 16, 15, 61, 62, 5, 30, 3, 25, 60, 64, 46, 35, 2, 63, 67, 14, 53, 68, 42, 4, 45, 50, 10, 48, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.41", "10 0.57", "11 0.36", "12 0.57", "13 0.06", "14 0.66", "18 0.37", "19 0.37", "2 -0.57", "22 0.18", "26 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 -0.73", "7 -0.73", "8 0.36", "9 0.23" } }, { 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 { 7, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 4 5 14 anion" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }