PC-Compounds ::= { { id { id cid 57288231 }, 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 }, element { o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9 }, aid2 { 5, 21, 7, 22, 8, 23, 5, 6, 7, 10, 8, 11, 9, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, order { 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 4, above 5, top 7, bottom 6, below 10, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 8, bottom 4, below 11, parity counterclockwise, 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 }, conformers { { x { { 9705, 10, -4 }, { -22145, 10, -4 }, { 31633, 10, -4 }, { -6172, 10, -4 }, { 8401, 10, -4 }, { -16585, 10, -4 }, { -9366, 10, -4 }, { 18862, 10, -4 }, { -14334, 10, -4 }, { -6988, 10, -4 }, { 10753, 10, -4 }, { -26592, 10, -4 }, { -16693, 10, -4 }, { -2113, 10, -4 }, { -9398, 10, -4 }, { 19523, 10, -4 }, { 16792, 10, -4 }, { -5291, 10, -4 }, { -22759, 10, -4 }, { -13515, 10, -4 }, { 8797, 10, -4 }, { -2358, 10, -3 }, { 38067, 10, -4 } }, y { { 5942, 10, -4 }, { -19242, 10, -4 }, { -733, 10, -4 }, { -818, 10, -4 }, { 332, 10, -3 }, { 9696, 10, -4 }, { -14613, 10, -4 }, { -7044, 10, -4 }, { 23493, 10, -4 }, { -1776, 10, -4 }, { 1273, 10, -3 }, { 6315, 10, -4 }, { 10559, 10, -4 }, { -22159, 10, -4 }, { -14177, 10, -4 }, { -15284, 10, -4 }, { -10965, 10, -4 }, { 28208, 10, -4 }, { 30053, 10, -4 }, { 22921, 10, -4 }, { -2471, 10, -4 }, { -27894, 10, -4 }, { -7505, 10, -4 } }, z { { 14086, 10, -4 }, { -1428, 10, -4 }, { -4426, 10, -4 }, { -3309, 10, -4 }, { 104, 10, -4 }, { 1129, 10, -4 }, { 2785, 10, -4 }, { -4006, 10, -4 }, { -4935, 10, -4 }, { -14225, 10, -4 }, { -4989, 10, -4 }, { -1824, 10, -4 }, { 1206, 10, -3 }, { -374, 10, -4 }, { 13725, 10, -4 }, { 3163, 10, -4 }, { -14011, 10, -4 }, { -983, 10, -4 }, { -2514, 10, -4 }, { -15834, 10, -4 }, { 18865, 10, -4 }, { 2773, 10, -4 }, { -7129, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036A262700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 146829, 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 { 35525, 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 { "1 1 17543350458300794789", "12716758 59 18268146466178652986", "137420 1 10543940421592383203", "16714656 1 18335427820138765973", "20653085 51 17898597301106164124", "20711978 78 16630251427688455696", "20711985 344 18336816563617674115", "21040471 1 18193265291641295977", "21930827 45 18341601573533482337", "23552423 10 18260832643542646806", "23552449 1 18410577300956127956", "241688 4 18338237184127510499", "29004967 10 17979069719313327803", "5084963 1 18200024024156587837" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 16761, 10, -2 }, { 326, 10, -2 }, { 205, 10, -2 }, { 85, 10, -2 }, { 226, 10, -2 }, { 24, 10, -2 }, { -22, 10, -2 }, { -33, 10, -2 }, { 58, 10, -2 }, { -194, 10, -2 }, { 19, 10, -2 }, { 18, 10, -2 }, { -15, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 302113, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1083, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 10, 53, 32, 48, 60, 37, 46, 51, 56, 30, 29, 62, 21, 57, 22, 52, 11, 17, 42, 50, 33, 38, 15, 7, 44, 19, 54, 40, 63, 12, 41, 6, 26, 8, 36, 59, 55, 4, 27, 14, 31, 47, 13, 5, 43, 39, 9, 58, 35, 34, 16, 20, 45, 24, 28, 61, 49, 25, 2, 18, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.68", "2 -0.68", "21 0.4", "22 0.4", "23 0.4", "3 -0.68", "5 0.28", "7 0.28", "8 0.28" } }, { 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 { 4, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 9 hydrophobe" } } }, count { heavy-atom 9, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }