PC-Compounds ::= { { id { id cid 20755 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 9, 22, 9, 4, 5, 6, 7, 5, 8, 13, 9, 14, 15, 16, 17, 18, 19, 20, 10, 21, 11, 12, 23, 24, 25, 26, 27, 28 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 8, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 9, bottom 4, below 14, 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, 24, 25, 26, 27, 28 }, conformers { { x { { 19389, 10, -4 }, { 20874, 10, -4 }, { 6969, 10, -4 }, { -498, 10, -4 }, { 1411, 10, -3 }, { 9064, 10, -4 }, { 5307, 10, -4 }, { -9791, 10, -4 }, { 18437, 10, -4 }, { -22766, 10, -4 }, { -3092, 10, -3 }, { -30176, 10, -4 }, { -3424, 10, -4 }, { 20665, 10, -4 }, { 10779, 10, -4 }, { 315, 10, -4 }, { 1777, 10, -3 }, { -193, 10, -3 }, { 1545, 10, -4 }, { 14768, 10, -4 }, { -5865, 10, -4 }, { 22252, 10, -4 }, { -34776, 10, -4 }, { -39406, 10, -4 }, { -25103, 10, -4 }, { -38695, 10, -4 }, { -33937, 10, -4 }, { -23931, 10, -4 } }, y { { -20453, 10, -4 }, { -10735, 10, -4 }, { 1311, 10, -3 }, { 4333, 10, -4 }, { 2172, 10, -4 }, { 27269, 10, -4 }, { 11462, 10, -4 }, { -5849, 10, -4 }, { -10029, 10, -4 }, { -4269, 10, -4 }, { -15748, 10, -4 }, { 8739, 10, -4 }, { 8375, 10, -4 }, { 5182, 10, -4 }, { 28198, 10, -4 }, { 3337, 10, -3 }, { 31548, 10, -4 }, { 18811, 10, -4 }, { 1728, 10, -4 }, { 13416, 10, -4 }, { -15936, 10, -4 }, { -2868, 10, -3 }, { -13387, 10, -4 }, { -17726, 10, -4 }, { -24991, 10, -4 }, { 758, 10, -3 }, { 11912, 10, -4 }, { 16825, 10, -4 } }, z { { -8361, 10, -4 }, { 12205, 10, -4 }, { 585, 10, -4 }, { -8868, 10, -4 }, { -6801, 10, -4 }, { -3619, 10, -4 }, { 15326, 10, -4 }, { -3613, 10, -4 }, { 251, 10, -4 }, { -365, 10, -4 }, { 4904, 10, -4 }, { -1645, 10, -4 }, { -18509, 10, -4 }, { -14927, 10, -4 }, { -14403, 10, -4 }, { -1128, 10, -4 }, { 1468, 10, -4 }, { 19064, 10, -4 }, { 18597, 10, -4 }, { 20501, 10, -4 }, { -2564, 10, -4 }, { -385, 10, -3 }, { 14877, 10, -4 }, { -1726, 10, -4 }, { 5704, 10, -4 }, { -8425, 10, -4 }, { 8137, 10, -4 }, { -5553, 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 "0000511300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 275261, 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 { 25428, 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 { "10130415 120 18262799545353872973", "10922049 32 17685784914078994172", "12423570 1 13018065854770114492", "12932764 1 17916590993720580903", "14128692 85 18260841362241881342", "14648413 74 18335421304968991461", "14817 1 15228582751832827112", "16945 1 18339929340869992629", "17841504 4 18408604794507713067", "17990270 104 18410578404831437679", "19973954 147 18410295856550655445", "20511035 2 18202558484547868141", "20645477 70 18265894842860125343", "20653091 64 18411143575208851225", "20711983 138 18055918679892729238", "20711985 344 17834678197304732158", "20871998 22 18339645538221733830", "21524375 3 17618223248572074381", "23552423 10 18263648527418346989", "2748010 2 18341326682725727878", "305870 269 18123178271570090536", "5084963 1 17626957726172470733", "528862 383 18266453402628326526", "7364860 26 18339647866004207589", "74978 22 18335420166986956021", "81228 2 17908422459338607592" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23522, 10, -2 }, { 39, 10, -1 }, { 227, 10, -2 }, { 11, 10, -1 }, { 376, 10, -2 }, { 5, 10, -1 }, { -32, 10, -2 }, { -127, 10, -2 }, { -29, 10, -2 }, { -113, 10, -2 }, { 13, 10, -2 }, { -4, 10, -1 }, { 3, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 470881, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1411, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 4, 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 { "16", "1 -0.65", "10 -0.28", "11 0.14", "12 0.14", "13 0.1", "14 0.1", "2 -0.57", "21 0.15", "22 0.5", "3 -0.19", "4 -0.06", "5 -0.1", "6 0.09", "7 0.09", "8 -0.19", "9 0.72" } }, { 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 { 26, 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 { "5", "1 1 acceptor", "1 2 acceptor", "3 1 2 9 anion", "3 10 11 12 hydrophobe", "3 3 6 7 hydrophobe" } } }, count { heavy-atom 12, 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 } } }