PC-Compound ::= { id { id cid 6998013 }, 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 }, element { o, o, o, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 5, 12, 12, 13, 6, 12, 31, 8, 9, 10, 7, 13, 19, 11, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 14, 15, 32, 16, 33, 17, 34, 18, 35, 18, 36, 37 }, order { 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, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 13, below 19, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 22705, 10, -4 }, { 13538, 10, -4 }, { -1274, 10, -3 }, { 3778, 10, -4 }, { 33279, 10, -4 }, { -7526, 10, -4 }, { -20883, 10, -4 }, { 40743, 10, -4 }, { 42565, 10, -4 }, { 27222, 10, -4 }, { -23078, 10, -4 }, { 13335, 10, -4 }, { -5514, 10, -4 }, { -29377, 10, -4 }, { -18753, 10, -4 }, { -31405, 10, -4 }, { -20781, 10, -4 }, { -27107, 10, -4 }, { -7159, 10, -4 }, { -21511, 10, -4 }, { -2915, 10, -3 }, { 42584, 10, -4 }, { 50459, 10, -4 }, { 35625, 10, -4 }, { 37115, 10, -4 }, { 46554, 10, -4 }, { 50981, 10, -4 }, { 22421, 10, -4 }, { 34997, 10, -4 }, { 19696, 10, -4 }, { 492, 10, -3 }, { 278, 10, -3 }, { -32736, 10, -4 }, { -13835, 10, -4 }, { -36322, 10, -4 }, { -17433, 10, -4 }, { -28682, 10, -4 } }, y { { -432, 10, -4 }, { 3784, 10, -4 }, { 41984, 10, -4 }, { 11647, 10, -4 }, { -7736, 10, -4 }, { 18434, 10, -4 }, { 1341, 10, -3 }, { 1643, 10, -4 }, { -12714, 10, -4 }, { -19505, 10, -4 }, { -1307, 10, -4 }, { 4908, 10, -4 }, { 33149, 10, -4 }, { -5326, 10, -4 }, { -1054, 10, -3 }, { -18925, 10, -4 }, { -24141, 10, -4 }, { -28332, 10, -4 }, { 17202, 10, -4 }, { 1535, 10, -3 }, { 19155, 10, -4 }, { 11358, 10, -4 }, { -2641, 10, -4 }, { 3577, 10, -4 }, { -19054, 10, -4 }, { -4311, 10, -4 }, { -18454, 10, -4 }, { -16818, 10, -4 }, { -26786, 10, -4 }, { -24662, 10, -4 }, { 12026, 10, -4 }, { 35807, 10, -4 }, { 1926, 10, -4 }, { -7392, 10, -4 }, { -2219, 10, -3 }, { -31466, 10, -4 }, { -38921, 10, -4 } }, z { { 6704, 10, -4 }, { -13928, 10, -4 }, { -1945, 10, -4 }, { 5594, 10, -4 }, { 476, 10, -4 }, { -313, 10, -4 }, { 5184, 10, -4 }, { -9, 10, -1 }, { 1153, 10, -3 }, { -7159, 10, -4 }, { 2649, 10, -4 }, { -1716, 10, -4 }, { 2601, 10, -4 }, { -9025, 10, -4 }, { 12038, 10, -4 }, { -1137, 10, -3 }, { 9692, 10, -4 }, { -2013, 10, -4 }, { -11201, 10, -4 }, { 15983, 10, -4 }, { 793, 10, -4 }, { -4269, 10, -4 }, { -11743, 10, -4 }, { -1846, 10, -3 }, { 18619, 10, -4 }, { 17328, 10, -4 }, { 7515, 10, -4 }, { -16602, 10, -4 }, { -9762, 10, -4 }, { -1078, 10, -4 }, { 15682, 10, -4 }, { 9389, 10, -4 }, { -16381, 10, -4 }, { 21197, 10, -4 }, { -20487, 10, -4 }, { 16978, 10, -4 }, { -384, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "006AC7FD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 456386, 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 { 25371, 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 { "10616163 171 18340211799827243862", "12363563 72 18340204205939897159", "12500047 106 17979354162497366792", "12553582 1 18338808904193354802", "12788726 201 18336830788254160808", "13004483 165 18340474634350113859", "13931106 250 18266728100215469389", "14081887 123 18340472388446053098", "16752209 62 18119236282087605377", "18186145 218 12179838395032428518", "20442098 301 18338804394931374550", "20524608 308 18123754153611667048", "20645477 70 17689703586832648583", "20671657 53 18268142239862359395", "20832881 197 18262512706538380083", "21452121 199 18264763432029804160", "21665056 4 17905613202813326669", "21731516 1 18198078064700511159", "23114952 82 17755568696938476773", "23402539 116 18271796888064897261", "23557571 272 18129668487483511020", "23559900 14 18411407411377460480", "23598288 3 17826832232737596169", "23728640 28 18192994820492156451", "25 1 11747198144118247158", "257057 1 18339918328853686657", "314173 41 18266746968212782279", "5262128 65 18195529413927390587", "7364860 26 17834397096058910385", "81228 2 18339927021793784001", "9709674 26 18270401568943813574" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34784, 10, -2 }, { 684, 10, -2 }, { 384, 10, -2 }, { 116, 10, -2 }, { 631, 10, -2 }, { 367, 10, -2 }, { -3, 10, -2 }, { -496, 10, -2 }, { -45, 10, -2 }, { -287, 10, -2 }, { 8, 10, -2 }, { 7, 10, -2 }, { -45, 10, -2 }, { -4, 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 { 7083, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2009, 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, 18, 4, 23, 55, 40, 41, 12, 35, 27, 45, 47, 6, 16, 25, 54, 9, 28, 43, 10, 14, 39, 51, 20, 24, 57, 31, 36, 15, 19, 42, 33, 17, 32, 30, 3, 49, 56, 22, 8, 11, 34, 37, 50, 29, 44, 48, 26, 52, 21, 2, 53, 7, 46, 13, 5, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 -0.43", "11 -0.14", "12 0.78", "13 0.45", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "3 -0.57", "31 0.37", "32 0.06", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.73", "5 0.28", "6 0.36", "7 0.14" } }, { 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 { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "4 5 8 9 10 hydrophobe", "6 11 14 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 } }