PC-Compounds ::= { { id { id cid 866 }, 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 }, element { o, o, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9 }, aid2 { 10, 24, 10, 8, 20, 21, 9, 22, 23, 6, 7, 11, 12, 8, 13, 14, 9, 15, 16, 10, 17, 18, 19 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 6, bottom 10, below 17, 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 }, conformers { { x { { -22075, 10, -4 }, { -25375, 10, -4 }, { -18558, 10, -4 }, { 45392, 10, -4 }, { 7841, 10, -4 }, { -2456, 10, -4 }, { 22092, 10, -4 }, { -16938, 10, -4 }, { 31892, 10, -4 }, { -21815, 10, -4 }, { 787, 10, -3 }, { 4945, 10, -4 }, { 383, 10, -4 }, { -1914, 10, -4 }, { 22299, 10, -4 }, { 25101, 10, -4 }, { -23597, 10, -4 }, { 31815, 10, -4 }, { 28959, 10, -4 }, { -12906, 10, -4 }, { -15052, 10, -4 }, { 48339, 10, -4 }, { 51878, 10, -4 }, { -2534, 10, -3 } }, y { { 16185, 10, -4 }, { 6972, 10, -4 }, { -176, 10, -2 }, { 3714, 10, -4 }, { -2591, 10, -4 }, { -6468, 10, -4 }, { -1237, 10, -4 }, { -7206, 10, -4 }, { 2388, 10, -4 }, { 5844, 10, -4 }, { -1012, 10, -3 }, { 6921, 10, -4 }, { -16128, 10, -4 }, { 867, 10, -4 }, { 6466, 10, -4 }, { -10686, 10, -4 }, { -9665, 10, -4 }, { -533, 10, -3 }, { 11854, 10, -4 }, { -15447, 10, -4 }, { -26473, 10, -4 }, { -5131, 10, -4 }, { 5614, 10, -4 }, { 24441, 10, -4 } }, z { { -776, 10, -3 }, { 12682, 10, -4 }, { 5238, 10, -4 }, { 1142, 10, -4 }, { 754, 10, -4 }, { -9944, 10, -4 }, { -4668, 10, -4 }, { -4939, 10, -4 }, { 6489, 10, -4 }, { 1007, 10, -4 }, { 8722, 10, -4 }, { 5378, 10, -4 }, { -14319, 10, -4 }, { -18092, 10, -4 }, { -12478, 10, -4 }, { -9364, 10, -4 }, { -13289, 10, -4 }, { 14263, 10, -4 }, { 11153, 10, -4 }, { 13436, 10, -4 }, { 1647, 10, -4 }, { -2977, 10, -4 }, { 8771, 10, -4 }, { -3589, 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 "0000036200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 7402, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11127187 94 10735865158725924641", "124424 183 18131060512047966050", "12897270 3 11095876051636763406", "12932764 1 18187362125797530832", "13024252 1 16660358195325319863", "14390081 3 17632576037269106098", "20211469 26 15430322463920647035", "20645464 45 18343588421099166558", "20653085 51 15983996817091189515", "23402539 116 18341603871947965695", "23500284 214 18060147500613298457", "3248919 1 18334573572892838870" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18409, 10, -2 }, { 613, 10, -2 }, { 126, 10, -2 }, { 98, 10, -2 }, { 725, 10, -2 }, { 8, 10, -2 }, { -3, 10, -2 }, { -162, 10, -2 }, { -95, 10, -2 }, { -116, 10, -2 }, { -1, 10, -2 }, { -42, 10, -2 }, { -6, 10, -2 }, { 24, 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 { 338013, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1164, 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 "2012.02.08" }, value ivec { 1, 114, 64, 79, 55, 99, 30, 107, 105, 62, 94, 23, 90, 11, 85, 110, 86, 115, 18, 92, 84, 108, 78, 5, 81, 106, 4, 13, 98, 43, 6, 70, 95, 93, 48, 101, 80, 69, 32, 12, 112, 113, 96, 60, 82, 103, 88, 76, 38, 89, 61, 45, 28, 65, 104, 100, 15, 33, 10, 44, 26, 51, 83, 40, 52, 72, 27, 49, 97, 67, 111, 71, 16, 31, 66, 54, 2, 25, 3, 24, 36, 14, 29, 73, 53, 42, 9, 102, 59, 34, 21, 22, 47, 46, 91, 77, 7, 109, 37, 17, 63, 75, 58, 56, 74, 35, 50, 87, 57, 20, 39, 68, 19, 8, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.65", "10 0.66", "2 -0.57", "20 0.36", "21 0.36", "22 0.36", "23 0.36", "24 0.5", "3 -0.99", "4 -0.99", "8 0.33", "9 0.27" } }, { 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 { 5, 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 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "3 1 2 10 anion" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }