PC-Compounds ::= { { id { id cid 8141 }, 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 }, element { 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 2, 3, 10, 11, 4, 12, 13, 5, 14, 15, 6, 16, 17, 7, 18, 19, 8, 20, 21, 9, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 54, 10, -4 }, { -12542, 10, -4 }, { 12725, 10, -4 }, { -25204, 10, -4 }, { 2531, 10, -3 }, { -38112, 10, -4 }, { 37972, 10, -4 }, { -50715, 10, -4 }, { 50513, 10, -4 }, { 102, 10, -4 }, { -54, 10, -4 }, { -12571, 10, -4 }, { -12506, 10, -4 }, { 12578, 10, -4 }, { 12934, 10, -4 }, { -25276, 10, -4 }, { -24994, 10, -4 }, { 25201, 10, -4 }, { 25357, 10, -4 }, { -38025, 10, -4 }, { -38484, 10, -4 }, { 38099, 10, -4 }, { 38043, 10, -4 }, { -51337, 10, -4 }, { -59605, 10, -4 }, { -50868, 10, -4 }, { 59443, 10, -4 }, { 50914, 10, -4 }, { 50852, 10, -4 } }, y { { 3734, 10, -4 }, { -4959, 10, -4 }, { -4828, 10, -4 }, { 3636, 10, -4 }, { 3861, 10, -4 }, { -4572, 10, -4 }, { -47, 10, -2 }, { 3935, 10, -4 }, { 3894, 10, -4 }, { 10027, 10, -4 }, { 10461, 10, -4 }, { -11559, 10, -4 }, { -11375, 10, -4 }, { -11275, 10, -4 }, { -11406, 10, -4 }, { 9966, 10, -4 }, { 10392, 10, -4 }, { 10291, 10, -4 }, { 1046, 10, -3 }, { -11007, 10, -4 }, { -11205, 10, -4 }, { -11145, 10, -4 }, { -1126, 10, -3 }, { 10248, 10, -4 }, { -2441, 10, -4 }, { 10419, 10, -4 }, { -2433, 10, -4 }, { 1037, 10, -3 }, { 10215, 10, -4 } }, z { { -388, 10, -4 }, { -27, 10, -3 }, { -38, 10, -4 }, { -289, 10, -4 }, { 182, 10, -4 }, { 143, 10, -4 }, { 192, 10, -4 }, { 397, 10, -4 }, { 7, 10, -3 }, { -9371, 10, -4 }, { 8275, 10, -4 }, { -9027, 10, -4 }, { 8624, 10, -4 }, { 8834, 10, -4 }, { -8812, 10, -4 }, { -9249, 10, -4 }, { 8353, 10, -4 }, { 9068, 10, -4 }, { -858, 10, -3 }, { 9022, 10, -4 }, { -8581, 10, -4 }, { 9058, 10, -4 }, { -859, 10, -3 }, { -8522, 10, -4 }, { 694, 10, -4 }, { 9213, 10, -4 }, { 92, 10, -4 }, { 8886, 10, -4 }, { -886, 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 "00001FCD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -58383, 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 { 10149, 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 { "11062470 55 18410856563934776354", "14123238 8 18411136943705356582", "15501527 16 18337110056483052277", "17834072 33 18059291075375703692", "17834076 25 18410856563934763363", "18342897 14 18413670209974584665", "20645477 70 17917436359280654406", "20719005 15 18410573985162013638", "20828058 44 17894633681741426579", "22485316 2 18409164415550477443", "23402539 116 18272363179233771653", "366044 4 18409166619153738403", "42788 4 18410856559639822053" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18522, 10, -2 }, { 113, 10, -1 }, { 8, 10, -1 }, { 62, 10, -2 }, { 21, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { -11, 10, -1 }, { 17, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 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 { 319695, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1242, 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, 47, 26, 87, 17, 67, 52, 59, 39, 9, 78, 72, 31, 75, 89, 38, 3, 69, 50, 8, 34, 6, 41, 30, 2, 23, 79, 43, 88, 46, 62, 76, 81, 42, 13, 32, 15, 18, 5, 77, 84, 4, 35, 85, 19, 27, 57, 24, 7, 11, 74, 21, 64, 66, 14, 53, 56, 60, 82, 20, 10, 70, 16, 37, 55, 83, 45, 12, 22, 63, 65, 36, 73, 68, 33, 80, 51, 28, 49, 86, 25, 40, 61, 58, 29, 44, 71, 54, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 6, 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 { "2", "1 8 hydrophobe", "1 9 hydrophobe" } } }, count { heavy-atom 9, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }