PC-Compounds ::= { { id { id cid 16913 }, 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 }, element { o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 5, 32, 3, 5, 7, 9, 4, 10, 11, 6, 8, 13, 6, 12, 14, 15, 8, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, 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, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 5, bottom 7, below 9, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 6, bottom 8, below 13, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 2, bottom 6, below 12, 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, 25, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { -17423, 10, -4 }, { -555, 10, -4 }, { 11379, 10, -4 }, { 7533, 10, -4 }, { -13097, 10, -4 }, { -7274, 10, -4 }, { 2429, 10, -4 }, { 7498, 10, -4 }, { -1757, 10, -4 }, { 11215, 10, -4 }, { 25478, 10, -4 }, { -25426, 10, -4 }, { 13909, 10, -4 }, { -12341, 10, -4 }, { -7957, 10, -4 }, { 10128, 10, -4 }, { -6222, 10, -4 }, { 1017, 10, -4 }, { 17553, 10, -4 }, { -10248, 10, -4 }, { -3183, 10, -4 }, { 7227, 10, -4 }, { 11739, 10, -4 }, { 2537, 10, -4 }, { 19903, 10, -4 }, { 27302, 10, -4 }, { 3315, 10, -3 }, { 27333, 10, -4 }, { -28565, 10, -4 }, { -2385, 10, -3 }, { -3391, 10, -3 }, { -24053, 10, -4 } }, y { { 14615, 10, -4 }, { 1071, 10, -4 }, { 4256, 10, -4 }, { -7589, 10, -4 }, { 1173, 10, -4 }, { -4775, 10, -4 }, { -1371, 10, -3 }, { -19734, 10, -4 }, { 10108, 10, -4 }, { 17965, 10, -4 }, { 3068, 10, -4 }, { -6449, 10, -4 }, { -9043, 10, -4 }, { -13992, 10, -4 }, { 2255, 10, -4 }, { -14423, 10, -4 }, { -19097, 10, -4 }, { -27825, 10, -4 }, { -23895, 10, -4 }, { 7148, 10, -4 }, { 20581, 10, -4 }, { 959, 10, -3 }, { 26101, 10, -4 }, { 19808, 10, -4 }, { 18935, 10, -4 }, { 1131, 10, -3 }, { 3588, 10, -4 }, { -6182, 10, -4 }, { -2867, 10, -4 }, { -17255, 10, -4 }, { -4761, 10, -4 }, { 1451, 10, -3 } }, z { { 4181, 10, -4 }, { -7561, 10, -4 }, { 2151, 10, -4 }, { 1136, 10, -3 }, { 1971, 10, -4 }, { 15043, 10, -4 }, { -11419, 10, -4 }, { 1788, 10, -4 }, { -1973, 10, -3 }, { 9209, 10, -4 }, { -4078, 10, -4 }, { -2915, 10, -4 }, { 20113, 10, -4 }, { 18115, 10, -4 }, { 23415, 10, -4 }, { -19187, 10, -4 }, { -15363, 10, -4 }, { 5315, 10, -4 }, { 553, 10, -4 }, { -25976, 10, -4 }, { -16893, 10, -4 }, { -25969, 10, -4 }, { 1892, 10, -4 }, { 15544, 10, -4 }, { 15835, 10, -4 }, { -1107, 10, -3 }, { 3739, 10, -4 }, { -9565, 10, -4 }, { -12777, 10, -4 }, { -3446, 10, -4 }, { 3825, 10, -4 }, { 11295, 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 "0000421100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 658893, 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 { 20297, 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 { "10702982 57 17917421051526184838", "12423570 1 11048001752206563538", "13024252 1 14351357435750518008", "137420 1 11234917839869999954", "15557651 10 18261099803435551388", "16945 1 18411135874248132442", "241688 4 17605271779201601377", "369184 2 17917430973269799664", "5084963 1 17968361408055883296", "528886 8 17987234439294720226", "68250623 7 18265051323487162362" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24109, 10, -2 }, { 242, 10, -2 }, { 172, 10, -2 }, { 152, 10, -2 }, { 33, 10, -2 }, { 16, 10, -2 }, { -27, 10, -2 }, { -32, 10, -2 }, { 2, 10, -2 }, { -22, 10, -2 }, { 3, 10, -2 }, { 1, 10, -2 }, { -21, 10, -2 }, { 9, 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 { 507115, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1432, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 -0.68", "32 0.4", "5 0.28" } }, { 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 { 1, 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 { "4", "1 1 acceptor", "1 1 donor", "3 3 10 11 hydrophobe", "7 2 3 4 5 6 7 8 rings" } } }, count { heavy-atom 12, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }