PC-Compounds ::= { { id { id cid 54457409 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { f, f, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9 }, aid2 { 7, 8, 4, 5, 7, 8, 10, 6, 11, 12, 9, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, order { 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 }, conformers { { x { { 19039, 10, -4 }, { 14493, 10, -4 }, { -1286, 10, -4 }, { 10115, 10, -4 }, { -13362, 10, -4 }, { -25122, 10, -4 }, { 21819, 10, -4 }, { 12728, 10, -4 }, { -38425, 10, -4 }, { 8374, 10, -4 }, { -13899, 10, -4 }, { -13887, 10, -4 }, { -24553, 10, -4 }, { -24427, 10, -4 }, { 23558, 10, -4 }, { 31009, 10, -4 }, { 21819, 10, -4 }, { 4484, 10, -4 }, { -39364, 10, -4 }, { -39481, 10, -4 }, { -46694, 10, -4 } }, y { { 20959, 10, -4 }, { -19544, 10, -4 }, { 2408, 10, -4 }, { 72, 10, -4 }, { 58, 10, -4 }, { 2729, 10, -4 }, { 7636, 10, -4 }, { -14876, 10, -4 }, { 557, 10, -4 }, { 4098, 10, -4 }, { 6773, 10, -4 }, { -10282, 10, -4 }, { 12998, 10, -4 }, { -3787, 10, -4 }, { 4721, 10, -4 }, { 6132, 10, -4 }, { -17063, 10, -4 }, { -20505, 10, -4 }, { -9761, 10, -4 }, { 7248, 10, -4 }, { 255, 10, -3 } }, z { { -94, 10, -3 }, { -6826, 10, -4 }, { -3023, 10, -4 }, { 5137, 10, -4 }, { 4086, 10, -4 }, { -5182, 10, -4 }, { -903, 10, -4 }, { 5848, 10, -4 }, { 1804, 10, -4 }, { 15194, 10, -4 }, { 12739, 10, -4 }, { 7623, 10, -4 }, { -8987, 10, -4 }, { -13976, 10, -4 }, { -11307, 10, -4 }, { 4835, 10, -4 }, { 11531, 10, -4 }, { 10269, 10, -4 }, { 5339, 10, -4 }, { 10403, 10, -4 }, { -5083, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033EF44100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 72407, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 10148, 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 { "12932741 1 17822582633375900619", "12932764 1 17604147017888412059", "14390081 3 18334855056433194433", "170605 34 18261391191096496049", "19973954 147 18264202526602355829", "20645477 70 18338509751922733159", "20653091 64 18267022765025988930", "20711978 78 18338784633296099292", "20871998 22 18053380994418853102", "21040471 1 18120935272507936952", "23552333 60 18272932691559637203", "23552423 10 18340485548162654395", "23552449 11 18189044322347459915", "3248919 1 18341601599893986779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 1648, 10, -1 }, { 48, 10, -1 }, { 161, 10, -2 }, { 76, 10, -2 }, { 523, 10, -2 }, { 7, 10, -2 }, { 0, 10, 0 }, { -66, 10, -2 }, { -5, 10, -2 }, { -173, 10, -2 }, { -14, 10, -2 }, { 0, 10, 0 }, { 14, 10, -2 }, { 9, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 297579, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1065, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 52, 76, 17, 70, 23, 71, 63, 42, 53, 36, 24, 69, 67, 21, 75, 11, 38, 55, 7, 68, 65, 54, 59, 78, 10, 73, 41, 77, 15, 35, 46, 74, 44, 49, 39, 64, 56, 16, 34, 32, 45, 72, 9, 25, 14, 4, 12, 27, 61, 47, 57, 2, 29, 20, 22, 31, 5, 18, 33, 13, 3, 58, 30, 62, 19, 50, 60, 8, 66, 40, 6, 43, 26, 37, 28, 51, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 -0.34", "2 -0.34", "3 -0.56", "4 0.28", "5 0.28", "7 0.34", "8 0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "2", "1 3 acceptor", "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 } } }