PC-Compounds ::= { { id { id cid 16747 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 9, 22, 9, 4, 5, 6, 7, 5, 8, 13, 9, 14, 15, 16, 17, 18, 19, 20, 10, 21, 11, 12, 23, 24, 25, 26, 27, 28 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 8, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 4, bottom 9, below 14, 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 }, conformers { { x { { -34359, 10, -4 }, { -24621, 10, -4 }, { -5, 10, -1 }, { 112, 10, -3 }, { -1109, 10, -3 }, { -11784, 10, -4 }, { 151, 10, -3 }, { 1383, 10, -3 }, { -23738, 10, -4 }, { 26337, 10, -4 }, { 38332, 10, -4 }, { 29464, 10, -4 }, { 48, 10, -4 }, { -9935, 10, -4 }, { -15606, 10, -4 }, { -4807, 10, -4 }, { -20222, 10, -4 }, { 9843, 10, -4 }, { 5382, 10, -4 }, { -5674, 10, -4 }, { 12793, 10, -4 }, { -42883, 10, -4 }, { 44352, 10, -4 }, { 44567, 10, -4 }, { 35553, 10, -4 }, { 35433, 10, -4 }, { 35181, 10, -4 }, { 20497, 10, -4 } }, y { { 1804, 10, -4 }, { 15898, 10, -4 }, { -10179, 10, -4 }, { 3025, 10, -4 }, { 2459, 10, -4 }, { -17346, 10, -4 }, { -19319, 10, -4 }, { 6949, 10, -4 }, { 7579, 10, -4 }, { 4112, 10, -4 }, { 8896, 10, -4 }, { -3879, 10, -4 }, { 6839, 10, -4 }, { 4408, 10, -4 }, { -1061, 10, -3 }, { -24221, 10, -4 }, { -23234, 10, -4 }, { -24694, 10, -4 }, { -14109, 10, -4 }, { -26763, 10, -4 }, { 12948, 10, -4 }, { 5082, 10, -4 }, { 37, 10, -3 }, { 15319, 10, -4 }, { 14652, 10, -4 }, { 2103, 10, -4 }, { -12831, 10, -4 }, { -7169, 10, -4 } }, z { { 6467, 10, -4 }, { -8572, 10, -4 }, { 591, 10, -4 }, { -2624, 10, -4 }, { 5917, 10, -4 }, { -10598, 10, -4 }, { 10433, 10, -4 }, { 3758, 10, -4 }, { 336, 10, -4 }, { -357, 10, -4 }, { 734, 10, -3 }, { -1269, 10, -3 }, { -12732, 10, -4 }, { 16547, 10, -4 }, { -18346, 10, -4 }, { -15508, 10, -4 }, { -6841, 10, -4 }, { 5778, 10, -4 }, { 19257, 10, -4 }, { 14045, 10, -4 }, { 1279, 10, -3 }, { 2888, 10, -4 }, { 10651, 10, -4 }, { 1036, 10, -4 }, { 16232, 10, -4 }, { -19652, 10, -4 }, { -1003, 10, -3 }, { -18022, 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 "0000416B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 218444, 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 { 25428, 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 15195569000396817992", "12138202 97 18131060571771326598", "12423570 1 12148790754700802575", "12716758 59 18131069346273629826", "12932764 1 18410573998384571152", "13024252 1 17895749724582150187", "13839132 238 17024593279056777589", "14325111 11 18410575063193725145", "14713566 1 17988639700854066490", "15775835 57 18410289198776151832", "16945 1 18187369843621718139", "18186145 218 18130795507769987368", "20201158 50 17918279753370661700", "20645464 45 18341611551122280024", "20645476 183 17677350380204441206", "20645477 56 18343301509031651096", "20653085 51 18272661155068716417", "20711983 171 16950288360128602781", "21028194 46 18334862688273263072", "21501502 16 18053942037406691128", "23402539 116 17917983971314952445", "23559900 14 18273218591481413966", "276578 36 18261961751679140634", "305870 269 18042112185586769490", "369184 2 16916797317788118986", "5084963 1 18337406984076399497", "528862 383 17750223721369982610", "6333449 129 18059287772561592766", "69090 78 18131630105772631407", "81228 2 18050005789984588779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23522, 10, -2 }, { 527, 10, -2 }, { 164, 10, -2 }, { 11, 10, -1 }, { 238, 10, -2 }, { 65, 10, -2 }, { 11, 10, -2 }, { -216, 10, -2 }, { 0, 10, 0 }, { -65, 10, -2 }, { 3, 10, -2 }, { 2, 10, -1 }, { 28, 10, -2 }, { 37, 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 { 468322, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1425, 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 "2010.05.05" }, value ivec { 1, 5, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.65", "10 -0.28", "11 0.14", "12 0.14", "13 0.1", "14 0.1", "2 -0.57", "21 0.15", "22 0.5", "3 -0.19", "4 -0.06", "5 -0.1", "6 0.09", "7 0.09", "8 -0.19", "9 0.72" } }, { 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 { 26, 10, -1 } }, { 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 { "5", "1 1 acceptor", "1 2 acceptor", "3 1 2 9 anion", "3 10 11 12 hydrophobe", "3 3 6 7 hydrophobe" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }