PC-Compounds ::= { { id { id cid 45356795 }, 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 { o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 15, 16, 16 }, aid2 { 11, 12, 9, 24, 10, 25, 13, 27, 14, 17, 11, 14, 15, 14, 17, 28, 10, 11, 18, 12, 19, 20, 13, 21, 22, 23, 16, 26, 17, 29 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 11, below 18, parity any, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 12, below 19, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 7, bottom 9, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 13, below 21, 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, 29 }, conformers { { x { { -13596, 10, -4 }, { -9439, 10, -4 }, { -32116, 10, -4 }, { -29405, 10, -4 }, { 16603, 10, -4 }, { 45911, 10, -4 }, { 7732, 10, -4 }, { 31183, 10, -4 }, { -12786, 10, -4 }, { -27352, 10, -4 }, { -5848, 10, -4 }, { -26996, 10, -4 }, { -30111, 10, -4 }, { 18314, 10, -4 }, { 10565, 10, -4 }, { 22884, 10, -4 }, { 34456, 10, -4 }, { -10235, 10, -4 }, { -33885, 10, -4 }, { -6277, 10, -4 }, { -33666, 10, -4 }, { -22846, 10, -4 }, { -40167, 10, -4 }, { -14555, 10, -4 }, { -41362, 10, -4 }, { 2121, 10, -4 }, { -31471, 10, -4 }, { 38913, 10, -4 }, { 24677, 10, -4 } }, y { { -3953, 10, -4 }, { 2108, 10, -4 }, { 20136, 10, -4 }, { -2676, 10, -3 }, { 23697, 10, -4 }, { -10531, 10, -4 }, { 2557, 10, -4 }, { 6639, 10, -4 }, { 10884, 10, -4 }, { 8783, 10, -4 }, { 678, 10, -3 }, { -3166, 10, -4 }, { -16426, 10, -4 }, { 11837, 10, -4 }, { -10673, 10, -4 }, { -15482, 10, -4 }, { -643, 10, -3 }, { 21123, 10, -4 }, { 7199, 10, -4 }, { 15014, 10, -4 }, { -1794, 10, -4 }, { -18754, 10, -4 }, { -16331, 10, -4 }, { 4908, 10, -4 }, { 18364, 10, -4 }, { -17359, 10, -4 }, { -35097, 10, -4 }, { 1314, 10, -3 }, { -25843, 10, -4 } }, z { { 9654, 10, -4 }, { -19431, 10, -4 }, { 2023, 10, -4 }, { 7254, 10, -4 }, { 6962, 10, -4 }, { -2723, 10, -4 }, { 2438, 10, -4 }, { 2138, 10, -4 }, { -8742, 10, -4 }, { -5167, 10, -4 }, { 4154, 10, -4 }, { 4377, 10, -4 }, { -2415, 10, -4 }, { 4065, 10, -4 }, { -832, 10, -4 }, { -2631, 10, -4 }, { -1126, 10, -4 }, { -11643, 10, -4 }, { -13804, 10, -4 }, { 11393, 10, -4 }, { 12968, 10, -4 }, { -10256, 10, -4 }, { -673, 10, -3 }, { -27212, 10, -4 }, { 4462, 10, -4 }, { -2091, 10, -4 }, { 2698, 10, -4 }, { 3253, 10, -4 }, { -5226, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B416FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 444568, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60906, 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 { "10608611 8 18411132549970065872", "12032990 46 18343306938197217854", "12500047 106 18262796259756678245", "12932764 1 17531518802510634696", "13214271 11 18272646818863410830", "13296908 3 18272084994138653944", "14115302 16 18262530182026863780", "14965852 173 18410293605570846513", "15219456 202 18410852187437156288", "15375462 6 18195527214756331309", "15775835 57 17895476903790513290", "16945 1 18263914450086571481", "17834074 16 18410011052409800915", "18175812 5 18409166627489971799", "200 152 17917983993084856863", "20201158 50 18338516331195159570", "21501502 16 18335143119541395668", "221490 88 18339084903477185714", "23402539 116 16515686615737529582", "23559900 14 18338508746209204817", "25 1 18121212087155013557", "2748010 2 18339349876825515620", "2871803 45 18262510515619931123", "3286 77 18337950190149420860", "3312278 4 18341615863074175482", "5104073 3 18413106165199993194", "5493415 88 18413107264632472986", "69090 78 18337387146128770501", "74978 22 18411696556596030025", "81228 2 17967815002796547337", "8809292 202 18407763629178430970", "93112 12 18411134719033778929", "9709674 26 18342177756534765991" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30467, 10, -2 }, { 65, 10, -1 }, { 218, 10, -2 }, { 97, 10, -2 }, { 326, 10, -2 }, { 26, 10, -2 }, { 31, 10, -2 }, { 181, 10, -2 }, { -1, 10, -2 }, { -101, 10, -2 }, { -38, 10, -2 }, { -39, 10, -2 }, { -7, 10, -2 }, { 73, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 642158, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 171, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 25, 12, 13, 15, 21, 16, 27, 2, 24, 18, 20, 6, 5, 28, 23, 8, 14, 4, 3, 26, 9, 19, 11, 17, 22, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 0.28", "11 0.58", "12 0.28", "13 0.28", "14 0.69", "15 -0.04", "16 -0.14", "17 0.62", "2 -0.68", "24 0.4", "25 0.4", "26 0.15", "27 0.4", "28 0.37", "29 0.15", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.57", "7 -0.47", "8 -0.49", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 1 9 10 11 12 rings", "6 7 8 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }