PC-Compounds ::= { { id { id cid 54702518 }, 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, 33, 34, 35 }, element { o, o, o, o, o, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 12, 12, 13, 14, 14, 15, 15, 16, 18, 18, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 13, 30, 11, 19, 20, 17, 19, 10, 11, 22, 17, 18, 27, 9, 10, 12, 11, 13, 14, 15, 23, 17, 16, 24, 16, 25, 26, 19, 28, 29, 21, 31, 32, 33, 34, 35 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 8, lbottom 11, right 13, rtop 17, rbottom 1, parity opposite, type planar } }, 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, 33, 34, 35 }, conformers { { x { { 702, 10, -3 }, { -4446, 10, -4 }, { -31503, 10, -4 }, { -13976, 10, -4 }, { -52764, 10, -4 }, { 17939, 10, -4 }, { -2057, 10, -3 }, { 24883, 10, -4 }, { 10917, 10, -4 }, { 28649, 10, -4 }, { 6562, 10, -4 }, { 33901, 10, -4 }, { 2861, 10, -4 }, { 41358, 10, -4 }, { 46835, 10, -4 }, { 50526, 10, -4 }, { -11274, 10, -4 }, { -34826, 10, -4 }, { -40805, 10, -4 }, { -36411, 10, -4 }, { -24877, 10, -4 }, { 18513, 10, -4 }, { 31602, 10, -4 }, { 44188, 10, -4 }, { 54176, 10, -4 }, { 60645, 10, -4 }, { -17362, 10, -4 }, { -39449, 10, -4 }, { -36898, 10, -4 }, { 12576, 10, -4 }, { -40934, 10, -4 }, { -43949, 10, -4 }, { -20048, 10, -4 }, { -17225, 10, -4 }, { -28305, 10, -4 } }, y { { -26377, 10, -4 }, { 10305, 10, -4 }, { 7857, 10, -4 }, { -12944, 10, -4 }, { 379, 10, -4 }, { 16155, 10, -4 }, { -15705, 10, -4 }, { -2883, 10, -4 }, { -4484, 10, -4 }, { 9815, 10, -4 }, { 8023, 10, -4 }, { -1099, 10, -3 }, { -14924, 10, -4 }, { 14864, 10, -4 }, { -6071, 10, -4 }, { 6732, 10, -4 }, { -14384, 10, -4 }, { -15527, 10, -4 }, { -1673, 10, -4 }, { 21278, 10, -4 }, { 30553, 10, -4 }, { 25449, 10, -4 }, { -20973, 10, -4 }, { 24722, 10, -4 }, { -12229, 10, -4 }, { 10304, 10, -4 }, { -16705, 10, -4 }, { -2172, 10, -3 }, { -19687, 10, -4 }, { -237, 10, -2 }, { 24132, 10, -4 }, { 21903, 10, -4 }, { 27631, 10, -4 }, { 30016, 10, -4 }, { 40902, 10, -4 } }, z { { 5948, 10, -4 }, { -14364, 10, -4 }, { 5862, 10, -4 }, { -17398, 10, -4 }, { 1233, 10, -4 }, { -9595, 10, -4 }, { 4661, 10, -4 }, { 1277, 10, -4 }, { -2625, 10, -4 }, { -3197, 10, -4 }, { -9697, 10, -4 }, { 7904, 10, -4 }, { -587, 10, -4 }, { -1269, 10, -4 }, { 9964, 10, -4 }, { 5422, 10, -4 }, { -5508, 10, -4 }, { 2315, 10, -4 }, { 3041, 10, -4 }, { 6719, 10, -4 }, { 9894, 10, -4 }, { -13589, 10, -4 }, { 1137, 10, -3 }, { -4776, 10, -4 }, { 15099, 10, -4 }, { 7144, 10, -4 }, { 14251, 10, -4 }, { 10052, 10, -4 }, { -759, 10, -3 }, { 13432, 10, -4 }, { -2844, 10, -4 }, { 14646, 10, -4 }, { 19277, 10, -4 }, { 2084, 10, -4 }, { 10752, 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 "0342B1B600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 609629, 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 { 40703, 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 { "10646746 165 18202286892100787200", "11370993 70 18122906434874551609", "11552529 35 17898011471451111506", "12107183 9 17904759977532350122", "12166972 35 18042680779754705725", "12236239 1 18341045311060710967", "12251169 10 18333450962550948198", "12596602 18 17821728381228319025", "12633257 1 17023197015063819041", "12670546 177 9943811096974478682", "12670546 56 18341888640694625858", "12892183 10 18336548317019045834", "12969540 114 15410888565966901344", "13583140 156 16486964142157478934", "13675066 3 18272934955287353450", "14251764 3 16773792580384430401", "14341114 176 18259992582368028531", "14466204 15 18341608196811117408", "14739800 52 18127124410908882040", "14790565 3 18187938334621535140", "15209294 21 18413386544759595408", "15256400 18 18339928104172521338", "1813 80 16660366956953375542", "20715895 44 17832141624787425417", "20739085 24 17968099703251512412", "23184049 59 18187081788860929838", "23402539 116 18131063883597384711", "23557571 272 16987729055132946495", "23559900 14 17915749673888533502", "351380 180 18272651264133638577", "3524813 1 17917705820964702441", "5104073 3 18042957869495960872", "7064713 232 18340207375610080465", "7471813 234 17697582652617874335", "9862522 239 18271238335688586205", "9981440 41 18410297978438749051" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39286, 10, -2 }, { 979, 10, -2 }, { 257, 10, -2 }, { 11, 10, -1 }, { 3, 10, -2 }, { 81, 10, -2 }, { -25, 10, -2 }, { 239, 10, -2 }, { 309, 10, -2 }, { -181, 10, -2 }, { 49, 10, -2 }, { 6, 10, -2 }, { 9, 10, -2 }, { -115, 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 { 838475, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2185, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 14, 15, 21, 24, 17, 30, 22, 5, 38, 7, 31, 12, 23, 19, 3, 44, 27, 25, 37, 13, 39, 2, 6, 46, 35, 42, 34, 16, 4, 18, 20, 11, 32, 41, 36, 43, 8, 29, 33, 9, 26, 40, 10, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.53", "10 0.12", "11 0.62", "12 -0.15", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.62", "18 0.36", "19 0.66", "2 -0.57", "20 0.28", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.37", "3 -0.43", "30 0.45", "4 -0.57", "5 -0.57", "6 -0.55", "7 -0.73", "8 0.03", "9 -0.01" } }, { 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 { 62, 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 { "8", "1 1 donor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 6 8 9 10 11 rings", "6 8 10 12 14 15 16 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 26 } } }