PC-Compounds ::= { { id { id cid 10400521 }, 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 }, element { f, f, f, o, o, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 17, 17, 17, 18, 18, 18 }, aid2 { 16, 16, 16, 10, 17, 13, 18, 8, 27, 28, 8, 9, 19, 20, 14, 21, 10, 11, 15, 13, 22, 13, 15, 16, 23, 24, 25, 26, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 7, bottom 14, below 21, 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, 33, 34 }, conformers { { x { { 31643, 10, -4 }, { 37025, 10, -4 }, { 33729, 10, -4 }, { -16923, 10, -4 }, { 18779, 10, -4 }, { -47215, 10, -4 }, { -27081, 10, -4 }, { -35064, 10, -4 }, { -12459, 10, -4 }, { -8175, 10, -4 }, { -3525, 10, -4 }, { 14463, 10, -4 }, { 10018, 10, -4 }, { -39154, 10, -4 }, { 5366, 10, -4 }, { 28922, 10, -4 }, { -11515, 10, -4 }, { 21166, 10, -4 }, { -31679, 10, -4 }, { -27622, 10, -4 }, { -29124, 10, -4 }, { -6946, 10, -4 }, { -30414, 10, -4 }, { -44549, 10, -4 }, { -45658, 10, -4 }, { 9322, 10, -4 }, { -44687, 10, -4 }, { -52299, 10, -4 }, { -7142, 10, -4 }, { -19872, 10, -4 }, { -452, 10, -3 }, { 31335, 10, -4 }, { 20123, 10, -4 }, { 14121, 10, -4 } }, y { { -18005, 10, -4 }, { -1489, 10, -4 }, { 202, 10, -3 }, { -20793, 10, -4 }, { 21209, 10, -4 }, { 15999, 10, -4 }, { 5288, 10, -4 }, { 8658, 10, -4 }, { 2548, 10, -4 }, { -10353, 10, -4 }, { 13145, 10, -4 }, { -2149, 10, -4 }, { 10781, 10, -4 }, { -3818, 10, -4 }, { -12716, 10, -4 }, { -4867, 10, -4 }, { -33667, 10, -4 }, { 28207, 10, -4 }, { -3091, 10, -4 }, { 1371, 10, -3 }, { 15138, 10, -4 }, { 23239, 10, -4 }, { -8844, 10, -4 }, { -10975, 10, -4 }, { -1205, 10, -4 }, { -22568, 10, -4 }, { 24706, 10, -4 }, { 18645, 10, -4 }, { -34053, 10, -4 }, { -40745, 10, -4 }, { -36958, 10, -4 }, { 32216, 10, -4 }, { 21754, 10, -4 }, { 36541, 10, -4 } }, z { { 4102, 10, -4 }, { -8886, 10, -4 }, { 1232, 10, -3 }, { -2543, 10, -4 }, { -42, 10, -2 }, { 812, 10, -4 }, { -8261, 10, -4 }, { 4465, 10, -4 }, { -5679, 10, -4 }, { -2945, 10, -4 }, { -6104, 10, -4 }, { -976, 10, -4 }, { -3739, 10, -4 }, { 12298, 10, -4 }, { -58, 10, -3 }, { 1569, 10, -4 }, { 353, 10, -4 }, { 7994, 10, -4 }, { -13669, 10, -4 }, { -15314, 10, -4 }, { 11028, 10, -4 }, { -8233, 10, -4 }, { 16541, 10, -4 }, { 5997, 10, -4 }, { 20727, 10, -4 }, { 1604, 10, -4 }, { -3847, 10, -4 }, { 924, 10, -3 }, { 10388, 10, -4 }, { 28, 10, -3 }, { -7407, 10, -4 }, { 7736, 10, -4 }, { 16778, 10, -4 }, { 8778, 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 "009EB30900000013" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 51574, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10967382 1 18337950078353949950", "12251169 10 18410572915725700009", "12390115 104 17764879382772598152", "12507560 14 18268987583799461090", "12633257 1 18124000590804269120", "13140716 1 18337385062568504720", "13172582 1 18410007702393195927", "13380535 21 18265619972930822380", "13583140 156 16806143545521449501", "13922767 16 18411981326050221685", "14022347 108 18264215708015021834", "14178342 30 18049150369922244240", "14223421 5 17980198917585943291", "14466204 15 18124026828401303369", "14790565 3 18337967683604926572", "15309172 13 18409729517720201551", "15375462 189 18040709256184245786", "15442244 35 18410572924368615975", "16945 1 18409438181276864500", "17804303 29 18409173203069077693", "18186145 218 18272646831516438045", "193761 8 18193273228709165214", "19591789 44 18122065299414582150", "20028762 73 18272372027363280703", "20511035 2 18199744911343039220", "20671657 1 18190473829203284189", "21029758 27 18115313271944359932", "21041028 32 17619345403494015307", "21501502 16 18193271016922255516", "21524375 3 18273495659315380749", "21731228 192 18413111662863957555", "22094290 62 18412545418206201545", "23184049 59 18410572847153935763", "2334 1 18048591813720009510", "23402539 116 18200862968602773494", "23419403 2 14865879145838236748", "23558518 356 18117836839686887858", "23559900 14 18413390939428965902", "2748010 2 18192424393026935998", "350125 39 18193843858090452831", "7364860 26 18270961375081329476", "74978 22 18340487862796443260", "7832392 63 18339359764014167996", "81228 2 17828196924431165239" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33189, 10, -2 }, { 67, 10, -1 }, { 286, 10, -2 }, { 94, 10, -2 }, { 27, 10, -1 }, { 102, 10, -2 }, { 13, 10, -2 }, { -188, 10, -2 }, { 156, 10, -2 }, { -15, 10, -2 }, { 26, 10, -2 }, { 8, 10, -2 }, { -15, 10, -2 }, { 18, 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 { 685826, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1938, 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 "2012.02.08" }, value ivec { 19, 20, 25, 24, 9, 21, 23, 18, 2, 12, 13, 15, 16, 10, 6, 17, 22, 4, 14, 5, 7, 8, 3, 11, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.34", "10 0.08", "11 -0.15", "12 -0.14", "13 0.08", "15 -0.15", "16 1.16", "17 0.28", "18 0.28", "2 -0.34", "22 0.15", "26 0.15", "27 0.36", "28 0.36", "3 -0.34", "4 -0.36", "5 -0.36", "6 -0.99", "7 0.14", "8 0.27", "9 -0.14" } }, { 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 { 5, 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 { "5", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "6 9 10 11 12 13 15 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }