PC-Compounds ::= { { id { id cid 2864614 }, 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, 36, 37, 38, 39, 40, 41, 42 }, element { s, o, o, o, o, n, n, c, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 14, 15, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 16, 19, 8, 13, 11, 20, 14, 23, 13, 8, 16, 29, 16, 17, 9, 27, 10, 12, 11, 13, 14, 15, 28, 15, 30, 18, 19, 21, 22, 31, 32, 33, 34, 24, 35, 25, 36, 37, 38, 39, 26, 40, 26, 41, 42 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 6, bottom 9, below 27, 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, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -21317, 10, -4 }, { 18643, 10, -4 }, { 50581, 10, -4 }, { 40414, 10, -4 }, { 41726, 10, -4 }, { -262, 10, -4 }, { -19762, 10, -4 }, { 7571, 10, -4 }, { 14477, 10, -4 }, { 28139, 10, -4 }, { 37194, 10, -4 }, { 9267, 10, -4 }, { 30851, 10, -4 }, { 32039, 10, -4 }, { 18162, 10, -4 }, { -13329, 10, -4 }, { -32383, 10, -4 }, { -42017, 10, -4 }, { -35073, 10, -4 }, { 57444, 10, -4 }, { -55648, 10, -4 }, { -37769, 10, -4 }, { 43968, 10, -4 }, { -65016, 10, -4 }, { -47138, 10, -4 }, { -60761, 10, -4 }, { 1699, 10, -4 }, { -1407, 10, -4 }, { 429, 10, -3 }, { 14239, 10, -4 }, { -44003, 10, -4 }, { 67907, 10, -4 }, { 53139, 10, -4 }, { 57039, 10, -4 }, { -5935, 10, -3 }, { -27209, 10, -4 }, { 50719, 10, -4 }, { 35071, 10, -4 }, { 4915, 10, -3 }, { -75622, 10, -4 }, { -43828, 10, -4 }, { -68054, 10, -4 } }, y { { -26654, 10, -4 }, { -23179, 10, -4 }, { 3436, 10, -4 }, { 26925, 10, -4 }, { -22162, 10, -4 }, { -21378, 10, -4 }, { -8296, 10, -4 }, { -14793, 10, -4 }, { -2814, 10, -4 }, { -4406, 10, -4 }, { 5243, 10, -4 }, { 8834, 10, -4 }, { -17378, 10, -4 }, { 16998, 10, -4 }, { 18791, 10, -4 }, { -17901, 10, -4 }, { -7608, 10, -4 }, { 2069, 10, -4 }, { -16746, 10, -4 }, { -2647, 10, -4 }, { -848, 10, -4 }, { 14411, 10, -4 }, { 36835, 10, -4 }, { 8559, 10, -4 }, { 23818, 10, -4 }, { 20891, 10, -4 }, { -12485, 10, -4 }, { 10414, 10, -4 }, { -28845, 10, -4 }, { 28001, 10, -4 }, { -18164, 10, -4 }, { -4018, 10, -4 }, { -12431, 10, -4 }, { 3838, 10, -4 }, { -10407, 10, -4 }, { 16945, 10, -4 }, { 43984, 10, -4 }, { 42195, 10, -4 }, { 32283, 10, -4 }, { 627, 10, -3 }, { 33426, 10, -4 }, { 28213, 10, -4 } }, z { { 17296, 10, -4 }, { -12413, 10, -4 }, { -1468, 10, -4 }, { 945, 10, -3 }, { -12707, 10, -4 }, { 1921, 10, -4 }, { -837, 10, -4 }, { -8195, 10, -4 }, { -2955, 10, -4 }, { -4188, 10, -4 }, { -171, 10, -4 }, { 2409, 10, -4 }, { -10173, 10, -4 }, { 5295, 10, -4 }, { 6573, 10, -4 }, { 5075, 10, -4 }, { 4736, 10, -4 }, { 336, 10, -4 }, { 14708, 10, -4 }, { 9485, 10, -4 }, { 989, 10, -4 }, { -4602, 10, -4 }, { -162, 10, -4 }, { -3292, 10, -4 }, { -8882, 10, -4 }, { -8227, 10, -4 }, { -17157, 10, -4 }, { 3373, 10, -4 }, { 7097, 10, -4 }, { 10816, 10, -4 }, { 20638, 10, -4 }, { 6622, 10, -4 }, { 11836, 10, -4 }, { 18292, 10, -4 }, { 4603, 10, -4 }, { -517, 10, -3 }, { 4622, 10, -4 }, { -3615, 10, -4 }, { -8661, 10, -4 }, { -2822, 10, -4 }, { -12716, 10, -4 }, { -11566, 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 "002BB5E600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 877641, 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 { 45768, 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 { "10319926 262 18113897199572872922", "12107183 9 18114446891252168194", "12236239 1 15357704088972425047", "12403259 415 18335994116425566411", "12422481 6 18266722758194337280", "12596602 18 15213598818150154989", "12769317 202 18272081686934766953", "12778500 126 17459180807633284032", "13383665 225 17898595299646051951", "13402501 40 18409445873817005781", "14251757 17 18410859819957856553", "14251764 38 18341335517706109913", "14347329 18 17677351410759014599", "14739800 52 18041549253235061531", "14790565 3 17545041963016376220", "15003188 100 18412822486957884557", "16989378 47 15840169722563126678", "17980427 26 18263343872087240159", "18608769 82 18337111267895444995", "20157964 124 18201719544232814495", "20567600 254 18041267795754665741", "20715895 44 18411415090130236665", "21033648 144 18270973456697862391", "21033648 29 18409447015940209435", "21279426 13 18192714444948114511", "21315764 268 18260258668440234565", "21475661 188 18409164424314303426", "221357 26 18271243803651543221", "23559900 14 18340492175213042914", "2838139 119 18411128139560574149", "335352 9 18343021099807788166", "3459 39 17313094212557467623", "4371632 12 16484421070488328249", "495365 180 18059848476300073826", "508706 21 18187366541271986911", "5223283 242 17123972543508229013", "56616090 46 18333449841564724402", "6328613 192 18113625612043478564", "9981440 41 17894353251154010491" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50548, 10, -2 }, { 1453, 10, -2 }, { 35, 10, -1 }, { 118, 10, -2 }, { 852, 10, -2 }, { 12, 10, -1 }, { -1, 10, -1 }, { 857, 10, -2 }, { 72, 10, -2 }, { -13, 10, -1 }, { -28, 10, -2 }, { -2, 10, -1 }, { -62, 10, -2 }, { 319, 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 { 1107432, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2774, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 18, 26, 68, 102, 37, 70, 44, 7, 25, 22, 58, 99, 39, 67, 78, 59, 73, 31, 19, 10, 104, 57, 79, 64, 74, 63, 72, 30, 14, 81, 16, 82, 65, 33, 28, 53, 62, 8, 21, 69, 20, 80, 97, 27, 3, 5, 61, 29, 32, 46, 13, 83, 76, 36, 89, 98, 84, 2, 86, 52, 9, 6, 90, 41, 96, 43, 24, 17, 40, 103, 101, 56, 88, 38, 4, 87, 92, 95, 45, 50, 55, 35, 85, 23, 100, 15, 42, 47, 34, 91, 54, 75, 11, 66, 51, 93, 94, 77, 49, 12, 48, 71 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 0.09", "11 0.08", "12 -0.15", "13 0.63", "14 0.08", "15 -0.15", "16 0.46", "17 0.17", "18 0.05", "19 -0.11", "2 -0.43", "20 0.28", "21 -0.15", "22 -0.15", "23 0.28", "24 -0.15", "25 -0.15", "26 -0.15", "28 0.15", "29 0.4", "3 -0.36", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.85", "7 -0.57", "8 0.79", "9 -0.14" } }, { 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 { 54, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 6 7 16 cation", "5 1 7 16 17 19 rings", "5 2 8 9 10 13 rings", "6 18 21 22 24 25 26 rings", "6 9 10 11 12 14 15 rings" } } }, count { heavy-atom 26, 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 2 } } }