PC-Compounds ::= { { id { id cid 67229618 }, 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 { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 8, 12, 34, 5, 6, 8, 7, 9, 7, 10, 12, 21, 22, 13, 9, 11, 14, 23, 16, 17, 24, 25, 15, 26, 15, 27, 28, 18, 29, 19, 30, 20, 31, 20, 32, 33 }, order { double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, 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 { { 7348, 10, -4 }, { -1747, 10, -3 }, { -13175, 10, -4 }, { 1519, 10, -4 }, { -20002, 10, -4 }, { -20783, 10, -4 }, { -12433, 10, -4 }, { 665, 10, -4 }, { 7885, 10, -4 }, { -33972, 10, -4 }, { 22685, 10, -4 }, { -27409, 10, -4 }, { -18883, 10, -4 }, { -40288, 10, -4 }, { -32745, 10, -4 }, { 30115, 10, -4 }, { 29194, 10, -4 }, { 44054, 10, -4 }, { 43132, 10, -4 }, { 50562, 10, -4 }, { -2802, 10, -3 }, { -13877, 10, -4 }, { -40351, 10, -4 }, { -34608, 10, -4 }, { -3263, 10, -3 }, { -13067, 10, -4 }, { -51098, 10, -4 }, { -37629, 10, -4 }, { 25174, 10, -4 }, { 23524, 10, -4 }, { 49839, 10, -4 }, { 48201, 10, -4 }, { 61415, 10, -4 }, { -22043, 10, -4 } }, y { { 20933, 10, -4 }, { 30347, 10, -4 }, { 9894, 10, -4 }, { -13521, 10, -4 }, { -2437, 10, -4 }, { 21998, 10, -4 }, { -13822, 10, -4 }, { 10674, 10, -4 }, { -2397, 10, -4 }, { -3547, 10, -4 }, { -2596, 10, -4 }, { 27532, 10, -4 }, { -26101, 10, -4 }, { -15825, 10, -4 }, { -27109, 10, -4 }, { 1453, 10, -4 }, { -6818, 10, -4 }, { 1279, 10, -4 }, { -6992, 10, -4 }, { -2945, 10, -4 }, { 20102, 10, -4 }, { 29569, 10, -4 }, { 4891, 10, -4 }, { 20622, 10, -4 }, { 36855, 10, -4 }, { -35003, 10, -4 }, { -16557, 10, -4 }, { -36674, 10, -4 }, { 4714, 10, -4 }, { -9965, 10, -4 }, { 442, 10, -3 }, { -10273, 10, -4 }, { -3081, 10, -4 }, { 34046, 10, -4 } }, z { { -3682, 10, -4 }, { 14832, 10, -4 }, { -4531, 10, -4 }, { 1148, 10, -4 }, { -2673, 10, -4 }, { -7421, 10, -4 }, { 308, 10, -4 }, { -3205, 10, -4 }, { -675, 10, -4 }, { -358, 10, -3 }, { -152, 10, -4 }, { 5063, 10, -4 }, { 2366, 10, -4 }, { -1519, 10, -4 }, { 1468, 10, -4 }, { -11241, 10, -4 }, { 11439, 10, -4 }, { -1074, 10, -3 }, { 11942, 10, -4 }, { 852, 10, -4 }, { -1542, 10, -3 }, { -11329, 10, -4 }, { -5996, 10, -4 }, { 951, 10, -3 }, { 2684, 10, -4 }, { 4661, 10, -4 }, { -2273, 10, -4 }, { 3068, 10, -4 }, { -20357, 10, -4 }, { 20162, 10, -4 }, { -19378, 10, -4 }, { 2097, 10, -3 }, { 1244, 10, -4 }, { 22575, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0401D7B200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 605292, 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 { 35551, 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 18197474304764409698", "10493431 412 18196660592623664897", "10616163 171 18408322181359972350", "1100329 8 18412549799590451561", "12107183 9 17756977918742389538", "12236239 1 17748823021451026310", "12390115 104 18056773035214563209", "12403814 3 17531248297086419013", "12553582 1 18336262469729087643", "12788726 201 18337400417045023867", "13140716 1 18265899244884761331", "14178342 30 18339074879070794746", "14790565 3 18121502345620251109", "15806764 133 17561369482938869808", "16752209 62 18335124385131453331", "16945 1 18410293618661580735", "1741750 31 18198060283298424952", "17804303 29 18339922713899030483", "18222031 100 18199181987334118519", "19591789 44 17547020623819343629", "200 152 17603862334334079194", "20510252 161 18342174453467025353", "21033648 29 17274526673260079650", "21041028 32 18266753561414544443", "21267235 1 18260835941893387954", "2297311 6 18341342170673534078", "23184049 29 18337951315225409844", "2334 1 17905045103505607191", "23402539 116 18412254056542057447", "23557571 272 18272656727537553116", "23559900 14 18410287056199459300", "238078 22 18117287049608213527", "25147074 1 18114759199783596932", "2748010 2 18049152569267090791", "3091708 16 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10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2093, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 7, 3, 2, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 -0.15", "11 0.09", "12 0.28", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "23 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.48", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "4 -0.63", "5 0.12", "6 0.3", "7 0.18", "8 0.63", "9 0.36" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "6 11 16 17 18 19 20 rings", "6 3 4 5 7 8 9 rings", "6 5 7 10 13 14 15 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }