PC-Compound ::= { id { id cid 4472502 }, 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 }, element { s, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15 }, aid2 { 8, 10, 14, 29, 15, 30, 14, 16, 31, 16, 9, 10, 19, 9, 12, 13, 14, 17, 11, 18, 15, 16, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 8, bottom 14, below 17, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 7, bottom 11, below 18, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 16, below 20, 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 }, conformers { { x { { -256, 10, -4 }, { 40512, 10, -4 }, { -34493, 10, -4 }, { 27061, 10, -4 }, { -33584, 10, -4 }, { -34315, 10, -4 }, { 4796, 10, -4 }, { 16716, 10, -4 }, { 17351, 10, -4 }, { -6063, 10, -4 }, { -18451, 10, -4 }, { 1784, 10, -3 }, { 26924, 10, -4 }, { 28498, 10, -4 }, { -23067, 10, -4 }, { -29469, 10, -4 }, { 18576, 10, -4 }, { -8177, 10, -4 }, { 4121, 10, -4 }, { -16338, 10, -4 }, { 27858, 10, -4 }, { 1614, 10, -3 }, { 10687, 10, -4 }, { 24984, 10, -4 }, { 37134, 10, -4 }, { 26737, 10, -4 }, { -15374, 10, -4 }, { -25844, 10, -4 }, { 4796, 10, -3 }, { -37159, 10, -4 }, { -40724, 10, -4 } }, y { { -17145, 10, -4 }, { 4864, 10, -4 }, { 20791, 10, -4 }, { 21793, 10, -4 }, { -13165, 10, -4 }, { -914, 10, -3 }, { 9004, 10, -4 }, { -11455, 10, -4 }, { 1821, 10, -4 }, { -431, 10, -4 }, { 3286, 10, -4 }, { -9997, 10, -4 }, { -21592, 10, -4 }, { 10737, 10, -4 }, { 17483, 10, -4 }, { -6853, 10, -4 }, { 208, 10, -4 }, { -524, 10, -4 }, { 17093, 10, -4 }, { 2985, 10, -4 }, { -6628, 10, -4 }, { -19576, 10, -4 }, { -2755, 10, -4 }, { -31596, 10, -4 }, { -1901, 10, -3 }, { -22371, 10, -4 }, { 24939, 10, -4 }, { 1828, 10, -3 }, { 10544, 10, -4 }, { 29798, 10, -4 }, { -19639, 10, -4 } }, z { { 1903, 10, -4 }, { 356, 10, -3 }, { -6031, 10, -4 }, { -3657, 10, -4 }, { -10185, 10, -4 }, { 12129, 10, -4 }, { 3509, 10, -4 }, { -1964, 10, -4 }, { 5835, 10, -4 }, { 6317, 10, -4 }, { -1668, 10, -4 }, { -17206, 10, -4 }, { 3208, 10, -4 }, { 1347, 10, -4 }, { 178, 10, -3 }, { 1124, 10, -4 }, { 16643, 10, -4 }, { 17081, 10, -4 }, { 9675, 10, -4 }, { -12459, 10, -4 }, { -20104, 10, -4 }, { -2227, 10, -3 }, { -21268, 10, -4 }, { -855, 10, -4 }, { 24, 10, -3 }, { 1414, 10, -3 }, { -428, 10, -4 }, { 12347, 10, -4 }, { 649, 10, -4 }, { -3515, 10, -4 }, { -8362, 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 "00443EB600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 318388, 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 { 61011, 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 18408321055919921497", "107287 299 18059021686526725642", "11132069 177 18129094692072567882", "12932764 1 18338531741564223843", "13140716 1 18267871579381055481", "13296908 3 18343024345969776043", "13380535 76 18338515360775488242", "14325111 11 18410009918517160512", "14648413 74 18265615381636844849", "15219456 202 18411139099773664505", "15375462 6 18335421291709166342", "15442244 35 18194680358948361696", "15775835 57 18188776037130750188", "16945 1 18267016335465279786", "17844478 74 18335714870336416027", "18186145 218 18270692964862084394", "20645477 70 18200871773470535079", "21501502 16 18411415077234434275", "21524375 3 18128255799577342648", "22802520 49 18265341611979201585", "2334 1 18411702075591939137", "23402539 116 18337942501910047652", "23419403 2 16113968806689439258", "23532345 88 18412821374297786078", "23557571 272 18411987957331877933", "23559900 14 18196931064184417378", "2748010 2 18411984620004904857", "2871803 45 18341603876031786847", "3248919 1 17023195919736226107", "58051976 378 18340483468976353678", "6049 1 18338816519412775259", "7364860 26 18341334396993802578", "74978 22 18267023847500184977", "7832392 63 18264489473071917949", "93112 12 18339078164430638749", "9709674 26 18409169913235424867" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29879, 10, -2 }, { 639, 10, -2 }, { 225, 10, -2 }, { 102, 10, -2 }, { 177, 10, -2 }, { 36, 10, -2 }, { 28, 10, -2 }, { 97, 10, -2 }, { 7, 10, -2 }, { -27, 10, -2 }, { 17, 10, -2 }, { 3, 10, -2 }, { -29, 10, -2 }, { 24, 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 { 591131, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 18, 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 { 3, 102, 27, 34, 54, 63, 136, 132, 108, 127, 103, 115, 73, 98, 107, 104, 79, 137, 105, 110, 96, 29, 123, 36, 28, 97, 70, 78, 64, 111, 32, 59, 135, 23, 19, 120, 121, 130, 139, 93, 109, 41, 92, 11, 22, 77, 83, 42, 8, 74, 82, 128, 72, 112, 53, 15, 88, 125, 90, 52, 138, 101, 131, 14, 89, 87, 60, 122, 134, 75, 66, 100, 46, 116, 85, 133, 80, 7, 68, 1, 140, 58, 91, 13, 71, 39, 119, 126, 118, 124, 48, 33, 47, 31, 129, 61, 25, 67, 113, 5, 45, 81, 94, 86, 84, 30, 6, 44, 21, 51, 117, 114, 9, 26, 106, 55, 24, 12, 2, 76, 38, 16, 17, 95, 37, 4, 57, 20, 99, 10, 43, 69, 40, 50, 35, 49, 18, 65, 62, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "18", "1 -0.46", "10 0.5", "11 0.06", "14 0.66", "15 0.28", "16 0.66", "19 0.36", "2 -0.65", "29 0.5", "3 -0.68", "30 0.4", "31 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "7 -0.9", "8 0.23", "9 0.33" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "3 2 4 14 anion", "3 5 6 16 anion", "3 8 12 13 hydrophobe", "5 1 7 8 9 10 rings" } } }, count { heavy-atom 16, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }