PC-Compounds ::= { { id { id cid 65750 }, 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, 43, 44, 45, 46 }, element { cl, s, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23 }, aid2 { 20, 12, 13, 6, 8, 9, 7, 10, 11, 6, 7, 24, 25, 26, 27, 28, 29, 12, 14, 13, 15, 16, 30, 31, 17, 32, 33, 18, 19, 20, 34, 21, 35, 36, 37, 38, 39, 40, 41, 22, 42, 23, 43, 22, 23, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -50454, 10, -4 }, { -11878, 10, -4 }, { -4027, 10, -4 }, { 25026, 10, -4 }, { 2743, 10, -4 }, { 142, 10, -3 }, { 11506, 10, -4 }, { -17376, 10, -4 }, { 4248, 10, -4 }, { 31519, 10, -4 }, { 32966, 10, -4 }, { -22193, 10, -4 }, { 1573, 10, -4 }, { -26525, 10, -4 }, { 15258, 10, -4 }, { 45346, 10, -4 }, { 26487, 10, -4 }, { -35464, 10, -4 }, { 977, 10, -3 }, { -39719, 10, -4 }, { 23343, 10, -4 }, { -44183, 10, -4 }, { 20615, 10, -4 }, { 6157, 10, -4 }, { -7085, 10, -4 }, { -4757, 10, -4 }, { 11315, 10, -4 }, { 1167, 10, -3 }, { 6413, 10, -4 }, { 32151, 10, -4 }, { 26021, 10, -4 }, { 34622, 10, -4 }, { 42787, 10, -4 }, { -23646, 10, -4 }, { 17743, 10, -4 }, { 45283, 10, -4 }, { 52674, 10, -4 }, { 48991, 10, -4 }, { 23582, 10, -4 }, { 17787, 10, -4 }, { 33653, 10, -4 }, { -39155, 10, -4 }, { 7779, 10, -4 }, { 31677, 10, -4 }, { -54399, 10, -4 }, { 26859, 10, -4 } }, y { { -22629, 10, -4 }, { 21742, 10, -4 }, { 248, 10, -4 }, { -16163, 10, -4 }, { -23187, 10, -4 }, { -11765, 10, -4 }, { -19991, 10, -4 }, { -372, 10, -4 }, { 11754, 10, -4 }, { -26988, 10, -4 }, { -12606, 10, -4 }, { 8969, 10, -4 }, { 22298, 10, -4 }, { -10063, 10, -4 }, { 13369, 10, -4 }, { -22974, 10, -4 }, { -1414, 10, -4 }, { 8352, 10, -4 }, { 33721, 10, -4 }, { -10599, 10, -4 }, { 24764, 10, -4 }, { -1403, 10, -4 }, { 34935, 10, -4 }, { -32218, 10, -4 }, { -26078, 10, -4 }, { -14765, 10, -4 }, { -10602, 10, -4 }, { -2875, 10, -3 }, { -12034, 10, -4 }, { -36197, 10, -4 }, { -29376, 10, -4 }, { -21242, 10, -4 }, { -8809, 10, -4 }, { -17373, 10, -4 }, { 6247, 10, -4 }, { -13172, 10, -4 }, { -22842, 10, -4 }, { -30247, 10, -4 }, { 6951, 10, -4 }, { -474, 10, -3 }, { 2508, 10, -4 }, { 15493, 10, -4 }, { 41817, 10, -4 }, { 25703, 10, -4 }, { -1661, 10, -4 }, { 43811, 10, -4 } }, z { { -8542, 10, -4 }, { 13892, 10, -4 }, { -7153, 10, -4 }, { 4723, 10, -4 }, { -3542, 10, -4 }, { -13611, 10, -4 }, { 8608, 10, -4 }, { -2415, 10, -4 }, { -6733, 10, -4 }, { -2694, 10, -4 }, { 16497, 10, -4 }, { 6968, 10, -4 }, { 2221, 10, -4 }, { -7085, 10, -4 }, { -15427, 10, -4 }, { -7401, 10, -4 }, { 24384, 10, -4 }, { 11579, 10, -4 }, { 2547, 10, -4 }, { -2507, 10, -4 }, { -15095, 10, -4 }, { 6861, 10, -4 }, { -6076, 10, -4 }, { -8723, 10, -4 }, { 351, 10, -4 }, { -22158, 10, -4 }, { -18015, 10, -4 }, { 15235, 10, -4 }, { 14118, 10, -4 }, { 3241, 10, -4 }, { -11838, 10, -4 }, { 23062, 10, -4 }, { 13495, 10, -4 }, { -14591, 10, -4 }, { -23219, 10, -4 }, { -12293, 10, -4 }, { 725, 10, -4 }, { -14745, 10, -4 }, { 1796, 10, -3 }, { 30124, 10, -4 }, { 31693, 10, -4 }, { 18915, 10, -4 }, { 954, 10, -3 }, { -21997, 10, -4 }, { 10555, 10, -4 }, { -5783, 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 "000100D600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 691239, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25402, 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 { "1100329 8 18336550516032173938", "11578080 2 17748821891394762533", "12156800 1 16054383149471434024", "12553582 1 18189335675717536715", "12644460 14 18266201542063207889", "12788726 201 17463972354516203248", "13004483 165 17685207279763873603", "13009979 54 18059306378539442755", "13083527 12 18336531803175474853", "133893 2 17894923952652942773", "14178342 30 17916314853177784251", "14251757 17 11819852721335492049", "14787075 74 18113631066514872062", "14955137 171 18194142753581577955", "15475509 35 17241917366204391937", "1813 80 18261665987562578794", "18222031 100 18337664231053409951", "20600515 1 17985556545764400181", "21033648 29 17697868177706716201", "21421861 104 18268172923499229529", "21524375 3 18053394480679336701", "22112679 90 18124617308925753989", "23419403 2 17678150794203700117", "23559900 14 18413101771549032475", "25147074 1 18130516305774955643", "35225 105 16889799016000538224", "394222 165 18265624370945743457", "621550 5 17844248424413506682", "6287921 2 18272930497322089114", "7471813 234 18272922839316279359", "81228 2 17614839613311790229", "90316 7 17975975362705938297" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 46909, 10, -2 }, { 764, 10, -2 }, { 411, 10, -2 }, { 167, 10, -2 }, { 598, 10, -2 }, { 176, 10, -2 }, { -55, 10, -2 }, { -584, 10, -2 }, { -23, 10, -2 }, { -352, 10, -2 }, { 67, 10, -2 }, { -108, 10, -2 }, { 21, 10, -2 }, { -176, 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 { 96724, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2709, 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 { 3, 18, 25, 33, 9, 32, 5, 29, 27, 8, 22, 17, 31, 26, 21, 34, 10, 2, 4, 30, 23, 24, 11, 35, 19, 6, 16, 20, 1, 28, 14, 13, 7, 12, 15 } } } } }, 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 -0.18", "10 0.27", "11 0.27", "12 0.1", "13 0.1", "14 -0.15", "15 -0.15", "18 -0.15", "19 -0.15", "2 -0.2", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.57", "34 0.15", "35 0.15", "4 -0.81", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "6 0.37", "7 0.27", "8 0.1", "9 0.1" } }, { 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 { 64, 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 { "5", "1 3 cation", "1 4 cation", "6 2 3 8 9 12 13 rings", "6 8 12 14 18 20 22 rings", "6 9 13 15 19 21 23 rings" } } }, count { heavy-atom 23, 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 } } }