PC-Compounds ::= { { id { id cid 22692 }, 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, 47, 48 }, element { o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18 }, aid2 { 14, 16, 17, 48, 16, 5, 6, 19, 20, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 39, 40, 41, 42, 43, 17, 18, 44, 45, 46, 47 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 2, top 16, bottom 18, below 44, 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, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 48369, 10, -4 }, { 84059, 10, -4 }, { 62011, 10, -4 }, { -2657, 10, -3 }, { -39641, 10, -4 }, { -14065, 10, -4 }, { -52538, 10, -4 }, { -1003, 10, -4 }, { -65248, 10, -4 }, { 11508, 10, -4 }, { -78125, 10, -4 }, { 24252, 10, -4 }, { -9084, 10, -3 }, { 36874, 10, -4 }, { -103317, 10, -4 }, { 60456, 10, -4 }, { 71742, 10, -4 }, { 72077, 10, -4 }, { -26439, 10, -4 }, { -26333, 10, -4 }, { -39421, 10, -4 }, { -40008, 10, -4 }, { -14183, 10, -4 }, { -14358, 10, -4 }, { -52689, 10, -4 }, { -52458, 10, -4 }, { -658, 10, -4 }, { -98, 10, -3 }, { -65035, 10, -4 }, { -65356, 10, -4 }, { 11665, 10, -4 }, { 11172, 10, -4 }, { -78392, 10, -4 }, { -77908, 10, -4 }, { 24549, 10, -4 }, { 24206, 10, -4 }, { -90935, 10, -4 }, { -90985, 10, -4 }, { 36918, 10, -4 }, { 37129, 10, -4 }, { -10366, 10, -3 }, { -112297, 10, -4 }, { -103611, 10, -4 }, { 706, 10, -2 }, { 73173, 10, -4 }, { 62941, 10, -4 }, { 80641, 10, -4 }, { 91035, 10, -4 } }, y { { -2378, 10, -4 }, { 1245, 10, -4 }, { 15566, 10, -4 }, { -3993, 10, -4 }, { 3721, 10, -4 }, { 4544, 10, -4 }, { -4476, 10, -4 }, { -3143, 10, -4 }, { 3899, 10, -4 }, { 5449, 10, -4 }, { -4139, 10, -4 }, { -2642, 10, -4 }, { 4249, 10, -4 }, { 5618, 10, -4 }, { -4342, 10, -4 }, { 387, 10, -3 }, { -5737, 10, -4 }, { -17309, 10, -4 }, { -807, 10, -3 }, { -1256, 10, -3 }, { 8353, 10, -4 }, { 1197, 10, -3 }, { 8524, 10, -4 }, { 13175, 10, -4 }, { -937, 10, -3 }, { -12462, 10, -4 }, { -117, 10, -2 }, { -7237, 10, -4 }, { 12187, 10, -4 }, { 8386, 10, -4 }, { 9359, 10, -4 }, { 14071, 10, -4 }, { -12336, 10, -4 }, { -8764, 10, -4 }, { -11445, 10, -4 }, { -6542, 10, -4 }, { 12102, 10, -4 }, { 9215, 10, -4 }, { 14174, 10, -4 }, { 9338, 10, -4 }, { -12071, 10, -4 }, { 1839, 10, -4 }, { -9252, 10, -4 }, { -9197, 10, -4 }, { -13675, 10, -4 }, { -23312, 10, -4 }, { -23836, 10, -4 }, { -4626, 10, -4 } }, z { { -201, 10, -3 }, { -2565, 10, -4 }, { 2869, 10, -4 }, { -1158, 10, -4 }, { 96, 10, -3 }, { 1077, 10, -4 }, { -254, 10, -4 }, { -1165, 10, -4 }, { 1372, 10, -4 }, { 831, 10, -4 }, { -719, 10, -4 }, { -1803, 10, -4 }, { 634, 10, -4 }, { 369, 10, -4 }, { -776, 10, -4 }, { -396, 10, -4 }, { -3549, 10, -4 }, { 6281, 10, -4 }, { -11339, 10, -4 }, { 5689, 10, -4 }, { 10908, 10, -4 }, { -627, 10, -3 }, { 11299, 10, -4 }, { -5688, 10, -4 }, { -1007, 10, -3 }, { 7263, 10, -4 }, { 5691, 10, -4 }, { -11344, 10, -4 }, { -5812, 10, -4 }, { 1138, 10, -3 }, { 11074, 10, -4 }, { -5936, 10, -4 }, { 657, 10, -3 }, { -10665, 10, -4 }, { 474, 10, -3 }, { -12058, 10, -4 }, { -701, 10, -3 }, { 10404, 10, -4 }, { -6489, 10, -4 }, { 10681, 10, -4 }, { 6968, 10, -4 }, { 195, 10, -4 }, { -10556, 10, -4 }, { -13874, 10, -4 }, { 16563, 10, -4 }, { 5762, 10, -4 }, { 4282, 10, -4 }, { -5948, 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 "000058A400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 37401, 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 { 20305, 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 { "11315181 36 17989491845032452011", "11638347 137 18408887313014147346", "13885169 127 18334858295249881885", "14123256 10 14908183045265100299", "14251764 18 17988646281139440355", "14251764 46 17775567537246089062", "14428016 248 10953460704949909623", "15510794 2 18114186341841868115", "155225 1 10159687007577689162", "20621476 8 18113898256514265071", "21095086 128 18334574647003869211", "21150785 3 8286200548151807725", "21315763 28 18411700980581344633", "21362267 20 18410292558613125219", "21362267 313 15410347537685171503", "22224240 67 17822009826667876291", "232437 2 18411700994051627039", "23521765 1 18342176670208174533", "23581129 1 18409449189051203597", "28498 318 18260547805411312599", "33684 2 18410855460133436547", "5283156 175 18410856551055136236", "59682541 35 11672058658248939535", "67123 10 18342176679035440519", "8209 1 18410575089306225365" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35282, 10, -2 }, { 3554, 10, -2 }, { 103, 10, -2 }, { 65, 10, -2 }, { 322, 10, -1 }, { 11, 10, -2 }, { 1, 10, -2 }, { 422, 10, -2 }, { 1, 10, -2 }, { -171, 10, -2 }, { 13, 10, -2 }, { -15, 10, -2 }, { 4, 10, -2 }, { -31, 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 { 64563, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2241, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 76, 17, 117, 84, 92, 74, 121, 102, 58, 40, 41, 122, 22, 42, 81, 55, 16, 96, 46, 107, 19, 60, 86, 70, 66, 44, 49, 30, 68, 103, 64, 38, 7, 99, 100, 87, 120, 98, 95, 75, 25, 21, 34, 18, 91, 110, 45, 89, 72, 51, 116, 47, 5, 23, 10, 128, 61, 73, 24, 9, 52, 129, 115, 11, 35, 97, 85, 80, 39, 8, 54, 56, 109, 119, 15, 71, 79, 62, 50, 48, 108, 78, 113, 2, 125, 27, 57, 53, 106, 94, 14, 88, 69, 111, 59, 118, 43, 105, 101, 4, 36, 32, 123, 130, 31, 3, 124, 112, 114, 90, 65, 82, 6, 33, 29, 93, 63, 77, 127, 12, 126, 20, 104, 67, 26, 28, 83, 37, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.43", "14 0.28", "16 0.66", "17 0.34", "2 -0.68", "3 -0.57", "48 0.4" } }, { 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 { 13, 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 { "4", "1 15 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor" } } }, 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 } } }