PC-Compounds ::= { { id { id cid 5366546 }, 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, 49, 50, 51, 52, 53, 54, 55, 56 }, element { o, o, o, 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, 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, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 7, 14, 19, 20, 19, 5, 6, 23, 24, 7, 25, 26, 8, 27, 28, 10, 11, 9, 12, 29, 13, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 15, 41, 42, 43, 44, 16, 45, 17, 18, 46, 47, 48, 19, 49, 21, 22, 50, 51, 52, 53, 54, 55, 56 }, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 12, below 29, parity any, type tetrahedral }, planar { left 13, ltop 9, lbottom 41, right 15, rtop 45, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 17, right 18, rtop 49, rbottom 19, parity opposite, type planar } }, 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, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -5487, 10, -3 }, { 39615, 10, -4 }, { 52631, 10, -4 }, { -32836, 10, -4 }, { -37324, 10, -4 }, { -26932, 10, -4 }, { -43616, 10, -4 }, { -22018, 10, -4 }, { -12195, 10, -4 }, { -33458, 10, -4 }, { -48574, 10, -4 }, { -16128, 10, -4 }, { 712, 10, -4 }, { -64772, 10, -4 }, { 12755, 10, -4 }, { 25382, 10, -4 }, { 34969, 10, -4 }, { 28977, 10, -4 }, { 41935, 10, -4 }, { 51079, 10, -4 }, { 57953, 10, -4 }, { 46716, 10, -4 }, { -25278, 10, -4 }, { -41251, 10, -4 }, { -28522, 10, -4 }, { -43995, 10, -4 }, { -34545, 10, -4 }, { -18662, 10, -4 }, { -30836, 10, -4 }, { -17062, 10, -4 }, { -10014, 10, -4 }, { -31332, 10, -4 }, { -24062, 10, -4 }, { -37517, 10, -4 }, { -53787, 10, -4 }, { -40144, 10, -4 }, { -55386, 10, -4 }, { -12839, 10, -4 }, { -23638, 10, -4 }, { -7556, 10, -4 }, { -6, 10, -3 }, { -73141, 10, -4 }, { -68927, 10, -4 }, { -61621, 10, -4 }, { 13397, 10, -4 }, { 40595, 10, -4 }, { 29669, 10, -4 }, { 41974, 10, -4 }, { 219, 10, -2 }, { 58153, 10, -4 }, { 51065, 10, -4 }, { 6669, 10, -3 }, { 6123, 10, -3 }, { 39429, 10, -4 }, { 55239, 10, -4 }, { 41768, 10, -4 } }, y { { 13879, 10, -4 }, { 14439, 10, -4 }, { -4552, 10, -4 }, { -419, 10, -3 }, { 8358, 10, -4 }, { -14608, 10, -4 }, { 19297, 10, -4 }, { -27423, 10, -4 }, { -24937, 10, -4 }, { 23999, 10, -4 }, { 31271, 10, -4 }, { -37073, 10, -4 }, { -18146, 10, -4 }, { 9284, 10, -4 }, { -23989, 10, -4 }, { -17677, 10, -4 }, { -27049, 10, -4 }, { -4931, 10, -4 }, { 125, 10, -3 }, { 22076, 10, -4 }, { 27483, 10, -4 }, { 33238, 10, -4 }, { -1322, 10, -4 }, { -8617, 10, -4 }, { 12652, 10, -4 }, { 5459, 10, -4 }, { -17345, 10, -4 }, { -10071, 10, -4 }, { -32343, 10, -4 }, { -19062, 10, -4 }, { -34626, 10, -4 }, { 16229, 10, -4 }, { 27236, 10, -4 }, { 32433, 10, -4 }, { 28312, 10, -4 }, { 37489, 10, -4 }, { 37564, 10, -4 }, { -46368, 10, -4 }, { -39685, 10, -4 }, { -3269, 10, -3 }, { -7906, 10, -4 }, { 5768, 10, -4 }, { 17114, 10, -4 }, { 601, 10, -4 }, { -34271, 10, -4 }, { -22129, 10, -4 }, { -35337, 10, -4 }, { -3137, 10, -3 }, { 1772, 10, -4 }, { 15806, 10, -4 }, { 33631, 10, -4 }, { 33536, 10, -4 }, { 19312, 10, -4 }, { 39807, 10, -4 }, { 39268, 10, -4 }, { 29074, 10, -4 } }, z { { -8344, 10, -4 }, { 64, 10, -3 }, { -979, 10, -4 }, { -146, 10, -4 }, { 7479, 10, -4 }, { 9421, 10, -4 }, { -1397, 10, -4 }, { 2388, 10, -4 }, { -9256, 10, -4 }, { -11859, 10, -4 }, { 672, 10, -3 }, { 12748, 10, -4 }, { -5559, 10, -4 }, { 711, 10, -4 }, { -6571, 10, -4 }, { -3077, 10, -4 }, { 3821, 10, -4 }, { -5468, 10, -4 }, { -1789, 10, -4 }, { 4532, 10, -4 }, { -7915, 10, -4 }, { 13899, 10, -4 }, { -7495, 10, -4 }, { -5586, 10, -4 }, { 12473, 10, -4 }, { 15674, 10, -4 }, { 16841, 10, -4 }, { 15029, 10, -4 }, { -1944, 10, -4 }, { -17123, 10, -4 }, { -13954, 10, -4 }, { -19273, 10, -4 }, { -7265, 10, -4 }, { -17579, 10, -4 }, { 15885, 10, -4 }, { 9954, 10, -4 }, { 878, 10, -4 }, { 7981, 10, -4 }, { 20282, 10, -4 }, { 17964, 10, -4 }, { -1985, 10, -4 }, { -543, 10, -3 }, { 7085, 10, -4 }, { 6536, 10, -4 }, { -10064, 10, -4 }, { 1182, 10, -3 }, { 8674, 10, -4 }, { -3404, 10, -4 }, { -10308, 10, -4 }, { 10109, 10, -4 }, { -13813, 10, -4 }, { -5314, 10, -4 }, { -14427, 10, -4 }, { 9023, 10, -4 }, { 17174, 10, -4 }, { 22739, 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 "0051E31200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 543668, 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 { 40674, 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 { "12107183 9 18262225626603234690", "12596602 18 14780419789442896949", "13103583 49 12469220999520069735", "133061 13 18115289090899513829", "13402501 40 18410575059226045829", "14216079 64 8934998162421370345", "14251764 38 18269275656040967897", "14251764 75 18341342093432811641", "14429114 114 18270116799801637713", "14739800 52 18187919539380307419", "15142526 21 18335422305891673883", "1768 210 18199168728785731293", "17834072 32 18339927021809387031", "17868525 174 18339074892494059354", "21302155 148 18263091053464384588", "21315764 268 18189332373129999983", "21388113 180 18412268306916120815", "21401589 2 18408612465630696523", "23559900 14 18270685238654587246", "2838139 119 18340764858328291447", "3246875 12 18409452505757999555", "4371632 12 16628250363839317977", "437795 96 18335128838776098149", "5104073 3 18113891706826906282", "7288768 16 18113898299000240755", "7808743 9 18337951289518851202" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43514, 10, -2 }, { 1559, 10, -2 }, { 518, 10, -2 }, { 11, 10, -1 }, { 199, 10, -2 }, { 8, 10, -2 }, { -11, 10, -2 }, { -1727, 10, -2 }, { -42, 10, -2 }, { 86, 10, -2 }, { -98, 10, -2 }, { -9, 10, -2 }, { -14, 10, -2 }, { 135, 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 { 831757, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2688, 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 { 2, 69, 76, 50, 86, 39, 31, 59, 7, 65, 26, 30, 35, 8, 88, 78, 61, 46, 68, 74, 32, 13, 24, 17, 38, 56, 20, 12, 10, 9, 45, 84, 25, 49, 64, 47, 83, 22, 72, 54, 52, 11, 55, 85, 5, 42, 81, 16, 40, 1, 82, 44, 79, 36, 41, 51, 48, 77, 23, 19, 67, 27, 58, 80, 28, 3, 66, 33, 62, 4, 57, 15, 43, 6, 37, 73, 71, 63, 60, 75, 87, 53, 29, 21, 18, 70, 14, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.56", "13 -0.29", "14 0.28", "15 -0.15", "16 -0.14", "17 0.14", "18 -0.14", "19 0.71", "2 -0.43", "20 0.28", "3 -0.57", "41 0.15", "45 0.15", "49 0.15", "7 0.28", "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 { 11, 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 { "8", "1 1 acceptor", "1 12 hydrophobe", "1 17 hydrophobe", "1 3 acceptor", "3 20 21 22 hydrophobe", "3 4 5 6 hydrophobe", "3 7 10 11 hydrophobe", "3 8 9 13 hydrophobe" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }