PC-Compound ::= { id { id cid 51865777 }, 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, 57, 58, 59, 60, 61, 62, 63, 64 }, element { s, o, o, o, n, n, n, c, c, c, c, c, c, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 24, 17, 28, 31, 30, 32, 8, 9, 10, 33, 11, 17, 47, 22, 24, 11, 12, 34, 14, 37, 38, 13, 35, 36, 39, 40, 15, 16, 41, 42, 46, 43, 44, 45, 18, 48, 19, 49, 21, 20, 50, 20, 51, 52, 22, 53, 54, 23, 55, 25, 26, 27, 28, 56, 29, 57, 30, 30, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 12, below 34, parity clockwise, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -30649, 10, -4 }, { 17938, 10, -4 }, { -37099, 10, -4 }, { -63024, 10, -4 }, { 22515, 10, -4 }, { 22449, 10, -4 }, { -16514, 10, -4 }, { 34126, 10, -4 }, { 16901, 10, -4 }, { 25942, 10, -4 }, { 34761, 10, -4 }, { 47141, 10, -4 }, { 13627, 10, -4 }, { 12908, 10, -4 }, { 50904, 10, -4 }, { 55385, 10, -4 }, { 1496, 10, -3 }, { 6291, 10, -3 }, { 67392, 10, -4 }, { 71155, 10, -4 }, { 2526, 10, -4 }, { -1024, 10, -3 }, { -16409, 10, -4 }, { -27373, 10, -4 }, { -36544, 10, -4 }, { -32398, 10, -4 }, { -49555, 10, -4 }, { -41263, 10, -4 }, { -5842, 10, -3 }, { -54274, 10, -4 }, { -23648, 10, -4 }, { -76132, 10, -4 }, { 14994, 10, -4 }, { 32307, 10, -4 }, { 33737, 10, -4 }, { 29242, 10, -4 }, { 24145, 10, -4 }, { 78, 10, -2 }, { 42544, 10, -4 }, { 37146, 10, -4 }, { 15359, 10, -4 }, { 11363, 10, -4 }, { 5947, 10, -4 }, { 21345, 10, -4 }, { 7819, 10, -4 }, { 4819, 10, -4 }, { 19455, 10, -4 }, { 44651, 10, -4 }, { 5292, 10, -3 }, { 6585, 10, -3 }, { 73798, 10, -4 }, { 80501, 10, -4 }, { 1916, 10, -4 }, { 3493, 10, -4 }, { -13354, 10, -4 }, { -2217, 10, -3 }, { -53486, 10, -4 }, { -68382, 10, -4 }, { -21945, 10, -4 }, { -16474, 10, -4 }, { -22065, 10, -4 }, { -8173, 10, -3 }, { -8145, 10, -3 }, { -7593, 10, -3 } }, y { { -31478, 10, -4 }, { -32704, 10, -4 }, { 29103, 10, -4 }, { 25364, 10, -4 }, { 5141, 10, -4 }, { -19707, 10, -4 }, { -18234, 10, -4 }, { 1316, 10, -4 }, { 18579, 10, -4 }, { 4291, 10, -4 }, { -13969, 10, -4 }, { 7345, 10, -4 }, { 7452, 10, -4 }, { 18484, 10, -4 }, { 20092, 10, -4 }, { 156, 10, -4 }, { -28724, 10, -4 }, { 25648, 10, -4 }, { 5712, 10, -4 }, { 18458, 10, -4 }, { -33201, 10, -4 }, { -30357, 10, -4 }, { -3886, 10, -3 }, { -17726, 10, -4 }, { -6585, 10, -4 }, { 605, 10, -3 }, { -846, 10, -3 }, { 16812, 10, -4 }, { 2301, 10, -4 }, { 14936, 10, -4 }, { 3017, 10, -3 }, { 22596, 10, -4 }, { -1666, 10, -4 }, { 4614, 10, -4 }, { 11555, 10, -4 }, { -5908, 10, -4 }, { 26413, 10, -4 }, { 20155, 10, -4 }, { -16993, 10, -4 }, { -1875, 10, -3 }, { 4534, 10, -4 }, { 18157, 10, -4 }, { 2674, 10, -3 }, { 20274, 10, -4 }, { 9233, 10, -4 }, { 1974, 10, -4 }, { -1721, 10, -3 }, { 25789, 10, -4 }, { -9696, 10, -4 }, { 35565, 10, -4 }, { 136, 10, -4 }, { 22786, 10, -4 }, { -2852, 10, -3 }, { -43986, 10, -4 }, { -48729, 10, -4 }, { 7032, 10, -4 }, { -18074, 10, -4 }, { 101, 10, -4 }, { 24083, 10, -4 }, { 27996, 10, -4 }, { 40604, 10, -4 }, { 32003, 10, -4 }, { 15537, 10, -4 }, { 19338, 10, -4 } }, z { { -10006, 10, -4 }, { -621, 10, -3 }, { 7149, 10, -4 }, { -2153, 10, -4 }, { -1855, 10, -4 }, { 12496, 10, -4 }, { 7113, 10, -4 }, { 6875, 10, -4 }, { 1826, 10, -4 }, { -16454, 10, -4 }, { 7728, 10, -4 }, { 2078, 10, -4 }, { -24656, 10, -4 }, { 16419, 10, -4 }, { 6313, 10, -4 }, { -6577, 10, -4 }, { 5022, 10, -4 }, { 1892, 10, -4 }, { -10996, 10, -4 }, { -6762, 10, -4 }, { 12463, 10, -4 }, { 5002, 10, -4 }, { -3936, 10, -4 }, { -277, 10, -4 }, { -748, 10, -4 }, { 3464, 10, -4 }, { -5413, 10, -4 }, { 3007, 10, -4 }, { -5867, 10, -4 }, { -1658, 10, -4 }, { 11774, 10, -4 }, { -7051, 10, -4 }, { -115, 10, -4 }, { 17124, 10, -4 }, { -18919, 10, -4 }, { -18608, 10, -4 }, { -56, 10, -3 }, { -4014, 10, -4 }, { 14842, 10, -4 }, { -1796, 10, -4 }, { -35076, 10, -4 }, { -2483, 10, -3 }, { 18281, 10, -4 }, { 23144, 10, -4 }, { 19324, 10, -4 }, { -21141, 10, -4 }, { 21873, 10, -4 }, { 13127, 10, -4 }, { -10349, 10, -4 }, { 5203, 10, -4 }, { -17768, 10, -4 }, { -10208, 10, -4 }, { 22357, 10, -4 }, { 14215, 10, -4 }, { -7113, 10, -4 }, { 6956, 10, -4 }, { -8576, 10, -4 }, { -9547, 10, -4 }, { 2072, 10, -3 }, { 379, 10, -3 }, { 14695, 10, -4 }, { -6765, 10, -4 }, { -581, 10, -4 }, { -17507, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031768B100000013" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1008894, 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 { 50753, 10, -3 } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62984, 10, -2 }, { 1756, 10, -2 }, { 477, 10, -2 }, { 137, 10, -2 }, { 25, 10, -1 }, { 305, 10, -2 }, { 38, 10, -2 }, { -1651, 10, -2 }, { 442, 10, -2 }, { -38, 10, -1 }, { -9, 10, -1 }, { 82, 10, -2 }, { -11, 10, -2 }, { -66, 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 { 1310247, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 362, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 19, 56, 37, 2, 33, 30, 1, 108, 83, 123, 109, 70, 60, 5, 45, 93, 94, 103, 126, 35, 8, 106, 3, 15, 75, 121, 31, 64, 76, 127, 91, 87, 122, 80, 101, 12, 63, 17, 79, 133, 20, 26, 51, 120, 71, 53, 68, 114, 125, 54, 59, 119, 81, 32, 107, 65, 40, 9, 98, 99, 55, 129, 49, 131, 117, 57, 92, 14, 132, 38, 135, 43, 74, 24, 77, 44, 97, 10, 116, 104, 48, 16, 110, 82, 89, 115, 134, 4, 113, 73, 25, 61, 69, 11, 130, 34, 128, 86, 47, 85, 72, 67, 7, 41, 28, 90, 66, 27, 96, 13, 137, 6, 23, 105, 112, 18, 46, 22, 124, 95, 62, 118, 42, 50, 84, 21, 39, 52, 111, 29, 78, 36, 58, 88, 102, 100, 136 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.08", "10 0.5", "11 0.3", "12 -0.14", "15 -0.15", "16 -0.15", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.24", "22 0.05", "23 -0.11", "24 0.33", "25 0.05", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 0.08", "31 0.28", "32 0.28", "33 0.45", "4 -0.36", "47 0.37", "48 0.15", "49 0.15", "5 -0.96", "50 0.15", "51 0.15", "52 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.73", "7 -0.57", "8 0.65", "9 0.5" } }, { 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 { 12, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "5 1 7 22 23 24 rings", "6 12 15 16 18 19 20 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }