PC-Compounds ::= { { id { id cid 57836821 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 5, 6, 12, 37, 12, 16, 52, 6, 7, 25, 9, 26, 8, 27, 28, 10, 29, 30, 11, 31, 12, 32, 33, 13, 34, 14, 35, 15, 36, 18, 38, 17, 19, 39, 21, 40, 41, 20, 42, 22, 43, 23, 47, 48, 44, 45, 46, 24, 49, 24, 50, 51 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 9, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 17, bottom 19, below 39, parity any, type tetrahedral }, planar { left 9, ltop 6, lbottom 31, right 11, rtop 34, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 11, lbottom 35, right 14, rtop 36, rbottom 15, parity opposite, type planar }, planar { left 15, ltop 14, lbottom 38, right 18, rtop 20, rbottom 42, parity same, type planar }, planar { left 19, ltop 16, lbottom 43, right 22, rtop 49, rbottom 24, parity opposite, type planar }, planar { left 23, ltop 20, lbottom 50, right 24, rtop 22, rbottom 51, parity same, 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 }, conformers { { x { { 4347, 10, -3 }, { 21716, 10, -4 }, { 21102, 10, -4 }, { -6606, 10, -4 }, { 38412, 10, -4 }, { 32204, 10, -4 }, { 47593, 10, -4 }, { 4043, 10, -3 }, { 18576, 10, -4 }, { 31436, 10, -4 }, { 7202, 10, -4 }, { 24299, 10, -4 }, { -5951, 10, -4 }, { -17274, 10, -4 }, { -30408, 10, -4 }, { -10282, 10, -4 }, { -5518, 10, -4 }, { -42191, 10, -4 }, { -25179, 10, -4 }, { -44636, 10, -4 }, { -8023, 10, -4 }, { -31907, 10, -4 }, { -52206, 10, -4 }, { -46261, 10, -4 }, { 33523, 10, -4 }, { 34223, 10, -4 }, { 54074, 10, -4 }, { 54247, 10, -4 }, { 47907, 10, -4 }, { 34414, 10, -4 }, { 18008, 10, -4 }, { 37562, 10, -4 }, { 237, 10, -2 }, { 7771, 10, -4 }, { -6415, 10, -4 }, { -16584, 10, -4 }, { 17018, 10, -4 }, { -30685, 10, -4 }, { -5109, 10, -4 }, { -10231, 10, -4 }, { 5236, 10, -4 }, { -51149, 10, -4 }, { -3103, 10, -3 }, { -3801, 10, -4 }, { -18724, 10, -4 }, { -332, 10, -3 }, { -50946, 10, -4 }, { -35636, 10, -4 }, { -25717, 10, -4 }, { -63065, 10, -4 }, { -52408, 10, -4 }, { -9129, 10, -4 } }, y { { 27453, 10, -4 }, { -36331, 10, -4 }, { -23846, 10, -4 }, { -34538, 10, -4 }, { 14174, 10, -4 }, { 25995, 10, -4 }, { 5079, 10, -4 }, { -5764, 10, -4 }, { 30066, 10, -4 }, { -14708, 10, -4 }, { 24748, 10, -4 }, { -25114, 10, -4 }, { 29081, 10, -4 }, { 23705, 10, -4 }, { 28009, 10, -4 }, { -23304, 10, -4 }, { -25382, 10, -4 }, { 23195, 10, -4 }, { -2155, 10, -3 }, { 12591, 10, -4 }, { -13534, 10, -4 }, { -11195, 10, -4 }, { 949, 10, -4 }, { -9781, 10, -4 }, { 9592, 10, -4 }, { 27348, 10, -4 }, { 10764, 10, -4 }, { 265, 10, -4 }, { -11913, 10, -4 }, { -944, 10, -4 }, { 38097, 10, -4 }, { -19789, 10, -4 }, { -8911, 10, -4 }, { 16734, 10, -4 }, { 36966, 10, -4 }, { 15983, 10, -4 }, { -43101, 10, -4 }, { 35873, 10, -4 }, { -14579, 10, -4 }, { -34358, 10, -4 }, { -27557, 10, -4 }, { 27641, 10, -4 }, { -29827, 10, -4 }, { -15535, 10, -4 }, { -11623, 10, -4 }, { -4464, 10, -4 }, { 17045, 10, -4 }, { 9514, 10, -4 }, { -328, 10, -3 }, { 1397, 10, -4 }, { -17797, 10, -4 }, { -32579, 10, -4 } }, z { { -7639, 10, -4 }, { 2238, 10, -4 }, { 212, 10, -2 }, { 2549, 10, -4 }, { -5756, 10, -4 }, { 1103, 10, -4 }, { 1486, 10, -4 }, { 9678, 10, -4 }, { -2789, 10, -4 }, { 1133, 10, -4 }, { 1959, 10, -4 }, { 9462, 10, -4 }, { -2201, 10, -4 }, { 2601, 10, -4 }, { -166, 10, -3 }, { -546, 10, -3 }, { -19905, 10, -4 }, { 261, 10, -3 }, { -4371, 10, -4 }, { 12964, 10, -4 }, { -29167, 10, -4 }, { 899, 10, -4 }, { 7256, 10, -4 }, { 181, 10, -3 }, { -14247, 10, -4 }, { 11681, 10, -4 }, { 8278, 10, -4 }, { -5784, 10, -4 }, { 14836, 10, -4 }, { 17489, 10, -4 }, { -10107, 10, -4 }, { -6401, 10, -4 }, { -4003, 10, -4 }, { 9287, 10, -4 }, { -968, 10, -3 }, { 10181, 10, -4 }, { 7559, 10, -4 }, { -9186, 10, -4 }, { -1288, 10, -4 }, { -24116, 10, -4 }, { -19779, 10, -4 }, { -1723, 10, -4 }, { -8386, 10, -4 }, { -39065, 10, -4 }, { -30407, 10, -4 }, { -25234, 10, -4 }, { 20777, 10, -4 }, { 18342, 10, -4 }, { 4878, 10, -4 }, { 7454, 10, -4 }, { -2184, 10, -4 }, { 11737, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0372851500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 238951, 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 { 35583, 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 { "11513181 2 18131634452327365831", "12978246 48 18409726274629568208", "13122387 1 18050280375959934720", "14117953 113 17474099900179448205", "16120349 306 18342181119789486729", "21623110 236 18268996384868030385", "338550 245 18334860532585198668", "45266715 3 17408770639379139261", "463206 1 18336834211501513944", "57091435 65 18337115574660887659", "6433294 58 18409730642753973256", "9543594 6 18340483464903348384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 1029, 10, -2 }, { 54, 10, -1 }, { 154, 10, -2 }, { 163, 10, -2 }, { 46, 10, -2 }, { -82, 10, -2 }, { -373, 10, -2 }, { 288, 10, -2 }, { -136, 10, -2 }, { -31, 10, -2 }, { 1, 10, -2 }, { 132, 10, -2 }, { -196, 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 { 915494, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2817, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 155, 211, 118, 234, 220, 236, 233, 222, 63, 98, 70, 81, 64, 62, 44, 9, 121, 204, 143, 38, 89, 189, 18, 221, 122, 112, 109, 237, 209, 101, 123, 117, 24, 163, 132, 146, 87, 134, 53, 120, 77, 144, 170, 28, 203, 82, 83, 49, 165, 23, 32, 224, 59, 223, 227, 124, 140, 179, 229, 162, 213, 72, 34, 8, 195, 55, 91, 99, 113, 228, 40, 119, 58, 217, 126, 19, 188, 218, 205, 45, 52, 105, 239, 215, 7, 172, 161, 136, 67, 158, 235, 157, 29, 76, 167, 13, 137, 212, 33, 88, 107, 110, 194, 226, 142, 152, 230, 35, 202, 127, 60, 27, 75, 3, 103, 207, 85, 214, 79, 145, 184, 135, 190, 164, 37, 97, 133, 186, 90, 219, 84, 17, 151, 92, 174, 131, 5, 95, 78, 30, 128, 56, 182, 187, 94, 197, 191, 74, 185, 178, 183, 61, 102, 26, 156, 177, 238, 14, 111, 50, 42, 150, 36, 46, 149, 12, 86, 96, 54, 57, 201, 232, 65, 241, 43, 100, 173, 25, 216, 198, 93, 10, 199, 20, 21, 139, 210, 4, 160, 193, 41, 153, 108, 168, 125, 68, 106, 115, 138, 192, 169, 2, 240, 166, 71, 69, 196, 73, 51, 208, 22, 129, 175, 47, 148, 39, 66, 176, 159, 116, 171, 11, 154, 130, 141, 147, 231, 15, 181, 31, 16, 225, 48, 200, 206, 104, 180, 114, 6, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.3", "10 0.06", "11 -0.15", "12 0.66", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.42", "18 -0.29", "19 -0.29", "2 -0.65", "20 0.28", "22 -0.15", "23 -0.29", "24 -0.15", "25 0.1", "26 0.1", "3 -0.57", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "38 0.15", "4 -0.68", "42 0.15", "43 0.15", "49 0.15", "5 -0.05", "50 0.15", "51 0.15", "52 0.4", "6 0.09", "7 0.09", "9 -0.19" } }, { 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 { 126, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "3 2 3 12 anion" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }