PC-Compounds ::= { { id { id cid 4936 }, 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 }, element { s, o, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24 }, aid2 { 3, 4, 5, 6, 13, 7, 22, 7, 8, 25, 9, 26, 10, 27, 28, 11, 29, 30, 11, 31, 32, 33, 34, 14, 19, 20, 21, 15, 16, 17, 18, 17, 35, 18, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 23, 48, 49, 24, 50 }, order { 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, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, single } }, stereo { tetrahedral { center 1, above 3, top 4, bottom 5, below -1, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 7, bottom 8, below 25, parity any, type tetrahedral }, tetrahedral { center 7, above 3, top 6, bottom 9, below 26, 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, 49, 50 }, conformers { { x { { -29151, 10, -4 }, { -67, 10, -3 }, { -16528, 10, -4 }, { -34787, 10, -4 }, { -2386, 10, -3 }, { -7006, 10, -4 }, { -19923, 10, -4 }, { -9732, 10, -4 }, { -28141, 10, -4 }, { -17878, 10, -4 }, { -30835, 10, -4 }, { 50854, 10, -4 }, { 11826, 10, -4 }, { 37237, 10, -4 }, { 14115, 10, -4 }, { 22143, 10, -4 }, { 26855, 10, -4 }, { 34882, 10, -4 }, { 50633, 10, -4 }, { 61686, 10, -4 }, { 56573, 10, -4 }, { -45302, 10, -4 }, { -49689, 10, -4 }, { -53303, 10, -4 }, { -572, 10, -4 }, { -2574, 10, -3 }, { -15048, 10, -4 }, { -283, 10, -4 }, { -37849, 10, -4 }, { -22902, 10, -4 }, { -20181, 10, -4 }, { -11907, 10, -4 }, { -36151, 10, -4 }, { -37394, 10, -4 }, { 6051, 10, -4 }, { 20501, 10, -4 }, { 28406, 10, -4 }, { 42585, 10, -4 }, { 46754, 10, -4 }, { 44313, 10, -4 }, { 60684, 10, -4 }, { 63168, 10, -4 }, { 58971, 10, -4 }, { 71399, 10, -4 }, { 5703, 10, -3 }, { 66698, 10, -4 }, { 50411, 10, -4 }, { -53767, 10, -4 }, { -41882, 10, -4 }, { -56507, 10, -4 } }, y { { -8262, 10, -4 }, { 9089, 10, -4 }, { 12, 10, -4 }, { -13755, 10, -4 }, { -19875, 10, -4 }, { 17985, 10, -4 }, { 1147, 10, -3 }, { 31274, 10, -4 }, { 21068, 10, -4 }, { 40766, 10, -4 }, { 34248, 10, -4 }, { -9188, 10, -4 }, { 4664, 10, -4 }, { -4357, 10, -4 }, { -8967, 10, -4 }, { 13818, 10, -4 }, { -1349, 10, -3 }, { 9296, 10, -4 }, { -16946, 10, -4 }, { 1967, 10, -4 }, { -18831, 10, -4 }, { -23246, 10, -4 }, { -27584, 10, -4 }, { -31155, 10, -4 }, { 1982, 10, -3 }, { 8284, 10, -4 }, { 29412, 10, -4 }, { 36036, 10, -4 }, { 16805, 10, -4 }, { 23009, 10, -4 }, { 49881, 10, -4 }, { 4379, 10, -3 }, { 41088, 10, -4 }, { 32462, 10, -4 }, { -16109, 10, -4 }, { 24471, 10, -4 }, { -24174, 10, -4 }, { 1682, 10, -3 }, { -10603, 10, -4 }, { -25879, 10, -4 }, { -20257, 10, -4 }, { 7637, 10, -4 }, { 897, 10, -3 }, { -2355, 10, -4 }, { -13867, 10, -4 }, { -22163, 10, -4 }, { -27816, 10, -4 }, { -18763, 10, -4 }, { -31996, 10, -4 }, { -34322, 10, -4 } }, z { { -15868, 10, -4 }, { 11688, 10, -4 }, { -10262, 10, -4 }, { -1795, 10, -4 }, { -23772, 10, -4 }, { 2507, 10, -4 }, { -2467, 10, -4 }, { 9546, 10, -4 }, { -11066, 10, -4 }, { 838, 10, -4 }, { -39, 10, -2 }, { -2251, 10, -4 }, { 8302, 10, -4 }, { 1438, 10, -4 }, { 6711, 10, -4 }, { 6489, 10, -4 }, { 327, 10, -3 }, { 3046, 10, -4 }, { -15786, 10, -4 }, { -4024, 10, -4 }, { 8602, 10, -4 }, { -2886, 10, -4 }, { 10382, 10, -4 }, { 21258, 10, -4 }, { -6223, 10, -4 }, { 6295, 10, -4 }, { 18971, 10, -4 }, { 12402, 10, -4 }, { -13824, 10, -4 }, { -20521, 10, -4 }, { 6466, 10, -4 }, { -7853, 10, -4 }, { -10611, 10, -4 }, { 4709, 10, -4 }, { 8117, 10, -4 }, { 7806, 10, -4 }, { 2076, 10, -4 }, { 1766, 10, -4 }, { -23844, 10, -4 }, { -15279, 10, -4 }, { -1865, 10, -3 }, { 524, 10, -3 }, { -1201, 10, -3 }, { -6722, 10, -4 }, { 18367, 10, -4 }, { 6041, 10, -4 }, { 9748, 10, -4 }, { -8234, 10, -4 }, { -8546, 10, -4 }, { 30907, 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 "0000134800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 67099, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30447, 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 { "107951 10 18051409574739433709", "11014199 57 18334860511015793716", "11809386 21 18261948549161007170", "11991303 11 18116151065867376565", "12422481 6 17632592538671049423", "12553582 1 18197197355965803399", "12633257 1 16845014631817033799", "12788726 201 18259980483208091163", "13103583 49 16701747171511911151", "13135754 10 18199768985019770449", "13690498 29 18342185453426819028", "13911852 28 18266738168262772543", "14251757 5 18056471760301571540", "14251764 30 18263365961552332387", "14363568 33 18053102006280876465", "14713325 29 18340491054215684945", "15721738 202 17604720004774307135", "17492 89 18410570691491764376", "1813 80 18199761412913267613", "20101258 96 18411139155993887473", "221490 88 18343293778333182992", "22393880 68 18340762625483114156", "22950370 63 18338803441416940955", "23366157 5 16465864136264165505", "23559900 14 17702644568340527144", "3117164 225 8718559302810101796", "329604 57 18335139821491906510", "3737641 26 18267583696534814793", "4058900 60 17619067227485360705", "437815 12 18336261362518711599", "44062 13 18270678645863093494", "4921388 177 18340204068495617156", "497634 4 17894349960333361702", "5104073 3 18272360954672879968", "513202 73 18413394233052183751", "5309563 4 18338232790735377115", "621550 5 17823694355954298063", "633830 44 17677905526613560584", "7918774 8 18190187956533431715" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47428, 10, -2 }, { 1308, 10, -2 }, { 445, 10, -2 }, { 156, 10, -2 }, { 1085, 10, -2 }, { 253, 10, -2 }, { -4, 10, -1 }, { -1219, 10, -2 }, { 35, 10, -2 }, { -791, 10, -2 }, { 102, 10, -2 }, { -139, 10, -2 }, { -108, 10, -2 }, { 183, 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 { 958312, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2785, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 83, 148, 226, 101, 104, 193, 69, 192, 179, 109, 65, 77, 221, 88, 48, 14, 32, 105, 224, 135, 215, 63, 12, 110, 85, 130, 62, 227, 7, 29, 102, 174, 207, 220, 30, 51, 204, 121, 150, 26, 216, 128, 211, 182, 106, 89, 22, 157, 132, 34, 42, 225, 151, 131, 46, 41, 66, 75, 93, 28, 194, 96, 59, 190, 8, 136, 67, 39, 127, 142, 163, 27, 45, 50, 3, 156, 141, 72, 98, 169, 120, 144, 74, 11, 153, 213, 172, 206, 124, 219, 161, 81, 43, 111, 147, 35, 214, 178, 80, 119, 90, 154, 53, 79, 165, 184, 129, 164, 191, 199, 20, 13, 115, 189, 92, 15, 198, 180, 218, 146, 94, 173, 203, 196, 181, 78, 155, 122, 138, 107, 143, 223, 112, 100, 86, 91, 57, 25, 134, 160, 37, 40, 36, 117, 103, 188, 209, 76, 222, 10, 95, 185, 158, 73, 126, 113, 133, 212, 19, 186, 87, 82, 64, 71, 140, 217, 187, 97, 183, 175, 170, 159, 23, 99, 38, 21, 171, 137, 56, 16, 2, 55, 197, 114, 116, 202, 31, 176, 200, 60, 52, 9, 139, 162, 44, 70, 125, 149, 145, 58, 24, 68, 33, 205, 208, 61, 167, 18, 108, 168, 210, 6, 17, 4, 118, 166, 195, 47, 152, 54, 84, 5, 123, 201, 49, 177 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 0.6", "12 0.14", "13 0.08", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.36", "22 0.48", "23 -0.2", "24 -0.18", "3 -0.33", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.33", "5 -0.5", "50 0.18", "6 0.28", "7 0.28" } }, { 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 { 82, 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 { "6", "1 2 acceptor", "1 24 hydrophobe", "1 5 acceptor", "4 12 19 20 21 hydrophobe", "6 13 14 15 16 17 18 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }