PC-Compounds ::= { { id { id cid 59070278 }, 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 }, element { cl, cl, cl, p, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 6, 7, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 16, 17, 18, 19, 20 }, aid2 { 11, 15, 16, 5, 6, 7, 8, 10, 17, 18, 10, 11, 12, 16, 13, 14, 21, 15, 22, 15, 23, 24, 19, 20, 25, 26 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, triple, triple, single, single } }, stereo { planar { left 10, ltop 5, lbottom 9, right 16, rtop 3, rbottom 24, 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 }, conformers { { x { { -13045, 10, -4 }, { -50743, 10, -4 }, { 13378, 10, -4 }, { 16028, 10, -4 }, { 9493, 10, -4 }, { 22148, 10, -4 }, { 29198, 10, -4 }, { 6702, 10, -4 }, { -13369, 10, -4 }, { -1138, 10, -4 }, { -19442, 10, -4 }, { -18848, 10, -4 }, { -30995, 10, -4 }, { -30402, 10, -4 }, { -36476, 10, -4 }, { -653, 10, -4 }, { 29372, 10, -4 }, { 27304, 10, -4 }, { 35893, 10, -4 }, { 25598, 10, -4 }, { -14245, 10, -4 }, { -3575, 10, -3 }, { -34554, 10, -4 }, { -9007, 10, -4 }, { 41679, 10, -4 }, { 24069, 10, -4 } }, y { { 25646, 10, -4 }, { -359, 10, -3 }, { -7134, 10, -4 }, { -243, 10, -4 }, { 4493, 10, -4 }, { -14835, 10, -4 }, { 9116, 10, -4 }, { 103, 10, -4 }, { -1705, 10, -4 }, { -1665, 10, -4 }, { 10074, 10, -4 }, { -14063, 10, -4 }, { 9493, 10, -4 }, { -14644, 10, -4 }, { -2865, 10, -4 }, { -7118, 10, -4 }, { -20881, 10, -4 }, { 22176, 10, -4 }, { -26329, 10, -4 }, { 3397, 10, -3 }, { -23377, 10, -4 }, { 18665, 10, -4 }, { -24343, 10, -4 }, { -11993, 10, -4 }, { -31159, 10, -4 }, { 44433, 10, -4 } }, z { { 6582, 10, -4 }, { -18202, 10, -4 }, { 37343, 10, -4 }, { -4506, 10, -4 }, { 9545, 10, -4 }, { -99, 10, -3 }, { -5842, 10, -4 }, { -16288, 10, -4 }, { 6986, 10, -4 }, { 1524, 10, -3 }, { 263, 10, -3 }, { 3545, 10, -4 }, { -5165, 10, -4 }, { -4247, 10, -4 }, { -8603, 10, -4 }, { 2747, 10, -3 }, { -10367, 10, -4 }, { -7433, 10, -4 }, { -18841, 10, -4 }, { -8856, 10, -4 }, { 6763, 10, -4 }, { -8578, 10, -4 }, { -6863, 10, -4 }, { 3233, 10, -3 }, { -26364, 10, -4 }, { -10115, 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 "0385574600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 382762, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 10148, 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 { "11578080 2 17418084378311990640", "11582403 64 17684345623419954504", "12363563 72 15697997379738596095", "12553582 1 15554180228450056335", "13294875 104 17168134638016300632", "13544592 271 17900835047317689544", "14115302 16 17344639131995876313", "15852999 172 17532660241862413752", "16945 1 18116441349014519242", "1813 80 16448382055568645811", "18186145 218 17603875498355736701", "18981168 100 16590027972403443748", "19765921 60 17678166299294179193", "20600515 1 17693901173929211969", "20626108 58 18126836106427560278", "20671657 53 18198071287305740358", "22112679 90 17610047971681582592", "23419403 2 13022617772669016609", "23557571 272 18057017186935631569", "23559900 14 18413100671557025742", "238 59 18194421076468492388", "3286 77 16844996949615900703", "4340502 62 14761782114423410575", "5262128 65 18410300172517852444", "81228 2 17323268938858614284", "84936 182 17531789334069313881", "9981440 41 18048607203021094856" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39757, 10, -2 }, { 693, 10, -2 }, { 292, 10, -2 }, { 268, 10, -2 }, { 489, 10, -2 }, { 179, 10, -2 }, { -299, 10, -2 }, { -153, 10, -2 }, { 566, 10, -2 }, { -335, 10, -2 }, { 135, 10, -2 }, { -142, 10, -2 }, { -132, 10, -2 }, { 6, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 78065, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2392, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 229, 111, 243, 115, 225, 227, 228, 37, 250, 89, 244, 221, 252, 165, 78, 140, 42, 151, 95, 175, 178, 230, 112, 223, 106, 91, 171, 246, 206, 117, 13, 170, 251, 180, 216, 215, 235, 212, 59, 174, 25, 193, 103, 199, 46, 39, 214, 15, 208, 222, 75, 90, 184, 248, 224, 102, 101, 148, 85, 169, 160, 207, 100, 247, 127, 209, 80, 41, 240, 11, 226, 33, 144, 118, 116, 181, 121, 210, 179, 219, 187, 172, 26, 77, 191, 113, 183, 188, 72, 163, 186, 155, 65, 231, 36, 167, 105, 138, 139, 147, 145, 152, 192, 88, 159, 133, 9, 110, 134, 158, 87, 205, 128, 70, 194, 137, 73, 96, 7, 66, 150, 83, 67, 233, 190, 35, 220, 98, 86, 185, 54, 195, 129, 245, 10, 176, 157, 168, 236, 82, 156, 203, 161, 108, 55, 201, 97, 213, 232, 177, 135, 166, 16, 132, 109, 28, 122, 153, 204, 61, 146, 198, 62, 131, 234, 38, 57, 196, 12, 123, 64, 47, 217, 125, 200, 241, 76, 164, 202, 51, 2, 211, 84, 44, 29, 104, 173, 119, 249, 92, 99, 81, 218, 19, 8, 60, 162, 124, 197, 34, 3, 242, 237, 136, 20, 93, 143, 18, 141, 79, 58, 126, 63, 48, 69, 4, 40, 17, 114, 94, 43, 68, 120, 149, 239, 189, 74, 238, 52, 14, 154, 49, 142, 31, 23, 107, 71, 30, 21, 182, 27, 32, 45, 53, 24, 130, 50, 22, 6, 5, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "26", "1 -0.18", "10 0.05", "11 0.18", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.18", "16 -0.01", "17 0.04", "18 0.04", "19 -0.18", "2 -0.18", "20 -0.18", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.18", "26 0.18", "3 -0.14", "4 1.51", "5 -0.35", "6 -0.31", "7 -0.31", "8 -0.7", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "2", "1 8 acceptor", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }