PC-Compounds ::= { { id { id cid 71094223 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 13, 14, 19, 4, 5, 23, 24, 6, 25, 26, 7, 27, 28, 8, 29, 30, 12, 31, 32, 11, 33, 10, 11, 34, 35, 13, 36, 37, 38, 39, 40, 41, 42, 43, 16, 17, 16, 18, 19, 44, 20, 45, 20, 46, 21, 47, 22, 48, 49, 50, 51, 52 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 6, lbottom 33, right 11, rtop 9, rbottom 38, 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 { { 11605, 10, -4 }, { -45984, 10, -4 }, { 15023, 10, -4 }, { 20514, 10, -4 }, { -267, 10, -4 }, { 35795, 10, -4 }, { -5785, 10, -4 }, { 41282, 10, -4 }, { 39642, 10, -4 }, { 34911, 10, -4 }, { 42997, 10, -4 }, { -20984, 10, -4 }, { 22177, 10, -4 }, { -479, 10, -4 }, { -23616, 10, -4 }, { -11317, 10, -4 }, { -1941, 10, -4 }, { -25079, 10, -4 }, { -34916, 10, -4 }, { -14242, 10, -4 }, { -33292, 10, -4 }, { -46046, 10, -4 }, { 1912, 10, -3 }, { 18193, 10, -4 }, { 16046, 10, -4 }, { 17369, 10, -4 }, { -4319, 10, -4 }, { -3592, 10, -4 }, { 39089, 10, -4 }, { 4017, 10, -3 }, { -2362, 10, -4 }, { -1957, 10, -4 }, { 44025, 10, -4 }, { 48732, 10, -4 }, { 32081, 10, -4 }, { 42856, 10, -4 }, { 33109, 10, -4 }, { 47351, 10, -4 }, { -24751, 10, -4 }, { -24715, 10, -4 }, { -2512, 10, -3 }, { 19681, 10, -4 }, { 24118, 10, -4 }, { -9763, 10, -4 }, { 6003, 10, -4 }, { -34553, 10, -4 }, { -15394, 10, -4 }, { -25551, 10, -4 }, { -30151, 10, -4 }, { -54065, 10, -4 }, { -49515, 10, -4 }, { -44322, 10, -4 } }, y { { -18446, 10, -4 }, { -322, 10, -3 }, { 27545, 10, -4 }, { 20429, 10, -4 }, { 28141, 10, -4 }, { 19314, 10, -4 }, { 34871, 10, -4 }, { 11495, 10, -4 }, { -10527, 10, -4 }, { -24511, 10, -4 }, { -1808, 10, -4 }, { 35195, 10, -4 }, { -24513, 10, -4 }, { -17352, 10, -4 }, { -10391, 10, -4 }, { -11508, 10, -4 }, { -2208, 10, -3 }, { -1512, 10, -3 }, { -4297, 10, -4 }, { -20966, 10, -4 }, { 917, 10, -4 }, { 6834, 10, -4 }, { 37703, 10, -4 }, { 22285, 10, -4 }, { 10445, 10, -4 }, { 25924, 10, -4 }, { 17986, 10, -4 }, { 33626, 10, -4 }, { 15056, 10, -4 }, { 29374, 10, -4 }, { 29492, 10, -4 }, { 45118, 10, -4 }, { 1704, 10, -3 }, { -11672, 10, -4 }, { -6035, 10, -4 }, { -29702, 10, -4 }, { -30211, 10, -4 }, { -654, 10, -3 }, { 40769, 10, -4 }, { 40049, 10, -4 }, { 25065, 10, -4 }, { -34966, 10, -4 }, { -19079, 10, -4 }, { -793, 10, -3 }, { -2678, 10, -3 }, { -14368, 10, -4 }, { -24657, 10, -4 }, { 867, 10, -3 }, { -741, 10, -3 }, { -617, 10, -4 }, { 15305, 10, -4 }, { 10355, 10, -4 } }, z { { -4847, 10, -4 }, { 279, 10, -4 }, { 2914, 10, -4 }, { -949, 10, -3 }, { 2647, 10, -4 }, { -9617, 10, -4 }, { 15211, 10, -4 }, { 1973, 10, -4 }, { -9917, 10, -4 }, { -5909, 10, -4 }, { 1839, 10, -4 }, { 15145, 10, -4 }, { 2483, 10, -4 }, { 1517, 10, -4 }, { 1448, 10, -4 }, { -5038, 10, -4 }, { 14559, 10, -4 }, { 14489, 10, -4 }, { -5386, 10, -4 }, { 21044, 10, -4 }, { -19775, 10, -4 }, { -2557, 10, -3 }, { 3444, 10, -4 }, { 11993, 10, -4 }, { -10232, 10, -4 }, { -1845, 10, -3 }, { 1878, 10, -4 }, { -6249, 10, -4 }, { -19166, 10, -4 }, { -9304, 10, -4 }, { 24129, 10, -4 }, { 1593, 10, -3 }, { 10909, 10, -4 }, { -15953, 10, -4 }, { -16423, 10, -4 }, { -408, 10, -4 }, { -1511, 10, -3 }, { 10604, 10, -4 }, { 6509, 10, -4 }, { 24217, 10, -4 }, { 14763, 10, -4 }, { 4706, 10, -4 }, { 11807, 10, -4 }, { -1517, 10, -3 }, { 20249, 10, -4 }, { 19759, 10, -4 }, { 31195, 10, -4 }, { -198, 10, -2 }, { -26163, 10, -4 }, { -25813, 10, -4 }, { -19562, 10, -4 }, { -35786, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043CCFCF00000001" }, { 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 { 355607, 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 { 35535, 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 { "104564 63 18269577008437762120", "1100329 8 17906177252363194184", "11513181 2 17916034456005861158", "12553582 1 18126304144910930632", "12596602 18 13623540081720666711", "12769317 202 18115850971658590471", "12788726 201 18270696349845635064", "13402501 40 18186792608543871276", "14251757 17 18186235134499665477", "14464042 87 18201722808518969609", "14681490 219 18342162363746588685", "15322687 12 17175994853344130021", "17093844 170 18114166537262311292", "17357779 13 18341623585910826270", "19930381 70 17765719405085983819", "20621476 13 18197216073507450824", "21475661 188 17968084344026592318", "23558518 356 18266470810357884072", "23559900 14 17749112137080364646", "238 59 17763444506890857470", "3014063 31 18413110537292375560", "338550 245 18193012442585456577", "3524813 1 18113332041826789727", "6438718 38 17770512944827888476" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44101, 10, -2 }, { 845, 10, -2 }, { 446, 10, -2 }, { 191, 10, -2 }, { 59, 10, -2 }, { 34, 10, -1 }, { -25, 10, -2 }, { -36, 10, -2 }, { -437, 10, -2 }, { 11, 10, -1 }, { 224, 10, -2 }, { -244, 10, -2 }, { 24, 10, -2 }, { 29, 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 { 868624, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2637, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 19, 54, 89, 92, 137, 71, 96, 87, 55, 50, 37, 16, 62, 134, 120, 101, 135, 60, 78, 59, 104, 82, 69, 133, 90, 77, 13, 44, 28, 138, 5, 67, 2, 128, 99, 93, 17, 51, 132, 139, 64, 124, 3, 115, 52, 126, 146, 125, 122, 95, 68, 56, 103, 81, 119, 46, 45, 84, 66, 26, 123, 105, 85, 29, 143, 91, 30, 73, 136, 102, 58, 18, 41, 43, 94, 23, 117, 113, 40, 63, 31, 32, 76, 114, 65, 35, 111, 108, 80, 107, 100, 106, 36, 130, 10, 98, 34, 49, 47, 131, 48, 86, 9, 140, 53, 144, 33, 4, 57, 6, 109, 39, 116, 97, 142, 121, 72, 127, 42, 14, 61, 75, 83, 74, 118, 70, 88, 145, 7, 8, 25, 110, 112, 38, 129, 79, 141, 21, 11, 27, 24, 12, 15, 20, 22 } } } } }, 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 { "21", "1 -0.36", "11 -0.29", "13 0.28", "14 0.08", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.42", "2 -0.57", "20 -0.15", "21 0.06", "33 0.15", "38 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "6 0.14", "8 -0.29", "9 0.14" } }, { 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 { 12, 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 { "7", "1 1 acceptor", "1 12 hydrophobe", "1 2 acceptor", "1 22 hydrophobe", "3 3 5 7 hydrophobe", "3 4 6 8 hydrophobe", "6 14 15 16 17 18 20 rings" } } }, count { heavy-atom 22, 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 2 } } }