PC-Compounds ::= { { id { id cid 69457986 }, 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, 65, 66, 67, 68 }, element { f, o, o, o, o, n, n, 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, 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, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 22, 23, 23, 23, 24, 25, 25, 26, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 35, 36, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 19, 13, 14, 21, 32, 35, 27, 11, 12, 15, 21, 22, 52, 22, 24, 27, 28, 58, 36, 39, 13, 41, 42, 14, 43, 44, 45, 46, 47, 48, 16, 17, 18, 49, 19, 50, 20, 21, 20, 51, 25, 24, 26, 27, 29, 26, 53, 54, 30, 31, 55, 56, 57, 33, 59, 34, 60, 33, 34, 61, 62, 36, 63, 64, 37, 38, 65, 40, 66, 40, 67, 68 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, 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, 65, 66, 67, 68 }, conformers { { x { { -80919, 10, -4 }, { -109569, 10, -4 }, { -41231, 10, -4 }, { 81475, 10, -4 }, { 26037, 10, -4 }, { -89985, 10, -4 }, { -35494, 10, -4 }, { -14641, 10, -4 }, { 26911, 10, -4 }, { 109994, 10, -4 }, { -9156, 10, -3 }, { -101809, 10, -4 }, { -97422, 10, -4 }, { -107131, 10, -4 }, { -80996, 10, -4 }, { -67499, 10, -4 }, { -8553, 10, -3 }, { -58538, 10, -4 }, { -76568, 10, -4 }, { -63073, 10, -4 }, { -44463, 10, -4 }, { -21354, 10, -4 }, { 5871, 10, -4 }, { -1167, 10, -4 }, { -15261, 10, -4 }, { -1385, 10, -4 }, { 20392, 10, -4 }, { 40794, 10, -4 }, { 6074, 10, -4 }, { 45397, 10, -4 }, { 49863, 10, -4 }, { 68136, 10, -4 }, { 59067, 10, -4 }, { 63534, 10, -4 }, { 90187, 10, -4 }, { 104337, 10, -4 }, { 110798, 10, -4 }, { 123908, 10, -4 }, { 122747, 10, -4 }, { 13007, 10, -3 }, { -98337, 10, -4 }, { -82059, 10, -4 }, { -99429, 10, -4 }, { -109576, 10, -4 }, { -99704, 10, -4 }, { -90353, 10, -4 }, { -100123, 10, -4 }, { -116594, 10, -4 }, { -63953, 10, -4 }, { -95985, 10, -4 }, { -56566, 10, -4 }, { -39086, 10, -4 }, { -20185, 10, -4 }, { 3636, 10, -4 }, { 1074, 10, -3 }, { -849, 10, -4 }, { 13713, 10, -4 }, { 21042, 10, -4 }, { 38438, 10, -4 }, { 47063, 10, -4 }, { 62595, 10, -4 }, { 70003, 10, -4 }, { 87853, 10, -4 }, { 89457, 10, -4 }, { 105893, 10, -4 }, { 129314, 10, -4 }, { 127095, 10, -4 }, { 140282, 10, -4 } }, y { { -33445, 10, -4 }, { 33694, 10, -4 }, { 748, 10, -3 }, { 9353, 10, -4 }, { -21679, 10, -4 }, { 13534, 10, -4 }, { -1244, 10, -3 }, { -22905, 10, -4 }, { -1537, 10, -4 }, { 101, 10, -2 }, { 22245, 10, -4 }, { 12463, 10, -4 }, { 35648, 10, -4 }, { 26389, 10, -4 }, { 2854, 10, -4 }, { 5282, 10, -4 }, { -10227, 10, -4 }, { -5372, 10, -4 }, { -20882, 10, -4 }, { -18453, 10, -4 }, { -2845, 10, -4 }, { -12534, 10, -4 }, { -12392, 10, -4 }, { -22564, 10, -4 }, { -1894, 10, -4 }, { -1897, 10, -4 }, { -12414, 10, -4 }, { 1234, 10, -4 }, { -34112, 10, -4 }, { 12695, 10, -4 }, { -7499, 10, -4 }, { 669, 10, -3 }, { 15422, 10, -4 }, { -4771, 10, -4 }, { 1, 10, -4 }, { 4819, 10, -4 }, { 3654, 10, -4 }, { 82, 10, -2 }, { 14412, 10, -4 }, { 13693, 10, -4 }, { 17332, 10, -4 }, { 24045, 10, -4 }, { 7373, 10, -4 }, { 6745, 10, -4 }, { 41719, 10, -4 }, { 41304, 10, -4 }, { 3199, 10, -3 }, { 25608, 10, -4 }, { 15504, 10, -4 }, { -12499, 10, -4 }, { -27093, 10, -4 }, { -20348, 10, -4 }, { 6553, 10, -4 }, { 6312, 10, -4 }, { -40281, 10, -4 }, { -40511, 10, -4 }, { -30669, 10, -4 }, { 5361, 10, -4 }, { 19583, 10, -4 }, { -16557, 10, -4 }, { 24366, 10, -4 }, { -11999, 10, -4 }, { -756, 10, -4 }, { -9897, 10, -4 }, { -645, 10, -4 }, { 7464, 10, -4 }, { 18613, 10, -4 }, { 17301, 10, -4 } }, z { { -3236, 10, -4 }, { -144, 10, -3 }, { 11387, 10, -4 }, { -3933, 10, -4 }, { 998, 10, -3 }, { -1638, 10, -4 }, { 392, 10, -4 }, { -4259, 10, -4 }, { -2024, 10, -4 }, { 12185, 10, -4 }, { 1009, 10, -3 }, { -10254, 10, -4 }, { 5799, 10, -4 }, { -13455, 10, -4 }, { -769, 10, -4 }, { 1783, 10, -4 }, { -2461, 10, -4 }, { 2645, 10, -4 }, { -1601, 10, -4 }, { 953, 10, -4 }, { 5296, 10, -4 }, { 123, 10, -3 }, { 3031, 10, -4 }, { -3213, 10, -4 }, { 7684, 10, -4 }, { 8557, 10, -4 }, { 3946, 10, -4 }, { -2509, 10, -4 }, { -933, 10, -3 }, { -8993, 10, -4 }, { 3495, 10, -4 }, { -3467, 10, -4 }, { -9471, 10, -4 }, { 3016, 10, -4 }, { 2412, 10, -4 }, { 11, 10, -2 }, { -11102, 10, -4 }, { -11983, 10, -4 }, { 10947, 10, -4 }, { -794, 10, -4 }, { 17183, 10, -4 }, { 15236, 10, -4 }, { -19669, 10, -4 }, { -5028, 10, -4 }, { 14617, 10, -4 }, { -393, 10, -4 }, { -19765, 10, -4 }, { -18902, 10, -4 }, { 2902, 10, -4 }, { -4332, 10, -4 }, { 1895, 10, -4 }, { -4871, 10, -4 }, { 12205, 10, -4 }, { 13614, 10, -4 }, { -1589, 10, -4 }, { -14912, 10, -4 }, { -16376, 10, -4 }, { -6675, 10, -4 }, { -13713, 10, -4 }, { 8682, 10, -4 }, { -14535, 10, -4 }, { 7869, 10, -4 }, { 13112, 10, -4 }, { -2278, 10, -4 }, { -1977, 10, -3 }, { -21371, 10, -4 }, { 19956, 10, -4 }, { -125, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0423D84200000002" }, { 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 { 1482648, 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 { 65975, 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 { "10533779 47 14779543444226462608", "11061554 47 18410291372120080037", "11607047 191 17967814933439559979", "12013929 2 17917437541308718078", "12522641 33 17703792501218900694", "12559415 90 18412259537347445416", "12664476 115 17822006532649538980", "13553643 46 17676486121321578821", "14251764 46 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-4699, 10, -2 }, { 528, 10, -2 }, { -104, 10, -1 }, { 35, 10, -2 }, { 58, 10, -2 }, { -3, 10, -1 }, { -13, 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 { 1672499, 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 { 417, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 52, 13, 43, 17, 32, 40, 6, 53, 9, 38, 28, 35, 7, 47, 37, 51, 39, 42, 48, 19, 50, 5, 4, 24, 34, 56, 8, 45, 15, 23, 22, 54, 27, 25, 44, 30, 1, 16, 57, 31, 29, 12, 55, 36, 26, 21, 46, 11, 3, 10, 20, 14, 41, 33, 49, 18 } } } } }, 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 { "55", "1 -0.19", "10 -0.62", "11 0.37", "12 0.37", "13 0.28", "14 0.28", "15 0.1", "16 -0.15", "17 -0.15", "18 0.09", "19 0.19", "2 -0.56", "20 -0.15", "21 0.54", "22 0.43", "23 0.09", "24 0.17", "25 -0.15", "26 -0.15", "27 0.54", "28 0.12", "29 0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.08", "33 -0.15", "34 -0.15", "35 0.42", "36 0.17", "37 -0.15", "38 -0.15", "39 0.16", "4 -0.36", "40 -0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "58 0.37", "59 0.15", "6 -0.84", "60 0.15", "61 0.15", "62 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.55", "8 -0.62", "9 -0.55" } }, { 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 { 112, 10, -1 } }, { 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 { "13", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 9 donor", "6 10 36 37 38 39 40 rings", "6 15 16 17 18 19 20 rings", "6 2 6 11 12 13 14 rings", "6 28 30 31 32 33 34 rings", "6 8 22 23 24 25 26 rings" } } }, count { heavy-atom 40, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 22 } } }