PC-Compounds ::= { { id { id cid 67595835 }, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, element { o, o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 18, 33, 18, 27, 34, 10, 11, 12, 15, 30, 31, 36, 37, 38, 8, 9, 10, 13, 14, 39, 11, 16, 18, 17, 15, 40, 41, 21, 22, 23, 24, 42, 43, 19, 44, 20, 45, 20, 46, 47, 25, 48, 26, 49, 28, 50, 29, 51, 27, 52, 27, 53, 32, 54, 32, 55, 56, 57, 58, 59, 60, 61, 62, 35, 63, 64, 36, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 13, bottom 14, below 39, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 2734, 10, -3 }, { 4947, 10, -4 }, { -53609, 10, -4 }, { 25491, 10, -4 }, { 57243, 10, -4 }, { -777, 10, -2 }, { 10405, 10, -4 }, { 292, 10, -4 }, { 1508, 10, -3 }, { 1699, 10, -3 }, { 24534, 10, -4 }, { 34224, 10, -4 }, { -14366, 10, -4 }, { 2584, 10, -4 }, { 4869, 10, -3 }, { 12167, 10, -4 }, { 31246, 10, -4 }, { 15553, 10, -4 }, { 18804, 10, -4 }, { 28192, 10, -4 }, { -17701, 10, -4 }, { -24219, 10, -4 }, { 1453, 10, -3 }, { -7305, 10, -4 }, { -30886, 10, -4 }, { -37405, 10, -4 }, { -40739, 10, -4 }, { 16588, 10, -4 }, { -5249, 10, -4 }, { 60373, 10, -4 }, { 69566, 10, -4 }, { 6699, 10, -4 }, { 27186, 10, -4 }, { -57931, 10, -4 }, { 41058, 10, -4 }, { -72869, 10, -4 }, { -79556, 10, -4 }, { -90248, 10, -4 }, { 1346, 10, -4 }, { 30503, 10, -4 }, { 33161, 10, -4 }, { 48843, 10, -4 }, { 52372, 10, -4 }, { 4868, 10, -4 }, { 38557, 10, -4 }, { 16594, 10, -4 }, { 33224, 10, -4 }, { -1035, 10, -3 }, { -21761, 10, -4 }, { 22304, 10, -4 }, { -16701, 10, -4 }, { -32999, 10, -4 }, { -45039, 10, -4 }, { 25891, 10, -4 }, { -12925, 10, -4 }, { 66818, 10, -4 }, { 6553, 10, -3 }, { 51385, 10, -4 }, { 75377, 10, -4 }, { 7588, 10, -3 }, { 67317, 10, -4 }, { 8307, 10, -4 }, { 2417, 10, -3 }, { 20026, 10, -4 }, { -5285, 10, -3 }, { -55599, 10, -4 }, { 44273, 10, -4 }, { 48337, 10, -4 }, { 41305, 10, -4 }, { -78359, 10, -4 }, { -74387, 10, -4 }, { -70126, 10, -4 }, { -83172, 10, -4 }, { -86775, 10, -4 }, { -88786, 10, -4 }, { -98169, 10, -4 }, { -93734, 10, -4 } }, y { { -17052, 10, -4 }, { -13634, 10, -4 }, { 10026, 10, -4 }, { 11736, 10, -4 }, { 10718, 10, -4 }, { 4815, 10, -4 }, { 386, 10, -3 }, { -479, 10, -3 }, { 16362, 10, -4 }, { 1287, 10, -4 }, { 21089, 10, -4 }, { 12807, 10, -4 }, { -739, 10, -4 }, { -20091, 10, -4 }, { 9448, 10, -4 }, { 24135, 10, -4 }, { 33252, 10, -4 }, { -10106, 10, -4 }, { 36321, 10, -4 }, { 40789, 10, -4 }, { 4501, 10, -4 }, { -2356, 10, -4 }, { -25702, 10, -4 }, { -28239, 10, -4 }, { 8124, 10, -4 }, { 1266, 10, -4 }, { 6507, 10, -4 }, { -39462, 10, -4 }, { -41999, 10, -4 }, { 24781, 10, -4 }, { 3012, 10, -4 }, { -4761, 10, -3 }, { -28681, 10, -4 }, { 897, 10, -3 }, { -34737, 10, -4 }, { 6147, 10, -4 }, { 17981, 10, -4 }, { -2737, 10, -4 }, { -2978, 10, -4 }, { 6298, 10, -4 }, { 2306, 10, -3 }, { -916, 10, -4 }, { 15557, 10, -4 }, { 20824, 10, -4 }, { 36835, 10, -4 }, { 4236, 10, -3 }, { 50289, 10, -4 }, { 5967, 10, -4 }, { -6435, 10, -4 }, { -19486, 10, -4 }, { -24434, 10, -4 }, { 12415, 10, -4 }, { -23, 10, -4 }, { -4383, 10, -3 }, { -48344, 10, -4 }, { 25665, 10, -4 }, { 29514, 10, -4 }, { 30596, 10, -4 }, { 642, 10, -3 }, { 3772, 10, -4 }, { -7632, 10, -4 }, { -58321, 10, -4 }, { -25817, 10, -4 }, { -35935, 10, -4 }, { 731, 10, -4 }, { 18415, 10, -4 }, { -37446, 10, -4 }, { -27502, 10, -4 }, { -43667, 10, -4 }, { 13778, 10, -4 }, { -3215, 10, -4 }, { 23488, 10, -4 }, { 16887, 10, -4 }, { 24141, 10, -4 }, { -12837, 10, -4 }, { 2164, 10, -4 }, { -3946, 10, -4 } }, z { { 12091, 10, -4 }, { 16183, 10, -4 }, { -501, 10, -3 }, { 4459, 10, -4 }, { 24106, 10, -4 }, { 22373, 10, -4 }, { -9793, 10, -4 }, { -1624, 10, -3 }, { -14724, 10, -4 }, { 2011, 10, -4 }, { -5597, 10, -4 }, { 15966, 10, -4 }, { -13195, 10, -4 }, { -1513, 10, -3 }, { 12362, 10, -4 }, { -26111, 10, -4 }, { -7295, 10, -4 }, { 1057, 10, -3 }, { -27939, 10, -4 }, { -18663, 10, -4 }, { -706, 10, -4 }, { -22935, 10, -4 }, { -19642, 10, -4 }, { -9621, 10, -4 }, { 2043, 10, -4 }, { -20188, 10, -4 }, { -7697, 10, -4 }, { -18644, 10, -4 }, { -8623, 10, -4 }, { 26703, 10, -4 }, { 22363, 10, -4 }, { -13134, 10, -4 }, { 2044, 10, -3 }, { 8548, 10, -4 }, { 20717, 10, -4 }, { 8709, 10, -4 }, { 28522, 10, -4 }, { 22719, 10, -4 }, { -27068, 10, -4 }, { 23951, 10, -4 }, { 19679, 10, -4 }, { 8732, 10, -4 }, { 4022, 10, -4 }, { -33442, 10, -4 }, { -127, 10, -4 }, { -367, 10, -2 }, { -20278, 10, -4 }, { 7124, 10, -4 }, { -32703, 10, -4 }, { -24002, 10, -4 }, { -5778, 10, -4 }, { 11792, 10, -4 }, { -27811, 10, -4 }, { -22153, 10, -4 }, { -4289, 10, -4 }, { 35526, 10, -4 }, { 18265, 10, -4 }, { 28965, 10, -4 }, { 13717, 10, -4 }, { 31287, 10, -4 }, { 21049, 10, -4 }, { -12341, 10, -4 }, { 30573, 10, -4 }, { 16432, 10, -4 }, { 13743, 10, -4 }, { 13574, 10, -4 }, { 10607, 10, -4 }, { 24534, 10, -4 }, { 27022, 10, -4 }, { 3031, 10, -4 }, { 3157, 10, -4 }, { 2922, 10, -3 }, { 38813, 10, -4 }, { 23034, 10, -4 }, { 18727, 10, -4 }, { 16942, 10, -4 }, { 33037, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04076E3B00000001" }, { 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 { 1144374, 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 { 45764, 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 { "10169797 241 17824572745639236035", "12047536 79 18123185711439806713", "12788726 201 17695054892428661583", "13140716 1 17972855224323130588", "13782708 43 15936400122650796321", "14840074 17 18117251775848634052", "15297060 5 17988352754247393474", "15448158 6 15430301525739445344", "16090146 7 18050256426959185502", "20739085 24 18265604403943140140", "21781055 127 18130525088435274800", "23559900 14 18265068942271166735", "484985 159 7964023532303757923", "57527358 35 17056658603415281312", "57527573 199 17632292423531051136", "6679774 75 18260275165779208334" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74947, 10, -2 }, { 1632, 10, -2 }, { 529, 10, -2 }, { 339, 10, -2 }, { 3884, 10, -2 }, { 434, 10, -2 }, { 78, 10, -2 }, { -1075, 10, -2 }, { 2254, 10, -2 }, { -687, 10, -2 }, { -296, 10, -2 }, { -7, 10, -1 }, { -97, 10, -2 }, { -207, 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 { 1597283, 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 { 4206, 10, -1 } } } } }, 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 { 1, 66, 136, 39, 43, 125, 2, 127, 68, 14, 142, 131, 98, 34, 80, 50, 23, 99, 123, 103, 6, 96, 97, 22, 113, 16, 138, 63, 128, 45, 104, 88, 107, 56, 35, 121, 106, 109, 30, 52, 92, 42, 141, 84, 95, 73, 101, 25, 20, 110, 124, 140, 91, 40, 15, 59, 26, 137, 116, 144, 83, 47, 32, 76, 79, 31, 74, 139, 57, 21, 82, 13, 10, 49, 112, 37, 94, 36, 102, 134, 61, 115, 90, 93, 48, 53, 11, 77, 86, 117, 18, 44, 71, 51, 120, 111, 67, 12, 28, 3, 145, 29, 72, 143, 118, 129, 4, 19, 78, 62, 9, 105, 133, 24, 5, 27, 17, 132, 46, 135, 64, 146, 75, 100, 60, 69, 89, 7, 38, 70, 8, 114, 54, 87, 119, 85, 122, 58, 108, 81, 55, 33, 126, 130, 41, 65 } } } } }, 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 { "49", "1 -0.43", "10 -0.24", "11 -0.15", "12 0.26", "13 -0.14", "14 -0.14", "15 0.27", "16 -0.15", "17 -0.15", "18 0.81", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.27", "31 0.27", "32 -0.15", "33 0.28", "34 0.28", "36 0.27", "37 0.27", "38 0.27", "4 0.05", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.81", "62 0.15", "7 -0.18", "8 0.47" } }, { 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 { 13, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 cation", "5 4 7 9 10 11 rings", "6 13 21 22 25 26 27 rings", "6 14 23 24 28 29 32 rings", "6 9 11 16 17 19 20 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }