PC-Compounds ::= { { id { id cid 60167803 }, 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 }, element { cl, f, f, f, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 35, 35, 37, 37, 38 }, aid2 { 36, 34, 34, 34, 39, 39, 39, 11, 13, 42, 13, 17, 16, 17, 12, 40, 41, 20, 21, 14, 16, 25, 18, 22, 23, 27, 19, 26, 29, 24, 30, 22, 43, 23, 44, 45, 46, 33, 34, 31, 47, 28, 48, 32, 49, 35, 39, 36, 50, 37, 51, 32, 52, 53, 38, 54, 36, 55, 38, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -69817, 10, -4 }, { 1785, 10, -4 }, { 18444, 10, -4 }, { 5064, 10, -4 }, { -47639, 10, -4 }, { -6084, 10, -3 }, { -68398, 10, -4 }, { 24446, 10, -4 }, { 27607, 10, -4 }, { 42472, 10, -4 }, { 15289, 10, -4 }, { 1578, 10, -4 }, { 30703, 10, -4 }, { 39533, 10, -4 }, { -23858, 10, -4 }, { 45343, 10, -4 }, { 3376, 10, -3 }, { -37053, 10, -4 }, { 3074, 10, -3 }, { -4932, 10, -4 }, { -4629, 10, -4 }, { -17651, 10, -4 }, { -17346, 10, -4 }, { 20157, 10, -4 }, { 4261, 10, -3 }, { -40804, 10, -4 }, { 54234, 10, -4 }, { -53526, 10, -4 }, { -46027, 10, -4 }, { 38585, 10, -4 }, { 51528, 10, -4 }, { 57345, 10, -4 }, { 17422, 10, -4 }, { 1154, 10, -3 }, { -62499, 10, -4 }, { -58749, 10, -4 }, { 35851, 10, -4 }, { 25269, 10, -4 }, { -57539, 10, -4 }, { 18873, 10, -4 }, { 14577, 10, -4 }, { 23505, 10, -4 }, { -232, 10, -4 }, { 308, 10, -4 }, { -22196, 10, -4 }, { -21899, 10, -4 }, { 38411, 10, -4 }, { -33884, 10, -4 }, { 58923, 10, -4 }, { -43522, 10, -4 }, { 46871, 10, -4 }, { 53956, 10, -4 }, { 64323, 10, -4 }, { 9239, 10, -4 }, { -72407, 10, -4 }, { 41959, 10, -4 }, { 23142, 10, -4 } }, y { { -3232, 10, -3 }, { 29086, 10, -4 }, { 16568, 10, -4 }, { 9781, 10, -4 }, { 27183, 10, -4 }, { 20244, 10, -4 }, { 22431, 10, -4 }, { -2533, 10, -3 }, { -2359, 10, -4 }, { 5158, 10, -4 }, { -22717, 10, -4 }, { -19823, 10, -4 }, { -15006, 10, -4 }, { -18345, 10, -4 }, { -14453, 10, -4 }, { -7591, 10, -4 }, { 7082, 10, -4 }, { -11669, 10, -4 }, { 20759, 10, -4 }, { -29306, 10, -4 }, { -7657, 10, -4 }, { -26621, 10, -4 }, { -4973, 10, -4 }, { 27487, 10, -4 }, { -31635, 10, -4 }, { 1463, 10, -4 }, { -10537, 10, -4 }, { 4149, 10, -4 }, { -22116, 10, -4 }, { 27276, 10, -4 }, { -3429, 10, -3 }, { -23727, 10, -4 }, { 40734, 10, -4 }, { 20834, 10, -4 }, { -6297, 10, -4 }, { -19431, 10, -4 }, { 40523, 10, -4 }, { 47253, 10, -4 }, { 18193, 10, -4 }, { -14682, 10, -4 }, { -31604, 10, -4 }, { -34334, 10, -4 }, { -38832, 10, -4 }, { -2, 10, -2 }, { -34182, 10, -4 }, { 4507, 10, -4 }, { -40183, 10, -4 }, { 9735, 10, -4 }, { -2449, 10, -4 }, { -32422, 10, -4 }, { 2218, 10, -3 }, { -44539, 10, -4 }, { -25712, 10, -4 }, { 46192, 10, -4 }, { -4152, 10, -4 }, { 45599, 10, -4 }, { 57568, 10, -4 } }, z { { -6477, 10, -4 }, { -15347, 10, -4 }, { -21556, 10, -4 }, { -5895, 10, -4 }, { -4637, 10, -4 }, { -20459, 10, -4 }, { -249, 10, -4 }, { 13736, 10, -4 }, { 9741, 10, -4 }, { -7672, 10, -4 }, { 24358, 10, -4 }, { 18906, 10, -4 }, { 6317, 10, -4 }, { -3914, 10, -4 }, { 8785, 10, -4 }, { -10832, 10, -4 }, { 2441, 10, -4 }, { 3539, 10, -4 }, { 5767, 10, -4 }, { 11014, 10, -4 }, { 21738, 10, -4 }, { 5956, 10, -4 }, { 16679, 10, -4 }, { -34, 10, -3 }, { -7305, 10, -4 }, { 708, 10, -4 }, { -21139, 10, -4 }, { -4343, 10, -4 }, { 1321, 10, -4 }, { 15281, 10, -4 }, { -17649, 10, -4 }, { -24571, 10, -4 }, { 3067, 10, -4 }, { -10589, 10, -4 }, { -6559, 10, -4 }, { -3727, 10, -4 }, { 18687, 10, -4 }, { 1258, 10, -3 }, { -7366, 10, -4 }, { 30912, 10, -4 }, { 30754, 10, -4 }, { 9191, 10, -4 }, { 872, 10, -3 }, { 27913, 10, -4 }, { -386, 10, -4 }, { 19409, 10, -4 }, { -2102, 10, -4 }, { 2037, 10, -4 }, { -26712, 10, -4 }, { 3718, 10, -4 }, { 20145, 10, -4 }, { -20283, 10, -4 }, { -32655, 10, -4 }, { -1546, 10, -4 }, { -10498, 10, -4 }, { 26095, 10, -4 }, { 15235, 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 "0396167B00000001" }, { 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 { 119813, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40771, 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 { "10256941 240 16977298177330491024", "10439779 11 18188756362244290120", "10764073 3 18118099568207648160", "10985338 8 17391928333097761988", "11115154 58 18270978842349092024", "11170278 133 16958152982245559629", "11421498 54 16837110410371589446", "11720765 8 18272652312537980818", "11966995 178 18334851707154840389", "12128747 34 18410294743827221637", "12166972 35 18060429022782349679", "12788726 201 17975703788235655842", "12925494 130 18187638086701287529", "14068700 675 17774734060704942970", "14068700 686 17691968580310619891", "14347329 18 17095250215181254826", "15001296 14 18335409172029453769", "15210252 30 17240495714654399814", "16988056 13 18413111688797272024", "16992828 155 16320905205767587904", "22393880 68 18408039611335094531", "23559900 14 18343582936589310547", "3388396 114 17702400622239813088", "376196 1 17906727356549072546", "4066623 53 18334576790340158774", "4366758 6 17557980930194616816", "437795 70 18261683579632585319", "437815 12 18272097033121882612", "4403749 210 17263275637230812880", "44317340 157 18272374217632239835", "46194498 28 18271807985654261203", "508180 173 18335430023488462584", "508706 21 17821732766938462883", "513532 50 18337105761204188874", "550186 83 16298376968312371740", "6004065 56 18271529792876375722", "6086070 43 18411136896603609227", "77296 10 18271246135707989375" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74589, 10, -2 }, { 1623, 10, -2 }, { 584, 10, -2 }, { 214, 10, -2 }, { 2515, 10, -2 }, { 442, 10, -2 }, { -7, 10, -2 }, { -452, 10, -2 }, { 889, 10, -2 }, { -53, 10, -1 }, { -31, 10, -2 }, { -201, 10, -2 }, { -57, 10, -2 }, { 431, 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 { 1663313, 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 { 3976, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2, 147, 43, 144, 76, 18, 109, 28, 86, 100, 68, 115, 90, 126, 124, 148, 60, 23, 81, 53, 110, 57, 36, 119, 85, 30, 107, 52, 79, 37, 136, 82, 63, 102, 121, 31, 134, 106, 44, 77, 130, 13, 145, 47, 67, 24, 27, 132, 139, 108, 72, 116, 64, 42, 146, 25, 17, 103, 131, 91, 78, 50, 29, 101, 39, 118, 20, 89, 120, 123, 111, 142, 97, 19, 38, 99, 46, 137, 49, 45, 135, 95, 32, 65, 61, 104, 75, 4, 93, 69, 54, 138, 70, 21, 41, 5, 84, 12, 3, 133, 113, 141, 92, 88, 7, 10, 140, 94, 96, 125, 58, 16, 34, 59, 80, 11, 74, 98, 9, 71, 73, 6, 114, 66, 122, 87, 112, 117, 48, 127, 33, 8, 51, 105, 35, 55, 14, 40, 129, 83, 26, 62, 56, 22, 128, 15, 143 } } } } }, 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 { "51", "1 -0.18", "10 -0.62", "11 0.51", "12 -0.14", "13 0.41", "16 0.31", "17 0.62", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 1.16", "35 -0.15", "36 0.18", "37 -0.15", "38 -0.15", "39 1.16", "4 -0.34", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.34", "7 -0.34", "8 -0.87", "9 -0.62" } }, { 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 { 7, 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 { "8", "1 8 donor", "3 8 9 13 cation", "3 9 10 17 cation", "6 12 15 20 21 22 23 rings", "6 14 16 25 27 31 32 rings", "6 18 26 28 29 35 36 rings", "6 19 24 30 33 37 38 rings", "6 9 10 13 14 16 17 rings" } } }, count { heavy-atom 39, 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 3 } } }