PC-Compounds ::= { { id { id cid 68835590 }, 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 }, element { cl, f, o, o, n, 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, 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, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 36, 38, 39 }, aid2 { 27, 33, 21, 22, 16, 12, 14, 46, 15, 19, 18, 29, 57, 16, 58, 59, 29, 39, 38, 39, 12, 13, 40, 41, 42, 43, 16, 44, 45, 15, 47, 48, 17, 20, 49, 25, 26, 24, 35, 24, 52, 23, 50, 51, 27, 28, 30, 31, 53, 27, 54, 28, 55, 56, 32, 33, 60, 34, 61, 37, 38, 36, 36, 62, 37, 63, 64, 65 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, triple, 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 }, conformers { { x { { -5154, 10, -3 }, { -79834, 10, -4 }, { -62395, 10, -4 }, { 98057, 10, -4 }, { 70344, 10, -4 }, { 43973, 10, -4 }, { -13262, 10, -4 }, { 11915, 10, -3 }, { -15405, 10, -4 }, { 4138, 10, -4 }, { 87786, 10, -4 }, { 84362, 10, -4 }, { 102385, 10, -4 }, { 6686, 10, -3 }, { 52438, 10, -4 }, { 105972, 10, -4 }, { 48596, 10, -4 }, { -25669, 10, -4 }, { 31035, 10, -4 }, { 35205, 10, -4 }, { -62875, 10, -4 }, { -50337, 10, -4 }, { -73698, 10, -4 }, { 26193, 10, -4 }, { -31827, 10, -4 }, { -31847, 10, -4 }, { -4416, 10, -3 }, { -4418, 10, -3 }, { -7247, 10, -4 }, { -71699, 10, -4 }, { -85759, 10, -4 }, { 6507, 10, -4 }, { -81759, 10, -4 }, { -95817, 10, -4 }, { 22416, 10, -4 }, { -93819, 10, -4 }, { 15154, 10, -4 }, { 11697, 10, -4 }, { -9137, 10, -4 }, { 8587, 10, -3 }, { 81267, 10, -4 }, { 90788, 10, -4 }, { 86413, 10, -4 }, { 104393, 10, -4 }, { 108996, 10, -4 }, { 64466, 10, -4 }, { 73166, 10, -4 }, { 68642, 10, -4 }, { 55705, 10, -4 }, { -53306, 10, -4 }, { -64839, 10, -4 }, { 31798, 10, -4 }, { 15723, 10, -4 }, { -27021, 10, -4 }, { -27172, 10, -4 }, { -48903, 10, -4 }, { -8383, 10, -4 }, { 125512, 10, -4 }, { 122948, 10, -4 }, { -62341, 10, -4 }, { -87462, 10, -4 }, { -105208, 10, -4 }, { -101649, 10, -4 }, { 2239, 10, -3 }, { -15449, 10, -4 } }, y { { 3477, 10, -4 }, { -42303, 10, -4 }, { -1039, 10, -4 }, { -43307, 10, -4 }, { -9681, 10, -4 }, { 10207, 10, -4 }, { 24874, 10, -4 }, { -3425, 10, -3 }, { 41372, 10, -4 }, { 50417, 10, -4 }, { -22151, 10, -4 }, { -9509, 10, -4 }, { -22085, 10, -4 }, { 2475, 10, -4 }, { 2492, 10, -4 }, { -34331, 10, -4 }, { -5203, 10, -4 }, { 18313, 10, -4 }, { 10188, 10, -4 }, { -4961, 10, -4 }, { -13437, 10, -4 }, { 5293, 10, -4 }, { -21996, 10, -4 }, { 2857, 10, -4 }, { 14552, 10, -4 }, { 15566, 10, -4 }, { 8042, 10, -4 }, { 9054, 10, -4 }, { 33584, 10, -4 }, { -28291, 10, -4 }, { -23662, 10, -4 }, { 33648, 10, -4 }, { -36251, 10, -4 }, { -31626, 10, -4 }, { 18433, 10, -4 }, { -37918, 10, -4 }, { 25378, 10, -4 }, { 42352, 10, -4 }, { 49429, 10, -4 }, { -31031, 10, -4 }, { -22956, 10, -4 }, { -8929, 10, -4 }, { -715, 10, -4 }, { -13202, 10, -4 }, { -21732, 10, -4 }, { -10535, 10, -4 }, { 3645, 10, -4 }, { 1127, 10, -3 }, { -11263, 10, -4 }, { -18795, 10, -4 }, { -11455, 10, -4 }, { -10853, 10, -4 }, { 3103, 10, -4 }, { 16527, 10, -4 }, { 18471, 10, -4 }, { 7079, 10, -4 }, { 24702, 10, -4 }, { -26709, 10, -4 }, { -41837, 10, -4 }, { -27079, 10, -4 }, { -18806, 10, -4 }, { -32923, 10, -4 }, { -44117, 10, -4 }, { 43203, 10, -4 }, { 55792, 10, -4 } }, z { { 22908, 10, -4 }, { 23666, 10, -4 }, { -476, 10, -3 }, { 20449, 10, -4 }, { -683, 10, -3 }, { -11187, 10, -4 }, { -3418, 10, -4 }, { 21755, 10, -4 }, { 13413, 10, -4 }, { 24228, 10, -4 }, { 5038, 10, -4 }, { -2818, 10, -4 }, { 9528, 10, -4 }, { -14048, 10, -4 }, { -18368, 10, -4 }, { 17714, 10, -4 }, { -29232, 10, -4 }, { -3677, 10, -4 }, { -15111, 10, -4 }, { -32966, 10, -4 }, { -11788, 10, -4 }, { -4204, 10, -4 }, { -5893, 10, -4 }, { -25823, 10, -4 }, { 8262, 10, -4 }, { -15878, 10, -4 }, { 7997, 10, -4 }, { -16142, 10, -4 }, { 6008, 10, -4 }, { 6392, 10, -4 }, { -12704, 10, -4 }, { 7121, 10, -4 }, { 1187, 10, -3 }, { -7227, 10, -4 }, { -7301, 10, -4 }, { 5061, 10, -4 }, { -717, 10, -4 }, { 16489, 10, -4 }, { 22196, 10, -4 }, { -1124, 10, -4 }, { 13835, 10, -4 }, { -11686, 10, -4 }, { 3409, 10, -4 }, { 15637, 10, -4 }, { 787, 10, -4 }, { 1464, 10, -4 }, { -22954, 10, -4 }, { -7726, 10, -4 }, { -34746, 10, -4 }, { -11125, 10, -4 }, { -22393, 10, -4 }, { -41428, 10, -4 }, { -28668, 10, -4 }, { 17817, 10, -4 }, { -25253, 10, -4 }, { -25726, 10, -4 }, { -12335, 10, -4 }, { 1937, 10, -3 }, { 27318, 10, -4 }, { 11779, 10, -4 }, { -22275, 10, -4 }, { -12526, 10, -4 }, { 9327, 10, -4 }, { 18188, 10, -4 }, { 28277, 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 "041A590600000001" }, { 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 { 103222, 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 { 66109, 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 { "10952577 141 9295280665091288370", "117089 54 18058471888232443063", "11828532 37 18265903629618998423", "12342043 65 18268431403638327469", "13530399 1 11167938070283212878", "13782708 43 18267026236478201245", "14359421 15 18187645830148008051", "14965480 1 17751934764271680699", "16990366 60 18342741861607068781", "19301679 30 17917439747841565121", "19303781 99 18342449370208407077", "19841028 212 18129388266673855797", "2026 5 18040999518669643450", "20721686 146 10087644810010320226", "21033648 29 10879727480998302573", "21792965 78 17822013077399216594", "21987483 16 18411696630634087784", "23569943 247 18269556204160031867", "4461854 278 16773528762113149165", "6201320 82 8646497348863637447", "9962374 69 17631169870099539045" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75557, 10, -2 }, { 3837, 10, -2 }, { 71, 10, -1 }, { 286, 10, -2 }, { 509, 10, -1 }, { 271, 10, -2 }, { -47, 10, -2 }, { -8068, 10, -2 }, { 1589, 10, -2 }, { -175, 10, -2 }, { 743, 10, -2 }, { 399, 10, -2 }, { -36, 10, -2 }, { -488, 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 { 1609287, 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 { 4177, 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, 98, 174, 114, 149, 141, 184, 134, 96, 130, 53, 145, 108, 163, 60, 73, 92, 154, 103, 142, 165, 144, 171, 99, 27, 128, 48, 151, 80, 181, 120, 66, 76, 135, 95, 86, 166, 49, 42, 117, 125, 110, 78, 43, 126, 111, 118, 100, 182, 77, 88, 167, 24, 172, 164, 26, 159, 176, 14, 147, 123, 158, 56, 104, 54, 44, 175, 40, 107, 35, 68, 169, 180, 83, 64, 152, 74, 178, 156, 143, 168, 39, 57, 160, 37, 124, 63, 173, 59, 52, 170, 148, 132, 62, 109, 101, 18, 71, 23, 75, 25, 84, 102, 129, 136, 140, 30, 87, 17, 72, 179, 139, 69, 10, 38, 47, 94, 81, 16, 150, 21, 31, 121, 138, 67, 115, 137, 51, 90, 65, 58, 79, 157, 146, 93, 183, 20, 82, 70, 13, 113, 127, 85, 177, 112, 91, 3, 7, 133, 28, 106, 153, 89, 119, 6, 33, 50, 15, 8, 45, 122, 22, 162, 12, 46, 161, 116, 32, 29, 11, 5, 61, 41, 34, 105, 131, 2, 36, 19, 4, 155, 55, 9, 97 } } } } }, 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 { "54", "1 -0.18", "10 -0.62", "12 0.27", "13 0.06", "14 0.41", "15 0.17", "16 0.57", "17 -0.15", "18 0.1", "19 0.38", "2 -0.19", "20 -0.15", "21 0.42", "22 0.08", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "28 -0.15", "29 0.41", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.07", "33 0.19", "34 -0.15", "35 -0.07", "36 -0.15", "37 -0.07", "38 0.16", "39 0.47", "4 -0.57", "46 0.36", "49 0.15", "5 -0.9", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.4", "58 0.37", "59 0.37", "6 -0.62", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.6", "8 -0.8", "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 { 11, 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 { "13", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 7 9 29 cation", "3 9 10 39 cation", "6 18 22 25 26 27 28 rings", "6 23 30 31 33 34 36 rings", "6 6 15 17 19 20 24 rings", "6 9 10 29 32 38 39 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 9 } } }