PC-Compounds ::= { { id { id cid 53316224 }, 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 }, element { f, f, f, o, 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, 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, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 40, 40, 40, 41, 41 }, aid2 { 29, 29, 29, 20, 40, 20, 34, 41, 37, 41, 14, 15, 16, 11, 15, 15, 22, 52, 12, 13, 42, 17, 43, 44, 14, 20, 18, 19, 45, 46, 21, 47, 48, 49, 50, 51, 23, 25, 26, 27, 24, 53, 54, 28, 29, 30, 32, 31, 55, 35, 56, 36, 57, 33, 58, 34, 59, 33, 60, 38, 61, 62, 37, 39, 63, 39, 64, 38, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 12, bottom 13, below 42, 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 }, conformers { { x { { 35231, 10, -4 }, { 48906, 10, -4 }, { 3341, 10, -3 }, { -44831, 10, -4 }, { -49746, 10, -4 }, { 4457, 10, -3 }, { 6264, 10, -3 }, { -5386, 10, -4 }, { -15282, 10, -4 }, { 7621, 10, -4 }, { -28686, 10, -4 }, { -34431, 10, -4 }, { -29078, 10, -4 }, { -17793, 10, -4 }, { -4891, 10, -4 }, { 6818, 10, -4 }, { -38136, 10, -4 }, { -17637, 10, -4 }, { 12808, 10, -4 }, { -42472, 10, -4 }, { -43646, 10, -4 }, { 10294, 10, -4 }, { 26591, 10, -4 }, { 24456, 10, -4 }, { 4366, 10, -4 }, { -35043, 10, -4 }, { -57348, 10, -4 }, { 31932, 10, -4 }, { 35829, 10, -4 }, { 27023, 10, -4 }, { 9707, 10, -4 }, { 35, 10, -1 }, { 23491, 10, -4 }, { 40175, 10, -4 }, { -40145, 10, -4 }, { -62449, 10, -4 }, { 50495, 10, -4 }, { 48231, 10, -4 }, { -53848, 10, -4 }, { -5756, 10, -3 }, { 58812, 10, -4 }, { -34704, 10, -4 }, { -43427, 10, -4 }, { -27219, 10, -4 }, { 5062, 10, -4 }, { 13565, 10, -4 }, { -29417, 10, -4 }, { -45552, 10, -4 }, { -9996, 10, -4 }, { -27051, 10, -4 }, { -15724, 10, -4 }, { 15493, 10, -4 }, { 3451, 10, -4 }, { 866, 10, -3 }, { -6434, 10, -4 }, { -24346, 10, -4 }, { -64148, 10, -4 }, { 42635, 10, -4 }, { 19007, 10, -4 }, { 3132, 10, -4 }, { 32941, 10, -4 }, { 27649, 10, -4 }, { -33447, 10, -4 }, { -73118, 10, -4 }, { 56388, 10, -4 }, { -5782, 10, -3 }, { -58256, 10, -4 }, { -65624, 10, -4 }, { -58436, 10, -4 }, { 637, 10, -2 }, { 62311, 10, -4 } }, y { { 23894, 10, -4 }, { 21903, 10, -4 }, { 37155, 10, -4 }, { 2914, 10, -3 }, { 2951, 10, -3 }, { -29716, 10, -4 }, { -22471, 10, -4 }, { 20701, 10, -4 }, { 3083, 10, -4 }, { 5144, 10, -4 }, { 751, 10, -3 }, { -3324, 10, -4 }, { 21116, 10, -4 }, { 27239, 10, -4 }, { 9454, 10, -4 }, { 25722, 10, -4 }, { -15815, 10, -4 }, { 4106, 10, -3 }, { 1515, 10, -3 }, { 27075, 10, -4 }, { -26592, 10, -4 }, { -8518, 10, -4 }, { 14444, 10, -4 }, { -12067, 10, -4 }, { 5966, 10, -4 }, { -35925, 10, -4 }, { -27233, 10, -4 }, { 4552, 10, -4 }, { 24166, 10, -4 }, { -19549, 10, -4 }, { -3926, 10, -4 }, { -7838, 10, -4 }, { -4634, 10, -4 }, { -22578, 10, -4 }, { -45899, 10, -4 }, { -37206, 10, -4 }, { -1844, 10, -3 }, { -11044, 10, -4 }, { -4654, 10, -3 }, { 34939, 10, -4 }, { -29612, 10, -4 }, { 8142, 10, -4 }, { 33, 10, -3 }, { -5858, 10, -4 }, { 34349, 10, -4 }, { 29275, 10, -4 }, { -19748, 10, -4 }, { -13366, 10, -4 }, { 47321, 10, -4 }, { 46455, 10, -4 }, { 40493, 10, -4 }, { 11545, 10, -4 }, { -15239, 10, -4 }, { -10348, 10, -4 }, { 6331, 10, -4 }, { -35512, 10, -4 }, { -20007, 10, -4 }, { 3793, 10, -4 }, { -22969, 10, -4 }, { -11048, 10, -4 }, { -2015, 10, -4 }, { -12341, 10, -4 }, { -53162, 10, -4 }, { -37702, 10, -4 }, { -7798, 10, -4 }, { -54304, 10, -4 }, { 36101, 10, -4 }, { 28346, 10, -4 }, { 44804, 10, -4 }, { -24921, 10, -4 }, { -39966, 10, -4 } }, z { { -7, 10, -1 }, { 9788, 10, -4 }, { 10065, 10, -4 }, { 8052, 10, -4 }, { -14569, 10, -4 }, { 9133, 10, -4 }, { -507, 10, -3 }, { -4162, 10, -4 }, { -17238, 10, -4 }, { -16463, 10, -4 }, { -13104, 10, -4 }, { -3953, 10, -4 }, { -6562, 10, -4 }, { -2365, 10, -4 }, { -12637, 10, -4 }, { 2331, 10, -4 }, { -11891, 10, -4 }, { 3753, 10, -4 }, { 11188, 10, -4 }, { -5127, 10, -4 }, { -2909, 10, -4 }, { -19564, 10, -4 }, { 13206, 10, -4 }, { -15972, 10, -4 }, { 17426, 10, -4 }, { 2877, 10, -4 }, { -383, 10, -4 }, { 21465, 10, -4 }, { 6635, 10, -4 }, { -4458, 10, -4 }, { 25685, 10, -4 }, { -24257, 10, -4 }, { 27705, 10, -4 }, { -1589, 10, -4 }, { 11188, 10, -4 }, { 7927, 10, -4 }, { -9697, 10, -4 }, { -21123, 10, -4 }, { 13713, 10, -4 }, { 11095, 10, -4 }, { 686, 10, -3 }, { -22265, 10, -4 }, { 1169, 10, -4 }, { 3937, 10, -4 }, { 883, 10, -3 }, { -5495, 10, -4 }, { -17268, 10, -4 }, { -19604, 10, -4 }, { -987, 10, -4 }, { 2356, 10, -4 }, { 14517, 10, -4 }, { -16274, 10, -4 }, { -14223, 10, -4 }, { -30253, 10, -4 }, { 16373, 10, -4 }, { 1002, 10, -4 }, { -4817, 10, -4 }, { 23172, 10, -4 }, { 1994, 10, -4 }, { 30584, 10, -4 }, { -33205, 10, -4 }, { 34128, 10, -4 }, { 15699, 10, -4 }, { 9898, 10, -4 }, { -27481, 10, -4 }, { 20186, 10, -4 }, { 21943, 10, -4 }, { 7742, 10, -4 }, { 6442, 10, -4 }, { 15476, 10, -4 }, { 603, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8A8000000001" }, { 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 { 114376, 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 { 50903, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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132, 10, -2 }, { 34, 10, -2 }, { 1156, 10, -2 }, { 74, 10, -2 }, { 903, 10, -2 }, { 2, 10, 0 }, { -189, 10, -2 }, { 27, 10, -2 }, { 279, 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 { 1709416, 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 { 4262, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 208, 112, 148, 21, 216, 80, 89, 240, 34, 70, 172, 132, 155, 241, 137, 39, 55, 128, 117, 126, 195, 103, 67, 236, 222, 11, 209, 118, 168, 175, 51, 30, 212, 40, 189, 201, 108, 220, 135, 3, 90, 154, 226, 186, 192, 164, 131, 109, 206, 188, 191, 229, 230, 167, 63, 127, 88, 219, 72, 8, 60, 27, 15, 225, 200, 142, 111, 96, 91, 58, 73, 231, 190, 123, 44, 65, 173, 49, 69, 243, 38, 147, 146, 227, 238, 213, 92, 244, 178, 74, 22, 16, 184, 121, 197, 234, 235, 139, 182, 166, 98, 207, 145, 83, 95, 152, 171, 46, 157, 5, 113, 93, 159, 181, 6, 161, 33, 214, 165, 204, 180, 185, 57, 48, 179, 43, 61, 196, 62, 45, 210, 85, 116, 66, 237, 242, 215, 158, 169, 110, 224, 106, 77, 104, 71, 81, 140, 205, 9, 176, 151, 42, 134, 52, 86, 144, 114, 20, 53, 125, 194, 120, 32, 13, 203, 141, 130, 163, 50, 170, 47, 119, 79, 64, 233, 99, 202, 174, 232, 31, 153, 76, 54, 133, 228, 149, 97, 217, 59, 14, 156, 183, 56, 211, 223, 4, 136, 37, 245, 143, 102, 199, 239, 105, 100, 28, 162, 198, 10, 18, 87, 17, 107, 193, 218, 101, 129, 94, 138, 124, 115, 36, 2, 7, 26, 29, 41, 160, 122, 12, 23, 187, 24, 221, 82, 150, 35, 84, 19, 177, 75, 78, 25, 68 } } } } }, 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 { "53", "1 -0.34", "10 -0.82", "11 0.38", "13 -0.12", "14 -0.04", "15 0.55", "16 0.51", "17 0.14", "18 0.14", "19 -0.14", "2 -0.34", "20 0.71", "21 -0.14", "22 0.51", "23 -0.14", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.08", "35 -0.15", "36 -0.15", "37 0.08", "38 -0.15", "39 -0.15", "4 -0.43", "40 0.28", "41 0.56", "5 -0.57", "52 0.4", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.36", "8 -0.52", "9 -0.7" } }, { 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 { "10", "1 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "4 8 9 10 15 cation", "5 6 7 34 37 41 rings", "6 19 23 25 28 31 33 rings", "6 21 26 27 35 36 39 rings", "6 24 30 32 34 37 38 rings", "6 8 9 11 13 14 15 rings" } } }, count { heavy-atom 41, 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 2 } } }