PC-Compounds ::= { { id { id cid 69812973 }, 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 }, element { s, o, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 11, 13, 19, 24, 8, 9, 10, 11, 14, 6, 7, 11, 30, 8, 31, 32, 9, 33, 34, 35, 36, 37, 38, 12, 39, 40, 15, 16, 14, 17, 18, 19, 41, 20, 42, 22, 43, 23, 44, 21, 21, 45, 46, 23, 47, 48, 25, 26, 27, 49, 28, 50, 29, 51, 29, 52, 53 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { -4717, 10, -3 }, { 49758, 10, -4 }, { 9257, 10, -4 }, { -33462, 10, -4 }, { -19674, 10, -4 }, { -9461, 10, -4 }, { -13309, 10, -4 }, { 3598, 10, -4 }, { -115, 10, -4 }, { 22003, 10, -4 }, { -32588, 10, -4 }, { 33174, 10, -4 }, { -55699, 10, -4 }, { -46658, 10, -4 }, { 36338, 10, -4 }, { 40355, 10, -4 }, { -69404, 10, -4 }, { -51532, 10, -4 }, { 46682, 10, -4 }, { 50699, 10, -4 }, { 53864, 10, -4 }, { -73965, 10, -4 }, { -65163, 10, -4 }, { 39286, 10, -4 }, { 28895, 10, -4 }, { 39138, 10, -4 }, { 18352, 10, -4 }, { 28597, 10, -4 }, { 18203, 10, -4 }, { -21941, 10, -4 }, { -13614, 10, -4 }, { -7364, 10, -4 }, { -115, 10, -2 }, { -20205, 10, -4 }, { 1765, 10, -4 }, { 10552, 10, -4 }, { 4218, 10, -4 }, { -2072, 10, -4 }, { 21185, 10, -4 }, { 24977, 10, -4 }, { 30853, 10, -4 }, { 37993, 10, -4 }, { -76334, 10, -4 }, { -44744, 10, -4 }, { 56287, 10, -4 }, { 61928, 10, -4 }, { -84536, 10, -4 }, { -68893, 10, -4 }, { 28863, 10, -4 }, { 47207, 10, -4 }, { 10281, 10, -4 }, { 28481, 10, -4 }, { 9999, 10, -4 } }, y { { -19007, 10, -4 }, { 12592, 10, -4 }, { -19618, 10, -4 }, { 2723, 10, -4 }, { -18081, 10, -4 }, { -15249, 10, -4 }, { -15401, 10, -4 }, { -22861, 10, -4 }, { -23011, 10, -4 }, { -26533, 10, -4 }, { -10373, 10, -4 }, { -19937, 10, -4 }, { -4071, 10, -4 }, { 6491, 10, -4 }, { -657, 10, -3 }, { -27189, 10, -4 }, { -1862, 10, -4 }, { 19724, 10, -4 }, { -454, 10, -4 }, { -21073, 10, -4 }, { -7706, 10, -4 }, { 11329, 10, -4 }, { 21997, 10, -4 }, { 21604, 10, -4 }, { 21229, 10, -4 }, { 31065, 10, -4 }, { 30316, 10, -4 }, { 40152, 10, -4 }, { 39774, 10, -4 }, { -28838, 10, -4 }, { -1813, 10, -3 }, { -4481, 10, -4 }, { -4645, 10, -4 }, { -18388, 10, -4 }, { -33648, 10, -4 }, { -20052, 10, -4 }, { -20275, 10, -4 }, { -33813, 10, -4 }, { -37199, 10, -4 }, { -2618, 10, -3 }, { -1117, 10, -4 }, { -37605, 10, -4 }, { -10143, 10, -4 }, { 28132, 10, -4 }, { -26716, 10, -4 }, { -2994, 10, -4 }, { 13259, 10, -4 }, { 32189, 10, -4 }, { 14108, 10, -4 }, { 31401, 10, -4 }, { 30053, 10, -4 }, { 47518, 10, -4 }, { 46853, 10, -4 } }, z { { -1232, 10, -4 }, { -485, 10, -4 }, { 7516, 10, -4 }, { 1042, 10, -4 }, { 3044, 10, -4 }, { -8082, 10, -4 }, { 16772, 10, -4 }, { -5652, 10, -4 }, { 18313, 10, -4 }, { 9448, 10, -4 }, { 1094, 10, -4 }, { 1808, 10, -4 }, { -2464, 10, -4 }, { -989, 10, -4 }, { 4233, 10, -4 }, { -7702, 10, -4 }, { -4582, 10, -4 }, { -1662, 10, -4 }, { -2848, 10, -4 }, { -14786, 10, -4 }, { -12358, 10, -4 }, { -5206, 10, -4 }, { -3768, 10, -4 }, { 472, 10, -4 }, { -8826, 10, -4 }, { 10721, 10, -4 }, { -7873, 10, -4 }, { 11673, 10, -4 }, { 2378, 10, -4 }, { 2628, 10, -4 }, { -17819, 10, -4 }, { -8643, 10, -4 }, { 18064, 10, -4 }, { 24763, 10, -4 }, { -659, 10, -3 }, { -13646, 10, -4 }, { 28011, 10, -4 }, { 18543, 10, -4 }, { 6959, 10, -4 }, { 20023, 10, -4 }, { 11879, 10, -4 }, { -9707, 10, -4 }, { -5713, 10, -4 }, { -552, 10, -4 }, { -22194, 10, -4 }, { -1791, 10, -3 }, { -6838, 10, -4 }, { -4283, 10, -4 }, { -17035, 10, -4 }, { 1799, 10, -3 }, { -15136, 10, -4 }, { 19652, 10, -4 }, { 3115, 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 "042942ED00000001" }, { 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 { 731302, 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 { 4067, 10, -2 } }, { 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 16116811611056875520", "10439779 11 18266166422242424056", "10673678 19 18273214227077709991", "10675989 125 18341612671946143536", "10763959 59 18411422795348823911", "11070050 100 16587737625189673451", "11331351 85 17322079275230246538", "11456790 92 17968090881193644530", "11828042 226 18045769093745245317", "11828042 279 17679572614064817255", "1200032 147 16082235033354743638", "12128747 34 18408322168506583237", "12166972 35 18060140899227575731", "12925494 130 18335980956730200097", "13402501 40 18260829328176047516", "13944108 23 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-576, 10, -2 }, { -88, 10, -2 }, { -97, 10, -2 }, { -41, 10, -2 }, { 184, 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 { 1268687, 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 { 32, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 125, 54, 206, 62, 130, 105, 137, 208, 218, 120, 219, 156, 197, 27, 124, 126, 172, 178, 74, 167, 140, 152, 210, 162, 70, 146, 154, 236, 112, 75, 196, 203, 84, 238, 114, 177, 209, 185, 216, 220, 174, 215, 55, 118, 201, 115, 12, 121, 132, 242, 205, 49, 36, 60, 188, 252, 198, 195, 232, 94, 214, 202, 245, 65, 169, 164, 129, 199, 213, 68, 223, 225, 116, 8, 99, 85, 194, 193, 190, 76, 230, 158, 155, 204, 166, 175, 247, 58, 149, 168, 93, 189, 20, 211, 181, 83, 31, 79, 144, 43, 117, 160, 163, 96, 237, 251, 123, 150, 80, 88, 101, 25, 246, 143, 50, 127, 72, 100, 98, 17, 241, 161, 35, 249, 73, 119, 227, 180, 113, 77, 138, 148, 97, 200, 45, 157, 173, 243, 231, 89, 78, 186, 61, 250, 179, 244, 44, 145, 81, 171, 147, 67, 212, 141, 136, 24, 7, 248, 90, 109, 176, 106, 128, 187, 207, 64, 39, 107, 87, 234, 226, 153, 48, 224, 56, 51, 151, 47, 5, 82, 217, 37, 40, 22, 71, 33, 139, 104, 30, 92, 23, 66, 183, 240, 192, 38, 229, 29, 103, 14, 86, 69, 228, 165, 239, 184, 170, 59, 2, 142, 133, 10, 32, 191, 131, 3, 91, 134, 18, 95, 57, 53, 21, 122, 16, 11, 221, 110, 19, 235, 46, 159, 233, 111, 222, 108, 182, 6, 28, 63, 42, 135, 34, 26, 4, 9, 52, 15, 102, 41, 13 } } } } }, 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 { "40", "1 -0.08", "10 0.41", "11 0.2", "12 -0.14", "13 0.04", "14 0.23", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.17", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.18", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "8 0.27", "9 0.27" } }, { 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 { 62, 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 { "8", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "5 1 4 11 13 14 rings", "6 12 15 16 19 20 21 rings", "6 13 14 17 18 22 23 rings", "6 24 25 26 27 28 29 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 29, 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 1 } } }