PC-Compounds ::= { { id { id cid 53316283 }, 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 { f, f, f, f, f, f, 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, 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, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 36, 36, 36, 37, 38, 39, 39, 39 }, aid2 { 35, 35, 35, 40, 40, 40, 21, 39, 21, 13, 15, 16, 12, 15, 15, 20, 47, 14, 17, 41, 14, 19, 21, 18, 42, 43, 22, 23, 24, 25, 44, 45, 46, 26, 48, 49, 28, 50, 29, 51, 27, 52, 30, 53, 33, 34, 31, 35, 32, 54, 32, 55, 31, 56, 57, 58, 37, 59, 38, 60, 37, 38, 40, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 14, bottom 17, below 41, 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 }, conformers { { x { { -5736, 10, -4 }, { -27053, 10, -4 }, { -14976, 10, -4 }, { -59736, 10, -4 }, { -45669, 10, -4 }, { -56463, 10, -4 }, { 50114, 10, -4 }, { 56254, 10, -4 }, { 19656, 10, -4 }, { 14192, 10, -4 }, { 843, 10, -4 }, { 25819, 10, -4 }, { 324, 10, -2 }, { 35578, 10, -4 }, { 11784, 10, -4 }, { 14819, 10, -4 }, { 21162, 10, -4 }, { 1956, 10, -4 }, { 42021, 10, -4 }, { -7773, 10, -4 }, { 48594, 10, -4 }, { 982, 10, -3 }, { 28239, 10, -4 }, { -451, 10, -4 }, { -7571, 10, -4 }, { -18749, 10, -4 }, { -12383, 10, -4 }, { 5551, 10, -4 }, { 23972, 10, -4 }, { -19505, 10, -4 }, { -2191, 10, -3 }, { 12628, 10, -4 }, { -29507, 10, -4 }, { -18175, 10, -4 }, { -14959, 10, -4 }, { -39118, 10, -4 }, { -39692, 10, -4 }, { -2836, 10, -3 }, { 62379, 10, -4 }, { -49999, 10, -4 }, { 31125, 10, -4 }, { 13625, 10, -4 }, { 21732, 10, -4 }, { 39113, 10, -4 }, { 5234, 10, -3 }, { 42349, 10, -4 }, { -949, 10, -4 }, { -2347, 10, -4 }, { -12356, 10, -4 }, { 4022, 10, -4 }, { 37079, 10, -4 }, { 7049, 10, -4 }, { -5807, 10, -4 }, { -3304, 10, -4 }, { 29477, 10, -4 }, { -26925, 10, -4 }, { -31272, 10, -4 }, { 9295, 10, -4 }, { -30051, 10, -4 }, { -9882, 10, -4 }, { -47971, 10, -4 }, { -27821, 10, -4 }, { 70908, 10, -4 }, { 63056, 10, -4 }, { 62426, 10, -4 } }, y { { 5519, 10, -4 }, { 7727, 10, -4 }, { -4867, 10, -4 }, { -816, 10, -3 }, { -22703, 10, -4 }, { -26997, 10, -4 }, { -2882, 10, -4 }, { -10244, 10, -4 }, { 18279, 10, -4 }, { -2864, 10, -4 }, { 15431, 10, -4 }, { -9095, 10, -4 }, { 13776, 10, -4 }, { 737, 10, -4 }, { 9761, 10, -4 }, { 31684, 10, -4 }, { -19662, 10, -4 }, { 30727, 10, -4 }, { 24041, 10, -4 }, { 7917, 10, -4 }, { -4864, 10, -4 }, { -17397, 10, -4 }, { -31612, 10, -4 }, { 19706, 10, -4 }, { 40863, 10, -4 }, { 1442, 10, -4 }, { 18821, 10, -4 }, { -27085, 10, -4 }, { -41299, 10, -4 }, { 39977, 10, -4 }, { 28955, 10, -4 }, { -39036, 10, -4 }, { 9075, 10, -4 }, { -12198, 10, -4 }, { 7043, 10, -4 }, { -10573, 10, -4 }, { 3068, 10, -4 }, { -18205, 10, -4 }, { -7813, 10, -4 }, { -16994, 10, -4 }, { -14254, 10, -4 }, { 37712, 10, -4 }, { 37264, 10, -4 }, { 26982, 10, -4 }, { 20437, 10, -4 }, { 32913, 10, -4 }, { 25392, 10, -4 }, { 554, 10, -4 }, { 14691, 10, -4 }, { -8318, 10, -4 }, { -33532, 10, -4 }, { 12006, 10, -4 }, { 49499, 10, -4 }, { -25453, 10, -4 }, { -50608, 10, -4 }, { 47865, 10, -4 }, { 28453, 10, -4 }, { -46588, 10, -4 }, { 19714, 10, -4 }, { -18286, 10, -4 }, { 9195, 10, -4 }, { -28836, 10, -4 }, { -2779, 10, -4 }, { -18648, 10, -4 }, { -5624, 10, -4 } }, z { { -36356, 10, -4 }, { -32684, 10, -4 }, { -19709, 10, -4 }, { -2559, 10, -4 }, { -1052, 10, -3 }, { 7794, 10, -4 }, { -10842, 10, -4 }, { 1023, 10, -3 }, { 9123, 10, -4 }, { 19261, 10, -4 }, { 23282, 10, -4 }, { 12666, 10, -4 }, { 4967, 10, -4 }, { 6527, 10, -4 }, { 17124, 10, -4 }, { 5479, 10, -4 }, { 2755, 10, -4 }, { -2245, 10, -4 }, { -565, 10, -4 }, { 31808, 10, -4 }, { 2468, 10, -4 }, { -504, 10, -3 }, { 1467, 10, -4 }, { -10449, 10, -4 }, { -1208, 10, -4 }, { 23828, 10, -4 }, { -17617, 10, -4 }, { -14124, 10, -4 }, { -7616, 10, -4 }, { -8375, 10, -4 }, { -16581, 10, -4 }, { -15411, 10, -4 }, { 19291, 10, -4 }, { 20966, 10, -4 }, { -26397, 10, -4 }, { 9031, 10, -4 }, { 11892, 10, -4 }, { 13567, 10, -4 }, { -16335, 10, -4 }, { 1108, 10, -4 }, { 20791, 10, -4 }, { 14567, 10, -4 }, { -905, 10, -4 }, { -10701, 10, -4 }, { -1007, 10, -4 }, { 5856, 10, -4 }, { 22796, 10, -4 }, { 37869, 10, -4 }, { 39129, 10, -4 }, { -4077, 10, -4 }, { 7487, 10, -4 }, { -11881, 10, -4 }, { 5148, 10, -4 }, { -20176, 10, -4 }, { -8615, 10, -4 }, { -7561, 10, -4 }, { -2207, 10, -3 }, { -22469, 10, -4 }, { 21442, 10, -4 }, { 24461, 10, -4 }, { 8435, 10, -4 }, { 11381, 10, -4 }, { -11682, 10, -4 }, { -14959, 10, -4 }, { -27045, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8ABB00000001" }, { 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 { 1051844, 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 { 35522, 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 { "10032420 55 18260268521506064760", "11285246 1 16469800396159388999", "11578080 2 17464285750190731934", "11621639 254 18265638618349524708", "11828532 37 17313664975442178507", "12107698 1 17894904136153698648", "12156800 1 18048349719151243556", "131258 38 17200209728397628247", "14068700 675 18130232652590443539", "15274700 242 16173402822004195778", "15406563 42 17894923884033738462", "20764821 26 17974005042237985586", "20775438 99 17691381041442523998", "35225 105 13397488045754904833", "463206 1 17774161356870554859", "469060 322 18128512977391322959" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75286, 10, -2 }, { 979, 10, -2 }, { 495, 10, -2 }, { 289, 10, -2 }, { 225, 10, -2 }, { 29, 10, -2 }, { -78, 10, -2 }, { -578, 10, -2 }, { -29, 10, -2 }, { -36, 10, -2 }, { -18, 10, -1 }, { -18, 10, -1 }, { 51, 10, -2 }, { 16, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 163787, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4106, 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, 130, 112, 255, 101, 136, 151, 250, 5, 172, 6, 82, 158, 165, 163, 259, 268, 43, 110, 27, 270, 231, 208, 217, 83, 121, 246, 32, 275, 211, 76, 265, 271, 64, 161, 15, 85, 143, 230, 235, 94, 274, 145, 251, 170, 207, 48, 135, 189, 38, 157, 176, 122, 120, 63, 174, 65, 160, 215, 42, 249, 262, 73, 226, 210, 216, 283, 61, 177, 21, 205, 9, 115, 214, 31, 114, 238, 203, 222, 126, 25, 266, 54, 52, 192, 237, 247, 200, 243, 16, 97, 239, 244, 199, 53, 257, 179, 79, 108, 191, 26, 229, 204, 225, 221, 209, 279, 252, 150, 162, 36, 232, 186, 18, 72, 166, 103, 159, 140, 137, 23, 4, 164, 248, 99, 139, 96, 19, 258, 285, 183, 55, 286, 194, 133, 87, 269, 13, 117, 198, 253, 57, 169, 181, 278, 144, 100, 39, 281, 190, 10, 240, 109, 155, 33, 267, 116, 272, 227, 17, 156, 51, 224, 233, 92, 78, 142, 254, 107, 34, 197, 37, 153, 20, 234, 175, 128, 44, 7, 127, 167, 263, 168, 206, 261, 59, 129, 113, 56, 24, 105, 184, 152, 202, 2, 185, 218, 111, 75, 236, 84, 22, 173, 70, 241, 123, 45, 141, 41, 264, 280, 58, 90, 81, 89, 171, 178, 14, 80, 62, 46, 119, 193, 91, 30, 71, 188, 196, 148, 3, 68, 187, 125, 245, 40, 213, 146, 223, 138, 154, 228, 104, 29, 69, 260, 284, 277, 74, 12, 8, 28, 11, 182, 50, 67, 132, 49, 212, 180, 242, 131, 149, 276, 93, 102, 118, 220, 66, 95, 134, 60, 256, 88, 106, 98, 86, 35, 282, 195, 124, 201, 219, 147, 273, 77, 47 } } } } }, 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 -0.34", "10 -0.7", "11 -0.82", "12 0.53", "13 -0.04", "14 -0.12", "15 0.55", "16 0.51", "17 -0.14", "18 -0.14", "19 0.14", "2 -0.34", "20 0.51", "21 0.71", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 1.16", "36 -0.14", "37 -0.15", "38 -0.15", "39 0.28", "4 -0.34", "40 1.16", "47 0.4", "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", "58 0.15", "59 0.15", "6 -0.34", "60 0.15", "61 0.15", "62 0.15", "7 -0.43", "8 -0.57", "9 -0.52" } }, { 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 { 104, 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 { "7", "1 11 donor", "1 8 acceptor", "4 9 10 11 15 cation", "6 17 22 23 28 29 32 rings", "6 18 24 25 27 30 31 rings", "6 26 33 34 36 37 38 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 40, 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 } } }