PC-Compounds ::= { { id { id cid 70736296 }, 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 }, element { 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 19, 10, 14, 10, 13, 35, 11, 14, 36, 21, 24, 8, 9, 10, 26, 14, 27, 28, 11, 16, 18, 13, 15, 29, 30, 31, 32, 17, 33, 34, 19, 37, 21, 38, 39, 20, 40, 20, 41, 22, 23, 42, 25, 43, 25, 44, 45 }, order { single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 26, 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 }, conformers { { x { { -9746, 10, -4 }, { 26153, 10, -4 }, { 5811, 10, -3 }, { 8865, 10, -4 }, { 40276, 10, -4 }, { -5092, 10, -3 }, { 26275, 10, -4 }, { 41521, 10, -4 }, { 20554, 10, -4 }, { 20663, 10, -4 }, { 27602, 10, -4 }, { -9011, 10, -4 }, { 1338, 10, -4 }, { 47298, 10, -4 }, { -19432, 10, -4 }, { 7879, 10, -4 }, { -29562, 10, -4 }, { 22023, 10, -4 }, { 2376, 10, -4 }, { 9429, 10, -4 }, { -39692, 10, -4 }, { -37093, 10, -4 }, { -46633, 10, -4 }, { -59962, 10, -4 }, { -58313, 10, -4 }, { 23636, 10, -4 }, { 45405, 10, -4 }, { 45582, 10, -4 }, { -1405, 10, -3 }, { -3934, 10, -4 }, { 8291, 10, -4 }, { -3536, 10, -4 }, { -24629, 10, -4 }, { -14494, 10, -4 }, { 5172, 10, -4 }, { 44482, 10, -4 }, { 2183, 10, -4 }, { -34837, 10, -4 }, { -24428, 10, -4 }, { 2741, 10, -3 }, { 5097, 10, -4 }, { -27939, 10, -4 }, { -44962, 10, -4 }, { -68895, 10, -4 }, { -65884, 10, -4 } }, y { { -27366, 10, -4 }, { 21929, 10, -4 }, { 3894, 10, -4 }, { 22004, 10, -4 }, { -1045, 10, -3 }, { 10406, 10, -4 }, { 5661, 10, -4 }, { 5843, 10, -4 }, { -7232, 10, -4 }, { 17391, 10, -4 }, { -14673, 10, -4 }, { 28581, 10, -4 }, { 33074, 10, -4 }, { -7, 10, -4 }, { 19052, 10, -4 }, { -11614, 10, -4 }, { 14653, 10, -4 }, { -26239, 10, -4 }, { -23252, 10, -4 }, { -30537, 10, -4 }, { 5014, 10, -4 }, { -8588, 10, -4 }, { -17212, 10, -4 }, { 1714, 10, -4 }, { -12044, 10, -4 }, { 668, 10, -3 }, { 1602, 10, -3 }, { -229, 10, -4 }, { 37433, 10, -4 }, { 23637, 10, -4 }, { 40153, 10, -4 }, { 38137, 10, -4 }, { 23981, 10, -4 }, { 10199, 10, -4 }, { 17519, 10, -4 }, { -15394, 10, -4 }, { -6012, 10, -4 }, { 23429, 10, -4 }, { 10057, 10, -4 }, { -31999, 10, -4 }, { -39554, 10, -4 }, { -12521, 10, -4 }, { -27941, 10, -4 }, { 6247, 10, -4 }, { -18577, 10, -4 } }, z { { -8343, 10, -4 }, { 6574, 10, -4 }, { 6941, 10, -4 }, { -9018, 10, -4 }, { 8149, 10, -4 }, { 475, 10, -4 }, { -10905, 10, -4 }, { -10241, 10, -4 }, { -5718, 10, -4 }, { -3433, 10, -4 }, { 3813, 10, -4 }, { 6691, 10, -4 }, { -3573, 10, -4 }, { 2515, 10, -4 }, { 761, 10, -4 }, { -9779, 10, -4 }, { 1136, 10, -3 }, { 9332, 10, -4 }, { -4396, 10, -4 }, { 5168, 10, -4 }, { 5731, 10, -4 }, { 618, 10, -3 }, { 892, 10, -4 }, { -457, 10, -3 }, { -4605, 10, -4 }, { -21525, 10, -4 }, { -1151, 10, -3 }, { -18443, 10, -4 }, { 1075, 10, -3 }, { 15066, 10, -4 }, { 1067, 10, -4 }, { -11971, 10, -4 }, { -7552, 10, -4 }, { -3412, 10, -4 }, { -17348, 10, -4 }, { 15968, 10, -4 }, { -17144, 10, -4 }, { 15307, 10, -4 }, { 19898, 10, -4 }, { 16811, 10, -4 }, { 9397, 10, -4 }, { 10469, 10, -4 }, { 1046, 10, -4 }, { -8738, 10, -4 }, { -8786, 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 "043759A800000001" }, { 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 { 496906, 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 { 40622, 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 { "1100329 8 18266458891833920756", "11513181 2 17916310442004149343", "12553582 1 18193300532264944545", "12596602 18 17704355450502155480", "12838862 33 18339624711856828109", "12838863 1 18338785797580980451", "13140716 1 18266455593647255364", "13402501 40 18409449206684844425", "14117953 113 18053663573755599215", "1454969 45 18334299782066645604", "17857418 61 18409448072824404617", "17909252 39 17629503920594018894", "19591789 44 18194688056157815382", "20028762 73 18272089405086398438", "20511986 3 18337659829328453829", "20715895 44 17903350408722536685", "21298829 104 18270120107342848969", "21673915 165 18341334400813788872", "22113638 7 18339923826458986765", "22393880 68 18268440035503922061", "23559900 14 18410848889678018937", "338550 245 18264488571234170677", "339767 52 18412822482652354389", "3680242 22 18264779770486130187", "3797600 57 17775002319908917640", "392239 28 18343866619227054704", "439807 62 18187930651236304715", "463206 1 18270401736779464059", "59755656 215 18412271605921055262", "653340 110 18269271253357280441" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48053, 10, -2 }, { 1197, 10, -2 }, { 374, 10, -2 }, { 104, 10, -2 }, { 1058, 10, -2 }, { 36, 10, -2 }, { 2, 10, -2 }, { -146, 10, -2 }, { -42, 10, -2 }, { -39, 10, -2 }, { -28, 10, -2 }, { -32, 10, -2 }, { -1, 10, -2 }, { -95, 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 { 1026073, 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 { 2655, 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, 23, 150, 235, 73, 304, 250, 181, 117, 287, 46, 83, 312, 143, 6, 256, 172, 50, 215, 161, 263, 15, 154, 79, 265, 259, 105, 5, 217, 32, 119, 194, 219, 81, 168, 49, 39, 198, 231, 303, 88, 317, 308, 188, 27, 36, 254, 261, 156, 264, 204, 274, 42, 279, 292, 7, 294, 115, 225, 31, 183, 299, 236, 216, 243, 45, 162, 44, 126, 86, 132, 28, 33, 187, 282, 197, 213, 75, 186, 69, 9, 123, 252, 131, 232, 10, 76, 92, 310, 4, 12, 283, 190, 68, 59, 316, 155, 64, 179, 18, 19, 149, 26, 38, 180, 301, 14, 114, 141, 293, 240, 166, 171, 85, 17, 70, 84, 135, 77, 11, 40, 16, 251, 211, 54, 95, 295, 60, 74, 203, 165, 62, 8, 164, 270, 98, 147, 224, 109, 25, 266, 3, 20, 99, 262, 173, 174, 29, 130, 269, 278, 209, 210, 37, 57, 233, 177, 129, 255, 296, 238, 71, 202, 66, 196, 189, 184, 144, 145, 110, 313, 207, 208, 2, 302, 148, 291, 214, 272, 96, 112, 201, 90, 289, 48, 124, 234, 65, 191, 113, 140, 247, 258, 257, 89, 47, 122, 43, 67, 305, 106, 205, 41, 100, 311, 111, 87, 300, 51, 199, 193, 158, 127, 160, 185, 55, 58, 309, 34, 108, 94, 242, 93, 192, 248, 118, 139, 91, 30, 63, 237, 97, 306, 102, 35, 271, 72, 176, 61, 288, 125, 260, 307, 152, 56, 153, 244, 133, 220, 107, 78, 104, 318, 138, 230, 275, 267, 167, 315, 169, 218, 195, 21, 286, 277, 290, 134, 128, 103, 182, 178, 223, 280, 116, 245, 24, 137, 142, 80, 101, 228, 53, 284, 249, 226, 268, 212, 120, 253, 246, 222, 229, 52, 298, 159, 151, 273, 82, 285, 281, 170, 13, 200, 221, 241, 157, 175, 136, 227, 239, 276, 206, 297, 146, 314, 121, 22, 163 } } } } }, 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 { "32", "1 -0.19", "10 0.57", "11 0.12", "13 0.3", "14 0.57", "16 -0.15", "17 0.14", "18 -0.15", "19 0.19", "2 -0.57", "20 -0.15", "21 0.17", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "3 -0.57", "35 0.37", "36 0.37", "37 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.55", "6 -0.62", "7 0.2", "8 0.06", "9 -0.14" } }, { 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 { 76, 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 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 5 7 8 9 11 14 rings", "6 6 21 22 23 24 25 rings", "6 9 11 16 18 19 20 rings" } } }, count { heavy-atom 25, 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 12 } } }