PC-Compounds ::= { { id { id cid 54695989 }, 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 }, element { s, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 23, 25, 25, 25 }, aid2 { 5, 6, 9, 19, 13, 18, 38, 24, 25, 24, 10, 13, 15, 39, 40, 11, 26, 27, 12, 28, 29, 16, 17, 14, 18, 20, 21, 30, 22, 31, 23, 32, 21, 22, 23, 24, 33, 34, 35, 36, 37, 41, 42, 43 }, order { double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { -41104, 10, -4 }, { 12135, 10, -4 }, { 40638, 10, -4 }, { 6609, 10, -4 }, { -52721, 10, -4 }, { -42136, 10, -4 }, { 1001, 10, -4 }, { 2214, 10, -3 }, { -35183, 10, -4 }, { 16239, 10, -4 }, { 4708, 10, -4 }, { -6734, 10, -4 }, { 19422, 10, -4 }, { 2603, 10, -3 }, { 30387, 10, -4 }, { -1709, 10, -3 }, { -6954, 10, -4 }, { 33962, 10, -4 }, { -27886, 10, -4 }, { 22945, 10, -4 }, { 36216, 10, -4 }, { -27666, 10, -4 }, { -17529, 10, -4 }, { 8958, 10, -4 }, { -6389, 10, -4 }, { 24092, 10, -4 }, { 1272, 10, -3 }, { 1033, 10, -4 }, { 8199, 10, -4 }, { 31974, 10, -4 }, { -17007, 10, -4 }, { 1011, 10, -4 }, { 29915, 10, -4 }, { 23973, 10, -4 }, { 42648, 10, -4 }, { -35585, 10, -4 }, { -17463, 10, -4 }, { 45691, 10, -4 }, { -39612, 10, -4 }, { -32393, 10, -4 }, { -6417, 10, -4 }, { -8711, 10, -4 }, { -13877, 10, -4 } }, y { { 4568, 10, -4 }, { -1315, 10, -4 }, { 14234, 10, -4 }, { 38009, 10, -4 }, { -623, 10, -4 }, { 7856, 10, -4 }, { 19091, 10, -4 }, { -16549, 10, -4 }, { 18226, 10, -4 }, { -28255, 10, -4 }, { -34162, 10, -4 }, { -24501, 10, -4 }, { -369, 10, -3 }, { 7798, 10, -4 }, { -18716, 10, -4 }, { -24078, 10, -4 }, { -1599, 10, -3 }, { 4968, 10, -4 }, { -6638, 10, -4 }, { 21471, 10, -4 }, { -8595, 10, -4 }, { -15148, 10, -4 }, { -7059, 10, -4 }, { 25649, 10, -4 }, { 43448, 10, -4 }, { -35792, 10, -4 }, { -25531, 10, -4 }, { -43187, 10, -4 }, { -37544, 10, -4 }, { -28996, 10, -4 }, { -30631, 10, -4 }, { -16232, 10, -4 }, { 28852, 10, -4 }, { 21607, 10, -4 }, { -10645, 10, -4 }, { -14936, 10, -4 }, { -481, 10, -4 }, { 9754, 10, -4 }, { 20619, 10, -4 }, { 26394, 10, -4 }, { 53854, 10, -4 }, { 43225, 10, -4 }, { 37899, 10, -4 } }, z { { 4841, 10, -4 }, { -18718, 10, -4 }, { 16459, 10, -4 }, { -8664, 10, -4 }, { -2241, 10, -4 }, { 1899, 10, -3 }, { 3275, 10, -4 }, { -4245, 10, -4 }, { -3545, 10, -4 }, { -1065, 10, -3 }, { -2575, 10, -4 }, { -721, 10, -4 }, { -9075, 10, -4 }, { -173, 10, -3 }, { 661, 10, -3 }, { -10057, 10, -4 }, { 10329, 10, -4 }, { 8794, 10, -4 }, { 2708, 10, -4 }, { -7107, 10, -4 }, { 13082, 10, -4 }, { -8341, 10, -4 }, { 12044, 10, -4 }, { -3309, 10, -4 }, { -6153, 10, -4 }, { -12039, 10, -4 }, { -20672, 10, -4 }, { -7625, 10, -4 }, { 7265, 10, -4 }, { 9673, 10, -4 }, { -18726, 10, -4 }, { 17714, 10, -4 }, { -2976, 10, -4 }, { -18013, 10, -4 }, { 21571, 10, -4 }, { -15775, 10, -4 }, { 2069, 10, -3 }, { 23448, 10, -4 }, { -125, 10, -2 }, { 2026, 10, -4 }, { -9506, 10, -4 }, { 4539, 10, -4 }, { -11871, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342983500000001" }, { 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 { 353929, 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 { 40615, 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 { "104564 63 17903086538046470078", "11370993 70 18129654322005836962", "11640471 11 18200597011332756250", "12156800 1 11942921908383800305", "12403259 327 17385443254006509483", "12403260 363 18051399970623237119", "12422481 6 17979066089949717539", "12553582 1 18335988644041522188", "12633257 1 17969489571610879834", "12788726 201 18189905214588542376", "13122387 1 18338524045125579093", "13140716 1 18411980252213673266", "13583140 156 17895760715815320707", "13965767 371 18342452613087822978", "14790565 3 18046910665422819004", "15003188 8 18340752814976197313", "15238133 3 18113340825435622102", "17093844 170 18120366558255210908", "17859628 37 18412259558384405846", "18785283 64 18191045558781365401", "192875 21 17981588678819509782", "19930381 70 18409732906755294957", "20715895 44 18269266877486549969", "20905425 154 17761497993283999759", "21665062 11 18335423486690792226", "22113638 7 18339356478427704557", "22749437 52 18272653471615050931", "23227448 37 18411698820629669223", "23419403 2 16910001000447563434", "23559900 14 17632578219693618198", "474 4 18411139151651447363", "5939293 188 18337393845792416724", "8509985 295 18186796989484274793" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47316, 10, -2 }, { 733, 10, -2 }, { 459, 10, -2 }, { 139, 10, -2 }, { 533, 10, -2 }, { 324, 10, -2 }, { -21, 10, -2 }, { 95, 10, -2 }, { -263, 10, -2 }, { -82, 10, -2 }, { 158, 10, -2 }, { -25, 10, -2 }, { -7, 10, -2 }, { -26, 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 { 986544, 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 { 2696, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 93, 215, 168, 181, 112, 5, 204, 119, 212, 190, 33, 176, 64, 193, 138, 77, 224, 195, 158, 232, 185, 75, 67, 66, 218, 150, 134, 14, 98, 221, 166, 191, 189, 135, 178, 81, 121, 46, 61, 208, 147, 58, 26, 222, 116, 194, 223, 144, 122, 92, 34, 177, 43, 123, 200, 117, 12, 21, 7, 217, 96, 201, 50, 126, 153, 2, 107, 155, 183, 90, 28, 234, 51, 163, 161, 73, 105, 110, 162, 56, 199, 236, 72, 165, 210, 38, 88, 184, 239, 171, 42, 83, 84, 8, 235, 85, 86, 146, 182, 214, 4, 87, 114, 19, 63, 240, 9, 95, 65, 13, 78, 101, 169, 22, 157, 89, 128, 36, 149, 152, 40, 47, 91, 60, 151, 79, 104, 41, 109, 136, 227, 228, 172, 106, 129, 108, 132, 216, 10, 100, 211, 203, 175, 188, 174, 74, 31, 102, 198, 30, 57, 29, 53, 127, 124, 71, 6, 237, 120, 231, 49, 139, 70, 18, 24, 76, 25, 140, 213, 207, 142, 111, 48, 159, 45, 27, 148, 226, 68, 156, 44, 3, 137, 17, 118, 238, 220, 229, 16, 131, 97, 164, 143, 180, 23, 160, 141, 187, 82, 20, 241, 69, 35, 115, 233, 173, 59, 103, 39, 154, 205, 113, 11, 230, 179, 15, 192, 62, 197, 54, 170, 167, 130, 32, 219, 196, 186, 145, 202, 99, 225, 37, 94, 80, 125, 206, 55, 133, 52, 209 } } } } }, 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 { "34", "1 1.45", "10 0.3", "11 0.14", "12 -0.14", "13 0.62", "14 -0.12", "15 -0.04", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.01", "2 -0.57", "20 0.2", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.66", "25 0.28", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.42", "4 -0.43", "40 0.42", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.47", "9 -0.98" } }, { 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 { 7, 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 { "8", "1 2 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "6 12 16 17 19 22 23 rings", "6 8 13 14 15 18 21 rings" } } }, count { heavy-atom 25, 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 3 } } }