PC-Compounds ::= { { id { id cid 56846646 }, 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, 72, 73, 74, 75, 76, 77, 78 }, element { si, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 33, 33, 33, 34, 34, 35, 35 }, aid2 { 2, 10, 16, 17, 14, 15, 26, 24, 32, 33, 32, 12, 13, 24, 21, 29, 32, 30, 72, 73, 18, 19, 20, 13, 15, 22, 36, 14, 23, 37, 38, 39, 40, 41, 21, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 25, 26, 27, 28, 30, 66, 31, 67, 68, 69, 70, 31, 71, 34, 74, 75, 35, 76, 77, 78 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 13, top 22, bottom 15, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 7, top 14, bottom 23, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 21, bottom 11, below 42, parity counterclockwise, 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, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 35545, 10, -4 }, { 31641, 10, -4 }, { -6626, 10, -4 }, { 7379, 10, -4 }, { -32246, 10, -4 }, { -11107, 10, -4 }, { 13253, 10, -4 }, { -17447, 10, -4 }, { -41524, 10, -4 }, { 41302, 10, -4 }, { 8835, 10, -4 }, { 27561, 10, -4 }, { 9473, 10, -4 }, { 31356, 10, -4 }, { -4619, 10, -4 }, { 49524, 10, -4 }, { 20829, 10, -4 }, { 44727, 10, -4 }, { 3018, 10, -3 }, { 53888, 10, -4 }, { -4877, 10, -4 }, { 11262, 10, -4 }, { 31468, 10, -4 }, { 4239, 10, -4 }, { -10173, 10, -4 }, { -15201, 10, -4 }, { -18924, 10, -4 }, { -28965, 10, -4 }, { -27968, 10, -4 }, { -3266, 10, -3 }, { -37669, 10, -4 }, { -19648, 10, -4 }, { -35077, 10, -4 }, { -49133, 10, -4 }, { -586, 10, -2 }, { 16958, 10, -4 }, { 32977, 10, -4 }, { -123, 10, -4 }, { 16813, 10, -4 }, { 41467, 10, -4 }, { 24696, 10, -4 }, { -12717, 10, -4 }, { 46329, 10, -4 }, { 52527, 10, -4 }, { 58266, 10, -4 }, { 23623, 10, -4 }, { 17011, 10, -4 }, { 12752, 10, -4 }, { 48082, 10, -4 }, { 52809, 10, -4 }, { 36074, 10, -4 }, { 33482, 10, -4 }, { 27505, 10, -4 }, { 2107, 10, -3 }, { 57167, 10, -4 }, { 5202, 10, -3 }, { 62321, 10, -4 }, { -3063, 10, -4 }, { 2973, 10, -4 }, { 12335, 10, -4 }, { 20529, 10, -4 }, { 3048, 10, -4 }, { 2803, 10, -3 }, { 42384, 10, -4 }, { 27544, 10, -4 }, { -15067, 10, -4 }, { -33048, 10, -4 }, { -24607, 10, -4 }, { -3747, 10, -3 }, { -29512, 10, -4 }, { -48364, 10, -4 }, { -51466, 10, -4 }, { -37906, 10, -4 }, { -33542, 10, -4 }, { -28273, 10, -4 }, { -51713, 10, -4 }, { -68641, 10, -4 }, { -5654, 10, -3 } }, y { { 11871, 10, -4 }, { -1848, 10, -4 }, { -2987, 10, -4 }, { -30385, 10, -4 }, { 29247, 10, -4 }, { 24011, 10, -4 }, { -24874, 10, -4 }, { 19286, 10, -4 }, { -44435, 10, -4 }, { 25792, 10, -4 }, { -7958, 10, -4 }, { -25301, 10, -4 }, { -22869, 10, -4 }, { -14512, 10, -4 }, { -1422, 10, -4 }, { 7946, 10, -4 }, { 17964, 10, -4 }, { 38327, 10, -4 }, { 29434, 10, -4 }, { 2145, 10, -3 }, { 13635, 10, -4 }, { -6769, 10, -4 }, { -39145, 10, -4 }, { -27109, 10, -4 }, { -25312, 10, -4 }, { -13313, 10, -4 }, { -35656, 10, -4 }, { -11576, 10, -4 }, { 19729, 10, -4 }, { -33985, 10, -4 }, { -21972, 10, -4 }, { 2421, 10, -3 }, { 34389, 10, -4 }, { 39409, 10, -4 }, { 34726, 10, -4 }, { -263, 10, -3 }, { -23357, 10, -4 }, { -27771, 10, -4 }, { -28289, 10, -4 }, { -16725, 10, -4 }, { -14149, 10, -4 }, { -6127, 10, -4 }, { 401, 10, -4 }, { 16854, 10, -4 }, { 4079, 10, -4 }, { 26372, 10, -4 }, { 9952, 10, -4 }, { 21176, 10, -4 }, { 46484, 10, -4 }, { 36473, 10, -4 }, { 42084, 10, -4 }, { 37495, 10, -4 }, { 20907, 10, -4 }, { 32934, 10, -4 }, { 29413, 10, -4 }, { 12539, 10, -4 }, { 1923, 10, -3 }, { 16067, 10, -4 }, { 18459, 10, -4 }, { 3658, 10, -4 }, { -11866, 10, -4 }, { -11245, 10, -4 }, { -41252, 10, -4 }, { -40126, 10, -4 }, { -46971, 10, -4 }, { -44984, 10, -4 }, { -2241, 10, -4 }, { 26297, 10, -4 }, { 23469, 10, -4 }, { 9638, 10, -4 }, { -2056, 10, -3 }, { -43303, 10, -4 }, { -53207, 10, -4 }, { 26466, 10, -4 }, { 427, 10, -2 }, { 47376, 10, -4 }, { 38813, 10, -4 }, { 26799, 10, -4 } }, z { { 1182, 10, -3 }, { 3011, 10, -4 }, { -3331, 10, -4 }, { 18495, 10, -4 }, { -1328, 10, -4 }, { 5606, 10, -4 }, { -3425, 10, -4 }, { -16285, 10, -4 }, { 9451, 10, -4 }, { 557, 10, -4 }, { -21574, 10, -4 }, { -623, 10, -4 }, { -17521, 10, -4 }, { 9498, 10, -4 }, { -17499, 10, -4 }, { 23828, 10, -4 }, { 21829, 10, -4 }, { 891, 10, -3 }, { -9532, 10, -4 }, { -7276, 10, -4 }, { -20131, 10, -4 }, { -36666, 10, -4 }, { 4386, 10, -4 }, { 7052, 10, -4 }, { 4469, 10, -4 }, { -618, 10, -4 }, { 7901, 10, -4 }, { -2226, 10, -4 }, { -26554, 10, -4 }, { 6081, 10, -4 }, { 1042, 10, -4 }, { -3239, 10, -4 }, { 11736, 10, -4 }, { 11975, 10, -4 }, { 20182, 10, -4 }, { -16559, 10, -4 }, { -9967, 10, -4 }, { -19514, 10, -4 }, { -23615, 10, -4 }, { 13168, 10, -4 }, { 18177, 10, -4 }, { -23269, 10, -4 }, { 31081, 10, -4 }, { 29413, 10, -4 }, { 18515, 10, -4 }, { 28238, 10, -4 }, { 28226, 10, -4 }, { 15229, 10, -4 }, { 2385, 10, -4 }, { 16075, 10, -4 }, { 14491, 10, -4 }, { -16196, 10, -4 }, { -15881, 10, -4 }, { -4543, 10, -4 }, { -14067, 10, -4 }, { -13395, 10, -4 }, { -633, 10, -4 }, { -30639, 10, -4 }, { -14215, 10, -4 }, { -39782, 10, -4 }, { -39527, 10, -4 }, { -42361, 10, -4 }, { 14548, 10, -4 }, { 4514, 10, -4 }, { -2201, 10, -4 }, { 11952, 10, -4 }, { -5941, 10, -4 }, { -34631, 10, -4 }, { -22704, 10, -4 }, { -30477, 10, -4 }, { -299, 10, -4 }, { 7986, 10, -4 }, { 12949, 10, -4 }, { 19158, 10, -4 }, { 13911, 10, -4 }, { 5047, 10, -4 }, { 1988, 10, -3 }, { 27288, 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 "0363693600000001" }, { 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 { 1064873, 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 { 40598, 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 18123189004677065018", "11578080 2 18268168507634428341", "12156800 1 17391684108155416320", "12633257 1 18117824509273312626", "12788726 201 18122625217395282312", "14674994 50 7853035856315097536", "14705955 166 18127138691305745808", "14840074 17 16518769848405866910", "14955137 171 17614853241174923187", "20600515 1 17614293585481919660", "20764821 26 18337388236407184600", "21033648 29 17536860092754927756", "23558518 356 18269541780736036341", "35225 105 18196923594919271916", "38695281 34 9437480482209868475", "392239 28 18189045563719999074", "469060 322 15938351867823258292", "57527585 21 18128801100988042373", "9896288 288 18268433606423565976" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69421, 10, -2 }, { 992, 10, -2 }, { 677, 10, -2 }, { 257, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { 176, 10, -2 }, { -926, 10, -2 }, { -546, 10, -2 }, { -58, 10, -1 }, { -294, 10, -2 }, { 16, 10, -2 }, { -7, 10, -1 }, { -38, 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 { 1397142, 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 { 4118, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 32, 41, 44, 34, 37, 18, 39, 7, 33, 43, 9, 31, 38, 20, 25, 10, 40, 17, 23, 21, 19, 28, 24, 30, 16, 15, 46, 2, 27, 14, 29, 3, 26, 6, 13, 42, 5, 45, 8, 35, 4, 11, 22, 36, 12 } } } } }, 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 { "37", "1 0.54", "10 -0.08", "12 0.3", "13 0.3", "14 0.28", "15 0.28", "16 -0.08", "17 -0.08", "2 -0.58", "21 0.3", "24 0.54", "25 0.09", "26 0.08", "27 -0.15", "28 -0.15", "29 0.3", "3 -0.36", "30 0.1", "31 -0.15", "32 0.78", "33 0.42", "34 -0.29", "35 -0.3", "4 -0.57", "5 -0.43", "6 -0.57", "66 0.15", "67 0.15", "7 -0.66", "71 0.15", "72 0.4", "73 0.4", "76 0.15", "77 0.15", "78 0.15", "8 -0.66", "9 -0.9" } }, { 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 { "8", "1 3 acceptor", "1 35 hydrophobe", "1 4 acceptor", "1 6 acceptor", "1 9 cation", "1 9 donor", "4 10 18 19 20 hydrophobe", "6 25 26 27 28 30 31 rings" } } }, count { heavy-atom 35, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }