PC-Compounds ::= { { id { id cid 11697697 }, 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 }, element { 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, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30 }, aid2 { 31, 31, 31, 15, 16, 19, 9, 10, 13, 17, 19, 20, 20, 21, 11, 32, 33, 12, 34, 35, 12, 36, 37, 38, 39, 14, 40, 41, 15, 42, 43, 44, 45, 22, 23, 25, 26, 19, 21, 24, 29, 27, 25, 46, 26, 47, 28, 31, 48, 49, 30, 50, 30, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, double, 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, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 47391, 10, -4 }, { 64204, 10, -4 }, { 4409, 10, -3 }, { -33156, 10, -4 }, { 27697, 10, -4 }, { -79527, 10, -4 }, { 19841, 10, -4 }, { 35414, 10, -4 }, { -89573, 10, -4 }, { -84612, 10, -4 }, { -102694, 10, -4 }, { -99425, 10, -4 }, { -6631, 10, -3 }, { -56167, 10, -4 }, { -4218, 10, -3 }, { -20221, 10, -4 }, { 618, 10, -3 }, { 43502, 10, -4 }, { 29679, 10, -4 }, { 23341, 10, -4 }, { 45737, 10, -4 }, { -14642, 10, -4 }, { -12543, 10, -4 }, { 54098, 10, -4 }, { -1385, 10, -4 }, { 713, 10, -4 }, { 58769, 10, -4 }, { 6703, 10, -3 }, { 12889, 10, -4 }, { 69368, 10, -4 }, { 52493, 10, -4 }, { -89005, 10, -4 }, { -88641, 10, -4 }, { -80035, 10, -4 }, { -83342, 10, -4 }, { -106301, 10, -4 }, { -110484, 10, -4 }, { -101413, 10, -4 }, { -105508, 10, -4 }, { -63218, 10, -4 }, { -66352, 10, -4 }, { -58751, 10, -4 }, { -5597, 10, -3 }, { -42075, 10, -4 }, { -39434, 10, -4 }, { -2018, 10, -3 }, { -16836, 10, -4 }, { 2905, 10, -4 }, { 6622, 10, -4 }, { 60749, 10, -4 }, { 75483, 10, -4 }, { 8563, 10, -4 }, { 17316, 10, -4 }, { 4936, 10, -4 }, { 79438, 10, -4 } }, y { { -2543, 10, -3 }, { -27631, 10, -4 }, { -25455, 10, -4 }, { -8704, 10, -4 }, { -1396, 10, -3 }, { 2675, 10, -4 }, { 8193, 10, -4 }, { 26067, 10, -4 }, { 7765, 10, -4 }, { -10338, 10, -4 }, { 4228, 10, -4 }, { -7646, 10, -4 }, { 1754, 10, -4 }, { -3256, 10, -4 }, { -4118, 10, -4 }, { -4581, 10, -4 }, { 3845, 10, -4 }, { 3036, 10, -4 }, { -1836, 10, -4 }, { 21717, 10, -4 }, { 16795, 10, -4 }, { -1904, 10, -4 }, { -3025, 10, -4 }, { -5986, 10, -4 }, { 2325, 10, -4 }, { 1208, 10, -4 }, { 21469, 10, -4 }, { -1197, 10, -4 }, { 32313, 10, -4 }, { 12523, 10, -4 }, { -20845, 10, -4 }, { 2728, 10, -4 }, { 18553, 10, -4 }, { -13875, 10, -4 }, { -1802, 10, -3 }, { 12607, 10, -4 }, { 1767, 10, -4 }, { -5018, 10, -4 }, { -16405, 10, -4 }, { 11696, 10, -4 }, { -4852, 10, -4 }, { -13222, 10, -4 }, { 3338, 10, -4 }, { -11184, 10, -4 }, { 5881, 10, -4 }, { -3252, 10, -4 }, { -509, 10, -3 }, { 4331, 10, -4 }, { 2395, 10, -4 }, { 32155, 10, -4 }, { -7913, 10, -4 }, { 3067, 10, -3 }, { 42312, 10, -4 }, { 31783, 10, -4 }, { 16267, 10, -4 } }, z { { 9887, 10, -4 }, { -3636, 10, -4 }, { -11607, 10, -4 }, { 629, 10, -3 }, { 884, 10, -4 }, { -2019, 10, -4 }, { 2447, 10, -4 }, { 413, 10, -4 }, { -11352, 10, -4 }, { 2307, 10, -4 }, { -4507, 10, -4 }, { 4497, 10, -4 }, { -8041, 10, -4 }, { 2191, 10, -4 }, { -3766, 10, -4 }, { 5353, 10, -4 }, { 344, 10, -3 }, { -796, 10, -4 }, { 1116, 10, -4 }, { 2346, 10, -4 }, { -1312, 10, -4 }, { -7148, 10, -4 }, { 16895, 10, -4 }, { -2322, 10, -4 }, { -8109, 10, -4 }, { 15933, 10, -4 }, { -3378, 10, -4 }, { -4368, 10, -4 }, { 518, 10, -3 }, { -4909, 10, -4 }, { -1908, 10, -4 }, { -21087, 10, -4 }, { -12948, 10, -4 }, { 11595, 10, -4 }, { -5429, 10, -4 }, { 1572, 10, -4 }, { -11793, 10, -4 }, { 14954, 10, -4 }, { 2022, 10, -4 }, { -11502, 10, -4 }, { -1681, 10, -3 }, { 5957, 10, -4 }, { 10967, 10, -4 }, { -12147, 10, -4 }, { -7372, 10, -4 }, { -16392, 10, -4 }, { 2666, 10, -3 }, { -17889, 10, -4 }, { 24974, 10, -4 }, { -3773, 10, -4 }, { -5587, 10, -4 }, { 15088, 10, -4 }, { 4884, 10, -4 }, { -2304, 10, -4 }, { -6502, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00B27E2100000001" }, { 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 { 1068443, 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 { 35552, 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 { "10 15 13045940206091800201", "10299344 5 18131632292686367055", "10411042 1 18195247716598979886", "10580692 12 18409730673409224057", "11135609 127 18042128829160607196", "11181472 205 18200887201135766129", "11607047 191 17414695860835324280", "11719270 70 17346882239128473623", "12082328 90 18413107239722726533", "12236239 1 17632024113108806456", "12741549 16 17967806164060743116", "13617811 41 16128662954876619672", 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label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58946, 10, -2 }, { 2939, 10, -2 }, { 244, 10, -2 }, { 103, 10, -2 }, { 7834, 10, -2 }, { 21, 10, -2 }, { -2, 10, -1 }, { -292, 10, -2 }, { 652, 10, -2 }, { -614, 10, -2 }, { -1, 10, -2 }, { 47, 10, -2 }, { -9, 10, -2 }, { 9, 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 { 1280542, 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 { 323, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 6, 13, 14, 3, 20, 7, 9, 19, 18, 4, 12, 15, 2, 17, 5, 8, 16, 10 } } } } }, 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 { "35", "1 -0.34", "10 0.27", "13 0.27", "15 0.28", "16 0.08", "17 0.12", "18 0.09", "19 0.54", "2 -0.34", "20 0.45", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.06", "3 -0.34", "30 -0.15", "31 1.16", "4 -0.36", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "55 0.15", "6 -0.81", "7 -0.24", "8 -0.63", "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 { 8, 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 { "7", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "5 6 9 10 11 12 rings", "6 16 17 22 23 25 26 rings", "6 18 21 24 27 28 30 rings", "6 7 8 18 19 20 21 rings" } } }, count { heavy-atom 31, 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 } } }