PC-Compounds ::= { { id { id cid 69972811 }, 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 }, element { f, f, f, o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 32, 33, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 24, 24, 24, 25, 10, 11, 14, 12, 13, 16, 18, 25, 58, 33, 34, 35, 30, 34, 12, 39, 40, 13, 41, 42, 43, 44, 45, 46, 15, 47, 48, 17, 49, 50, 19, 20, 18, 51, 52, 53, 54, 21, 55, 22, 56, 23, 24, 23, 57, 59, 26, 27, 28, 31, 60, 32, 61, 30, 31, 32, 33, 62, 63, 64, 36, 37, 65, 38, 66, 38, 67, 68 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 84877, 10, -4 }, { 79003, 10, -4 }, { 68455, 10, -4 }, { -8735, 10, -4 }, { 30222, 10, -4 }, { 43424, 10, -4 }, { -11958, 10, -4 }, { -72438, 10, -4 }, { -59805, 10, -4 }, { 23745, 10, -4 }, { 44755, 10, -4 }, { 28764, 10, -4 }, { 50481, 10, -4 }, { 24954, 10, -4 }, { 11371, 10, -4 }, { 49484, 10, -4 }, { 11839, 10, -4 }, { -1648, 10, -4 }, { 58402, 10, -4 }, { 46607, 10, -4 }, { 64445, 10, -4 }, { 52651, 10, -4 }, { 61569, 10, -4 }, { 73986, 10, -4 }, { -14697, 10, -4 }, { -25491, 10, -4 }, { -28335, 10, -4 }, { -32779, 10, -4 }, { -45755, 10, -4 }, { -5619, 10, -3 }, { -38467, 10, -4 }, { -42911, 10, -4 }, { -63821, 10, -4 }, { -69602, 10, -4 }, { -82338, 10, -4 }, { -77414, 10, -4 }, { -89647, 10, -4 }, { -87007, 10, -4 }, { 25612, 10, -4 }, { 12889, 10, -4 }, { 49654, 10, -4 }, { 47259, 10, -4 }, { 24125, 10, -4 }, { 255, 10, -2 }, { 49546, 10, -4 }, { 61157, 10, -4 }, { 24247, 10, -4 }, { 3177, 10, -3 }, { 3861, 10, -4 }, { 8059, 10, -4 }, { 19307, 10, -4 }, { 14997, 10, -4 }, { -683, 10, -4 }, { -4931, 10, -4 }, { 60707, 10, -4 }, { 39797, 10, -4 }, { 50437, 10, -4 }, { -17596, 10, -4 }, { 66175, 10, -4 }, { -22674, 10, -4 }, { -30743, 10, -4 }, { -40299, 10, -4 }, { -48496, 10, -4 }, { -64024, 10, -4 }, { -8378, 10, -3 }, { -75536, 10, -4 }, { -97462, 10, -4 }, { -9305, 10, -3 } }, y { { 1905, 10, -3 }, { 39971, 10, -4 }, { 25214, 10, -4 }, { -29776, 10, -4 }, { -27038, 10, -4 }, { -1735, 10, -4 }, { -40763, 10, -4 }, { 16054, 10, -4 }, { 16573, 10, -4 }, { -15024, 10, -4 }, { -26141, 10, -4 }, { -2419, 10, -4 }, { -13901, 10, -4 }, { -39054, 10, -4 }, { -43147, 10, -4 }, { 10751, 10, -4 }, { -46023, 10, -4 }, { -50621, 10, -4 }, { 12729, 10, -4 }, { 2122, 10, -3 }, { 25174, 10, -4 }, { 33664, 10, -4 }, { 35642, 10, -4 }, { 27282, 10, -4 }, { -30997, 10, -4 }, { -21381, 10, -4 }, { -18559, 10, -4 }, { -15173, 10, -4 }, { -3319, 10, -4 }, { 5971, 10, -4 }, { -9528, 10, -4 }, { -6143, 10, -4 }, { 5425, 10, -4 }, { 22552, 10, -4 }, { 20208, 10, -4 }, { 34062, 10, -4 }, { 31063, 10, -4 }, { 38137, 10, -4 }, { -14118, 10, -4 }, { -15457, 10, -4 }, { -35058, 10, -4 }, { -25649, 10, -4 }, { 6267, 10, -4 }, { -2428, 10, -4 }, { -15256, 10, -4 }, { -1322, 10, -3 }, { -37831, 10, -4 }, { -475, 10, -2 }, { -35481, 10, -4 }, { -52214, 10, -4 }, { -53798, 10, -4 }, { -37033, 10, -4 }, { -52966, 10, -4 }, { -59724, 10, -4 }, { 4783, 10, -4 }, { 19842, 10, -4 }, { 41805, 10, -4 }, { -41501, 10, -4 }, { 45407, 10, -4 }, { -22914, 10, -4 }, { -17286, 10, -4 }, { -741, 10, -3 }, { -1459, 10, -4 }, { -1337, 10, -4 }, { 14477, 10, -4 }, { 39417, 10, -4 }, { 34704, 10, -4 }, { 46868, 10, -4 } }, z { { -1386, 10, -3 }, { -14623, 10, -4 }, { -26613, 10, -4 }, { -25965, 10, -4 }, { 12265, 10, -4 }, { 11074, 10, -4 }, { -579, 10, -3 }, { 8402, 10, -4 }, { -10049, 10, -4 }, { 17676, 10, -4 }, { 14127, 10, -4 }, { 10594, 10, -4 }, { 6937, 10, -4 }, { 18723, 10, -4 }, { 12986, 10, -4 }, { 9291, 10, -4 }, { -2072, 10, -4 }, { -7535, 10, -4 }, { -1251, 10, -4 }, { 18048, 10, -4 }, { -3032, 10, -4 }, { 16267, 10, -4 }, { 5728, 10, -4 }, { -14297, 10, -4 }, { -15296, 10, -4 }, { -11873, 10, -4 }, { 1488, 10, -4 }, { -22018, 10, -4 }, { -5441, 10, -4 }, { -2125, 10, -4 }, { 4704, 10, -4 }, { -18802, 10, -4 }, { 93, 10, -2 }, { -3581, 10, -4 }, { 17264, 10, -4 }, { -6715, 10, -4 }, { 14247, 10, -4 }, { 1818, 10, -4 }, { 28463, 10, -4 }, { 1628, 10, -3 }, { 10028, 10, -4 }, { 24812, 10, -4 }, { 15407, 10, -4 }, { 112, 10, -4 }, { -3915, 10, -4 }, { 9376, 10, -4 }, { 29608, 10, -4 }, { 17036, 10, -4 }, { 15181, 10, -4 }, { 18209, 10, -4 }, { -4075, 10, -4 }, { -7497, 10, -4 }, { -18193, 10, -4 }, { -2405, 10, -4 }, { -83, 10, -2 }, { 26407, 10, -4 }, { 23108, 10, -4 }, { 261, 10, -3 }, { 4521, 10, -4 }, { 967, 10, -3 }, { -32483, 10, -4 }, { 15209, 10, -4 }, { -26871, 10, -4 }, { 17747, 10, -4 }, { 26342, 10, -4 }, { -15954, 10, -4 }, { 20804, 10, -4 }, { -392, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042BB34B00000003" }, { 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 { 915065, 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 { 50866, 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 { "10864689 126 18342174514288118936", "10917259 69 18411695526980174912", "10939801 23 18408325471394780397", "11374522 174 18410578374982665269", "11399510 152 16154816930545028211", "11505856 67 18127956711009440831", "11828042 163 18341613690902281698", "11828042 38 10735006513323100605", 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value fval { 4005, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 66, 9, 88, 59, 64, 92, 20, 42, 86, 81, 75, 69, 29, 8, 34, 30, 70, 17, 53, 76, 31, 60, 33, 78, 43, 91, 45, 84, 73, 57, 95, 85, 13, 87, 15, 7, 2, 96, 72, 97, 1, 14, 25, 65, 35, 61, 79, 77, 47, 51, 40, 49, 37, 38, 98, 19, 48, 89, 67, 55, 27, 62, 90, 80, 6, 44, 24, 71, 18, 22, 36, 63, 56, 74, 32, 11, 41, 39, 54, 46, 58, 99, 26, 12, 94, 93, 82, 50, 5, 28, 23, 52, 21, 68, 16, 10, 83, 4 } } } } }, 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 { "50", "1 -0.34", "10 0.27", "11 0.27", "12 0.37", "13 0.37", "14 0.27", "16 0.1", "18 0.3", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.14", "22 -0.15", "23 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rings", "6 8 34 35 36 37 38 rings" } } }, count { heavy-atom 38, 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 2 } } }