PC-Compounds ::= { { id { id cid 71453994 }, 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 }, element { f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 38, 38, 39, 39, 39, 40, 40 }, aid2 { 36, 36, 36, 37, 37, 37, 41, 13, 50, 21, 15, 16, 17, 21, 22, 30, 17, 26, 14, 15, 42, 16, 43, 44, 45, 46, 47, 48, 19, 20, 21, 24, 25, 23, 49, 28, 29, 23, 26, 27, 51, 52, 53, 54, 55, 56, 57, 33, 35, 31, 58, 32, 59, 60, 61, 62, 34, 37, 34, 36, 38, 39, 63, 40, 64, 41, 65, 66, 67, 68, 41, 69 }, order { single, single, single, single, 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, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 8, top 14, bottom 15, below 42, parity clockwise, 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 }, conformers { { x { { 48859, 10, -4 }, { 27864, 10, -4 }, { 33586, 10, -4 }, { 50257, 10, -4 }, { 50215, 10, -4 }, { 6549, 10, -3 }, { 15831, 10, -4 }, { -81509, 10, -4 }, { -4829, 10, -4 }, { -57671, 10, -4 }, { -4119, 10, -4 }, { -41081, 10, -4 }, { -77748, 10, -4 }, { -80556, 10, -4 }, { -62576, 10, -4 }, { -68557, 10, -4 }, { -44389, 10, -4 }, { 16473, 10, -4 }, { -35215, 10, -4 }, { 26257, 10, -4 }, { 1594, 10, -4 }, { -17988, 10, -4 }, { -21782, 10, -4 }, { 20252, 10, -4 }, { 1752, 10, -3 }, { -27933, 10, -4 }, { -11992, 10, -4 }, { 34476, 10, -4 }, { 26933, 10, -4 }, { 3195, 10, -4 }, { 43369, 10, -4 }, { 35825, 10, -4 }, { -591, 10, -3 }, { 44044, 10, -4 }, { -8675, 10, -4 }, { 36537, 10, -4 }, { 52155, 10, -4 }, { 3487, 10, -4 }, { -9211, 10, -4 }, { 719, 10, -4 }, { 6801, 10, -4 }, { -83217, 10, -4 }, { 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}, { -21323, 10, -4 }, { 12141, 10, -4 }, { -15336, 10, -4 }, { -6259, 10, -4 }, { -12459, 10, -4 }, { -4681, 10, -4 }, { 4398, 10, -4 }, { 18072, 10, -4 }, { 5185, 10, -4 }, { 16357, 10, -4 }, { 14952, 10, -4 }, { -3834, 10, -4 }, { 2822, 10, -3 }, { 13818, 10, -4 }, { 26507, 10, -4 }, { 3244, 10, -3 }, { 18863, 10, -4 }, { -1129, 10, -4 }, { -7365, 10, -4 }, { 17529, 10, -4 }, { 17131, 10, -4 }, { -18719, 10, -4 }, { -16656, 10, -4 }, { 15448, 10, -4 }, { 17682, 10, -4 }, { -43804, 10, -4 }, { -37517, 10, -4 }, { -28307, 10, -4 }, { -46227, 10, -4 }, { -35969, 10, -4 }, { -44532, 10, -4 }, { -31937, 10, -4 }, { -22902, 10, -4 }, { -6703, 10, -4 }, { -20842, 10, -4 }, { -9449, 10, -4 }, { -4285, 10, -4 }, { 13496, 10, -4 }, { 11988, 10, -4 }, { 32972, 10, -4 }, { 19544, 10, -4 }, { 3276, 10, -4 }, { 1544, 10, -3 }, { 29814, 10, -4 } }, z { { 28842, 10, -4 }, { 33356, 10, -4 }, { 18458, 10, -4 }, { -29186, 10, -4 }, { -27964, 10, -4 }, { -17601, 10, -4 }, { -10262, 10, -4 }, { -14722, 10, -4 }, { 16809, 10, -4 }, { 588, 10, -4 }, { -4068, 10, -4 }, { -141, 10, -4 }, { -1043, 10, -4 }, { 6056, 10, -4 }, { 14, 10, -3 }, { 2261, 10, -4 }, { -567, 10, -4 }, { 5664, 10, -4 }, { -2105, 10, -4 }, { 4117, 10, -4 }, { 6597, 10, -4 }, { -2891, 10, -4 }, { -3282, 10, -4 }, { 19128, 10, -4 }, { -5041, 10, -4 }, { -1317, 10, -4 }, { -4902, 10, -4 }, { -7127, 10, -4 }, { 13955, 10, -4 }, { -16308, 10, -4 }, { -8532, 10, -4 }, { 12549, 10, -4 }, { 6163, 10, -4 }, { 1305, 10, -4 }, { -17778, 10, -4 }, { 23064, 10, -4 }, { -20555, 10, -4 }, { 435, 10, -3 }, { 20111, 10, -4 }, { -19591, 10, -4 }, { -8527, 10, -4 }, { 3325, 10, -4 }, { 16909, 10, -4 }, { 3036, 10, -4 }, { -8476, 10, -4 }, { 9464, 10, -4 }, { 10125, 10, -4 }, { -7171, 10, -4 }, { -2305, 10, -4 }, { -1909, 10, -3 }, { 20669, 10, -4 }, { 19343, 10, -4 }, { 27859, 10, -4 }, { -378, 10, -3 }, { -15472, 10, -4 }, { -3833, 10, -4 }, { -104, 10, -3 }, { -14881, 10, -4 }, { 22624, 10, -4 }, { -20584, 10, -4 }, { -24082, 10, -4 }, { -14266, 10, -4 }, { 206, 10, -4 }, { -26533, 10, -4 }, { 12851, 10, -4 }, { 27532, 10, -4 }, { 21668, 10, -4 }, { 22265, 10, -4 }, { -29612, 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 "04424D2A00000001" }, { 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 { 1521033, 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 { 45671, 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 { "10006869 2 18338784612053754307", "10165383 225 18411700993967211518", "10581848 31 18261392209547870093", "10816530 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label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4224, 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, 54, 42, 12, 17, 59, 23, 27, 6, 45, 57, 52, 43, 8, 33, 24, 51, 40, 2, 28, 31, 41, 60, 62, 50, 48, 39, 56, 61, 29, 36, 58, 37, 53, 14, 38, 46, 3, 30, 21, 10, 11, 15, 19, 18, 44, 34, 13, 20, 16, 7, 5, 35, 25, 9, 55, 22, 49, 26, 47, 4, 32 } } } } }, 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 { "45", "1 -0.34", "10 -0.84", "11 -0.48", "12 -0.62", "13 0.28", "15 0.37", "16 0.37", "17 0.41", "18 0.2", "19 -0.15", "2 -0.34", "20 -0.14", "21 0.57", "22 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atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }