PC-Compounds ::= { { id { id cid 60193635 }, 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 { s, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 19, 19, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 33, 33, 34, 35, 35, 35 }, aid2 { 31, 33, 20, 22, 64, 32, 35, 10, 14, 20, 16, 17, 25, 15, 21, 48, 31, 34, 10, 11, 12, 13, 36, 37, 15, 18, 16, 38, 39, 17, 40, 41, 15, 22, 42, 43, 44, 45, 46, 21, 28, 20, 23, 24, 47, 29, 49, 50, 26, 51, 52, 27, 53, 54, 31, 55, 56, 27, 57, 58, 59, 60, 30, 61, 32, 62, 32, 63, 34, 65, 66, 67, 68, 69 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, 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, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 15, bottom 22, 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 { { 6937, 10, -3 }, { -2093, 10, -3 }, { -45248, 10, -4 }, { 2502, 10, -4 }, { -2122, 10, -3 }, { 29527, 10, -4 }, { -22252, 10, -4 }, { 51932, 10, -4 }, { 2373, 10, -4 }, { -7628, 10, -4 }, { -466, 10, -3 }, { 5208, 10, -4 }, { 15158, 10, -4 }, { -28322, 10, -4 }, { -18451, 10, -4 }, { 18614, 10, -4 }, { 28569, 10, -4 }, { -143, 10, -4 }, { -40549, 10, -4 }, { -26743, 10, -4 }, { -11352, 10, -4 }, { -34924, 10, -4 }, { -47879, 10, -4 }, { -39865, 10, -4 }, { 42489, 10, -4 }, { -46513, 10, -4 }, { -47687, 10, -4 }, { 12152, 10, -4 }, { -10798, 10, -4 }, { 12906, 10, -4 }, { 53521, 10, -4 }, { 157, 10, -3 }, { 7471, 10, -3 }, { 6409, 10, -3 }, { -9529, 10, -4 }, { -8532, 10, -4 }, { -3766, 10, -4 }, { 522, 10, -3 }, { -281, 10, -3 }, { 14234, 10, -4 }, { 15937, 10, -4 }, { -35881, 10, -4 }, { 19752, 10, -4 }, { 18677, 10, -4 }, { 30596, 10, -4 }, { 36345, 10, -4 }, { -46576, 10, -4 }, { -31746, 10, -4 }, { -39494, 10, -4 }, { -27823, 10, -4 }, { -58511, 10, -4 }, { -4421, 10, -3 }, { -29528, 10, -4 }, { -44222, 10, -4 }, { 42262, 10, -4 }, { 44769, 10, -4 }, { -36708, 10, -4 }, { -54219, 10, -4 }, { -58198, 10, -4 }, { -43783, 10, -4 }, { 21236, 10, -4 }, { -20051, 10, -4 }, { 22513, 10, -4 }, { -49353, 10, -4 }, { 85008, 10, -4 }, { 64683, 10, -4 }, { -6932, 10, -4 }, { -16836, 10, -4 }, { -13675, 10, -4 } }, y { { -9108, 10, -4 }, { -36442, 10, -4 }, { 10793, 10, -4 }, { 63165, 10, -4 }, { -13699, 10, -4 }, { -10324, 10, -4 }, { 23037, 10, -4 }, { -27134, 10, -4 }, { -4453, 10, -4 }, { -13848, 10, -4 }, { 9097, 10, -4 }, { -11049, 10, -4 }, { -4018, 10, -4 }, { -741, 10, -4 }, { 10095, 10, -4 }, { -7139, 10, -4 }, { -2389, 10, -4 }, { 22291, 10, -4 }, { -24669, 10, -4 }, { -2556, 10, -3 }, { 30712, 10, -4 }, { 1218, 10, -4 }, { -38012, 10, -4 }, { -21788, 10, -4 }, { -8213, 10, -4 }, { -4467, 10, -3 }, { -33004, 10, -4 }, { 28228, 10, -4 }, { 44407, 10, -4 }, { 41905, 10, -4 }, { -1569, 10, -3 }, { 49896, 10, -4 }, { -22612, 10, -4 }, { -31084, 10, -4 }, { 70804, 10, -4 }, { -1059, 10, -3 }, { -24105, 10, -4 }, { -21985, 10, -4 }, { -8774, 10, -4 }, { 375, 10, -3 }, { -13513, 10, -4 }, { -268, 10, -4 }, { -12943, 10, -4 }, { 3416, 10, -4 }, { 8158, 10, -4 }, { -555, 10, -3 }, { -17254, 10, -4 }, { 26459, 10, -4 }, { -8102, 10, -4 }, { 4646, 10, -4 }, { -3611, 10, -3 }, { -44399, 10, -4 }, { -21694, 10, -4 }, { -12036, 10, -4 }, { -12252, 10, -4 }, { 2486, 10, -4 }, { -49469, 10, -4 }, { -52244, 10, -4 }, { -3008, 10, -3 }, { -35385, 10, -4 }, { 22452, 10, -4 }, { 50024, 10, -4 }, { 46203, 10, -4 }, { 1186, 10, -3 }, { -23673, 10, -4 }, { -40357, 10, -4 }, { 81134, 10, -4 }, { 67435, 10, -4 }, { 70957, 10, -4 } }, z { { 4106, 10, -4 }, { -3299, 10, -4 }, { -21096, 10, -4 }, { 8516, 10, -4 }, { -8183, 10, -4 }, { 4668, 10, -4 }, { -3819, 10, -4 }, { -2161, 10, -4 }, { -5983, 10, -4 }, { -13812, 10, -4 }, { -4252, 10, -4 }, { 7744, 10, -4 }, { -1479, 10, -3 }, { -88, 10, -2 }, { -5773, 10, -4 }, { 139, 10, -2 }, { -7594, 10, -4 }, { -557, 10, -4 }, { 2481, 10, -4 }, { -3271, 10, -4 }, { -642, 10, -4 }, { -22459, 10, -4 }, { 1011, 10, -4 }, { 17522, 10, -4 }, { 11116, 10, -4 }, { 14629, 10, -4 }, { 24271, 10, -4 }, { 3048, 10, -4 }, { 2284, 10, -4 }, { 6027, 10, -4 }, { 4109, 10, -4 }, { 559, 10, -3 }, { -5018, 10, -4 }, { -739, 10, -3 }, { 7876, 10, -4 }, { -24267, 10, -4 }, { -14124, 10, -4 }, { 6645, 10, -4 }, { 14891, 10, -4 }, { -22492, 10, -4 }, { -20288, 10, -4 }, { -906, 10, -4 }, { 23145, 10, -4 }, { 16802, 10, -4 }, { -5732, 10, -4 }, { -14671, 10, -4 }, { -2812, 10, -4 }, { -4411, 10, -4 }, { -25955, 10, -4 }, { -30066, 10, -4 }, { -959, 10, -4 }, { -7085, 10, -4 }, { 21188, 10, -4 }, { 19946, 10, -4 }, { 21332, 10, -4 }, { 12057, 10, -4 }, { 15613, 10, -4 }, { 16327, 10, -4 }, { 25374, 10, -4 }, { 34207, 10, -4 }, { 3843, 10, -4 }, { 1902, 10, -4 }, { 8761, 10, -4 }, { -29845, 10, -4 }, { -8115, 10, -4 }, { -12926, 10, -4 }, { 10415, 10, -4 }, { 15307, 10, -4 }, { -2261, 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 "03967B6300000001" }, { 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 { 872434, 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 { 71223, 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 { "10074138 170 18122894348424793320", "10411042 1 18411698828676206838", "11297750 10 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298, 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 { 148181, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3828, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 47, 21, 41, 63, 31, 45, 85, 80, 65, 13, 51, 60, 67, 16, 43, 68, 11, 81, 33, 62, 55, 29, 70, 19, 38, 82, 77, 79, 5, 72, 76, 86, 27, 64, 83, 35, 66, 50, 40, 78, 12, 2, 52, 44, 15, 24, 10, 23, 7, 46, 71, 56, 42, 20, 32, 84, 54, 9, 18, 25, 49, 37, 22, 74, 34, 53, 14, 8, 36, 75, 39, 69, 28, 61, 59, 48, 3, 30, 17, 73, 4, 58, 26, 57, 6 } } } } }, props { { urn { label "Charge", name 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"1 4 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "1 8 acceptor", "5 1 8 31 33 34 rings", "5 19 23 24 26 27 rings", "5 7 11 15 18 21 rings", "6 18 21 28 29 30 32 rings", "6 5 9 10 11 14 15 rings", "6 6 9 12 13 16 17 rings" } } }, count { heavy-atom 35, 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 } } }