PC-Compounds ::= { { id { id cid 68051368 }, 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 }, element { o, o, n, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 15, 21, 32, 9, 14, 22, 12, 21, 42, 16, 24, 46, 14, 23, 25, 33, 34, 26, 32, 56, 10, 17, 13, 18, 12, 13, 15, 35, 36, 37, 16, 19, 20, 20, 38, 19, 39, 40, 41, 43, 44, 23, 45, 47, 28, 29, 26, 48, 49, 50, 51, 30, 31, 32, 30, 52, 31, 53, 54, 55, 57, 58, 59, 60, 61, 62 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, 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, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 80154, 10, -4 }, { -59525, 10, -4 }, { 29152, 10, -4 }, { 762, 10, -2 }, { -7194, 10, -4 }, { 18591, 10, -4 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10, -4 }, { -91057, 10, -4 }, { -96376, 10, -4 }, { -90816, 10, -4 }, { -107932, 10, -4 } }, y { { -21874, 10, -4 }, { -5899, 10, -4 }, { 17711, 10, -4 }, { -32918, 10, -4 }, { 23488, 10, -4 }, { 36886, 10, -4 }, { -22102, 10, -4 }, { 2414, 10, -4 }, { 433, 10, -3 }, { -261, 10, -3 }, { -16057, 10, -4 }, { -23286, 10, -4 }, { -9386, 10, -4 }, { 24433, 10, -4 }, { -1562, 10, -3 }, { 17261, 10, -4 }, { -2359, 10, -4 }, { -2411, 10, -4 }, { -8925, 10, -4 }, { 4371, 10, -4 }, { -26397, 10, -4 }, { 26771, 10, -4 }, { 38381, 10, -4 }, { 17816, 10, -4 }, { -16921, 10, -4 }, { -3028, 10, -4 }, { 6509, 10, -4 }, { 6573, 10, -4 }, { 23405, 10, -4 }, { 92, 10, -3 }, { 17753, 10, -4 }, { 605, 10, -4 }, { -27219, 10, -4 }, { -32616, 10, -4 }, { -28668, 10, -4 }, { -15988, 10, -4 }, { -9547, 10, -4 }, { -12731, 10, -4 }, { 2815, 10, -4 }, { -8698, 10, -4 }, { -1647, 10, -4 }, { -40746, 10, -4 }, { -17954, 10, -4 }, { -33588, 10, -4 }, { 24279, 10, -4 }, { 3357, 10, -3 }, { 47758, 10, -4 }, { -23727, 10, -4 }, { -15949, 10, -4 }, { 3908, 10, -4 }, { -3073, 10, -4 }, { 2153, 10, -4 }, { 32204, 10, -4 }, { -782, 10, -3 }, { 22608, 10, -4 }, { 7191, 10, -4 }, { -19336, 10, -4 }, { -3109, 10, -3 }, { -35311, 10, -4 }, { -28686, 10, -4 }, { -41089, 10, -4 }, { -36338, 10, -4 } }, z { { 7687, 10, -4 }, { -18393, 10, -4 }, { 591, 10, -4 }, { -13704, 10, -4 }, { 2749, 10, -4 }, { -4205, 10, -4 }, { 5636, 10, -4 }, { 1692, 10, -4 }, { 4597, 10, -4 }, { 5224, 10, -4 }, { -5425, 10, -4 }, { -17459, 10, -4 }, { -598, 10, -3 }, { -17, 10, -3 }, { 6403, 10, -4 }, { 3357, 10, -4 }, { 7897, 10, -4 }, { 17022, 10, -4 }, { 17635, 10, -4 }, { 7222, 10, -4 }, { -4766, 10, -4 }, { -3162, 10, -4 }, { -606, 10, -3 }, { 93, 10, -4 }, { 6669, 10, -4 }, { 519, 10, -4 }, { -5206, 10, -4 }, { -8108, 10, -4 }, { 5643, 10, -4 }, { -10758, 10, -4 }, { 2992, 10, -4 }, { -7962, 10, -4 }, { -7841, 10, -4 }, { 15569, 10, -4 }, { -22546, 10, -4 }, { -24544, 10, -4 }, { -15203, 10, -4 }, { 11088, 10, -4 }, { 25829, 10, -4 }, { 26854, 10, -4 }, { 10392, 10, -4 }, { -8765, 10, -4 }, { -9714, 10, -4 }, { -225, 10, -3 }, { -3468, 10, -4 }, { 3904, 10, -4 }, { -9388, 10, -4 }, { 2164, 10, -4 }, { 17228, 10, -4 }, { 5679, 10, -4 }, { -10087, 10, -4 }, { -12891, 10, -4 }, { 11999, 10, -4 }, { -17197, 10, -4 }, { 7264, 10, -4 }, { 10381, 10, -4 }, { -15392, 10, -4 }, { -8543, 10, -4 }, { -10585, 10, -4 }, { 25719, 10, -4 }, { 14252, 10, -4 }, { 14943, 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 "040E61A800000001" }, { 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 { 1074787, 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 { 71195, 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"Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "14", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "1 7 cation", "1 8 donor", "3 3 6 14 cation", "5 3 6 14 22 23 rings", "6 1 4 11 12 15 21 rings", "6 10 11 13 15 18 19 rings", "6 24 27 28 29 30 31 rings", "6 3 9 14 16 17 20 rings" } } }, count { heavy-atom 34, 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 5 } } }