PC-Compounds ::= { { id { id cid 60193796 }, 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, 70, 71, 72, 73 }, element { o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 34, 34, 35, 35, 36, 36, 36 }, aid2 { 22, 25, 70, 24, 34, 35, 33, 36, 10, 15, 24, 16, 17, 22, 14, 23, 28, 10, 11, 12, 13, 37, 38, 16, 39, 40, 17, 41, 42, 14, 19, 15, 25, 43, 44, 45, 46, 47, 20, 21, 22, 48, 23, 27, 21, 49, 50, 51, 52, 29, 26, 53, 54, 30, 31, 55, 32, 56, 57, 58, 59, 33, 60, 34, 61, 62, 35, 63, 64, 33, 65, 66, 67, 68, 69, 71, 72, 73 }, order { double, 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, single, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 14, bottom 25, below 43, 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, 70, 71, 72, 73 }, conformers { { x { { -6824, 10, -4 }, { 21749, 10, -4 }, { 31941, 10, -4 }, { 65993, 10, -4 }, { -64753, 10, -4 }, { 16639, 10, -4 }, { 2273, 10, -4 }, { -17279, 10, -4 }, { -125, 10, -3 }, { 12684, 10, -4 }, { -62, 10, -2 }, { 145, 10, -4 }, { -10897, 10, -4 }, { -6494, 10, -4 }, { 755, 10, -3 }, { 1931, 10, -4 }, { 7743, 10, -4 }, { -1462, 10, -4 }, { -25083, 10, -4 }, { -12623, 10, -4 }, { -10847, 10, -4 }, { -225, 10, -3 }, { -28746, 10, -4 }, { 28789, 10, -4 }, { 10227, 10, -4 }, { 3838, 10, -3 }, { -35246, 10, -4 }, { -16814, 10, -4 }, { -41951, 10, -4 }, { 47269, 10, -4 }, { 46654, 10, -4 }, { -48494, 10, -4 }, { -51785, 10, -4 }, { 58486, 10, -4 }, { 58027, 10, -4 }, { 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}, { 8577, 10, -4 }, { 21326, 10, -4 }, { 46093, 10, -4 }, { 32249, 10, -4 }, { 35206, 10, -4 }, { 37095, 10, -4 } }, z { { 1563, 10, -3 }, { 12192, 10, -4 }, { -11647, 10, -4 }, { -5537, 10, -4 }, { -6111, 10, -4 }, { 1894, 10, -4 }, { 6533, 10, -4 }, { -462, 10, -4 }, { 5921, 10, -4 }, { 1001, 10, -3 }, { 17623, 10, -4 }, { -6949, 10, -4 }, { 3303, 10, -4 }, { 1866, 10, -4 }, { 2298, 10, -4 }, { 19149, 10, -4 }, { -4826, 10, -4 }, { -7098, 10, -4 }, { 1092, 10, -4 }, { -16982, 10, -4 }, { -9868, 10, -4 }, { 6057, 10, -4 }, { -1041, 10, -4 }, { -4924, 10, -4 }, { 14637, 10, -4 }, { -3882, 10, -4 }, { 493, 10, -4 }, { -2794, 10, -4 }, { -3434, 10, -4 }, { 8441, 10, -4 }, { -16657, 10, -4 }, { -1903, 10, -4 }, { -3793, 10, -4 }, { 609, 10, -3 }, { -17354, 10, -4 }, { -7968, 10, -4 }, { 20318, 10, -4 }, { 10496, 10, -4 }, { 27069, 10, -4 }, { 16036, 10, -4 }, { -10707, 10, -4 }, { -14929, 10, -4 }, { -6738, 10, -4 }, { 27085, 10, -4 }, { 22086, 10, -4 }, { -2709, 10, -4 }, { -14034, 10, -4 }, { -11027, 10, -4 }, { -27486, 10, -4 }, { -14206, 10, -4 }, { -2508, 10, -4 }, { -15614, 10, -4 }, { 23626, 10, -4 }, { 16787, 10, -4 }, { -3326, 10, -4 }, { 1764, 10, -4 }, { 6332, 10, -4 }, { -5458, 10, -4 }, { -11121, 10, -4 }, { -4904, 10, -4 }, { 10648, 10, -4 }, { 17255, 10, -4 }, { -2561, 10, -3 }, { -16705, 10, -4 }, { -2311, 10, -4 }, { 5099, 10, -4 }, { 14617, 10, -4 }, { -25781, 10, -4 }, { -19037, 10, -4 }, { 20145, 10, -4 }, { -9641, 10, -4 }, { -16905, 10, -4 }, { 1009, 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 "03967C0400000001" }, { 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 { 1011988, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source 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