PC-Compounds ::= { { id { id cid 60187400 }, 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 }, element { 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, 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, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 19, 61, 27, 28, 20, 30, 32, 9, 13, 16, 10, 11, 20, 14, 17, 24, 9, 10, 11, 12, 33, 34, 35, 36, 37, 38, 14, 15, 14, 19, 39, 17, 23, 18, 40, 41, 25, 21, 22, 42, 43, 44, 26, 27, 45, 46, 28, 47, 48, 29, 49, 50, 51, 52, 30, 53, 31, 54, 55, 56, 57, 58, 59, 30, 60, 62, 63, 64, 65, 66, 67 }, order { 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, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 19, bottom 14, below 39, parity counterclockwise, 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 }, conformers { { x { { 31817, 10, -4 }, { 66662, 10, -4 }, { -23954, 10, -4 }, { -49635, 10, -4 }, { 20779, 10, -4 }, { -15241, 10, -4 }, { -415, 10, -3 }, { -2939, 10, -4 }, { 10868, 10, -4 }, { -13467, 10, -4 }, { -4476, 10, -4 }, { -7285, 10, -4 }, { 16225, 10, -4 }, { 1979, 10, -4 }, { -19506, 10, -4 }, { 25386, 10, -4 }, { -17257, 10, -4 }, { 38831, 10, -4 }, { 18128, 10, -4 }, { -23952, 10, -4 }, { 43461, 10, -4 }, { 49525, 10, -4 }, { -32259, 10, -4 }, { 2037, 10, -4 }, { -27165, 10, -4 }, { -33884, 10, -4 }, { 57446, 10, -4 }, { 63169, 10, -4 }, { -42242, 10, -4 }, { -39717, 10, -4 }, { -4275, 10, -3 }, { -46436, 10, -4 }, { 15072, 10, -4 }, { 9457, 10, -4 }, { -22482, 10, -4 }, { -9658, 10, -4 }, { 3876, 10, -4 }, { -7724, 10, -4 }, { 22371, 10, -4 }, { 26707, 10, -4 }, { 18014, 10, -4 }, { 38049, 10, -4 }, { 12543, 10, -4 }, { 14924, 10, -4 }, { 43657, 10, -4 }, { 36451, 10, -4 }, { 47078, 10, -4 }, { 50102, 10, -4 }, { -34494, 10, -4 }, { -3172, 10, -4 }, { 12582, 10, -4 }, { 1133, 10, -4 }, { -24668, 10, -4 }, { -39966, 10, -4 }, { -28493, 10, -4 }, { 60964, 10, -4 }, { 57515, 10, -4 }, { 63371, 10, -4 }, { 70839, 10, -4 }, { -52063, 10, -4 }, { 32899, 10, -4 }, { -36914, 10, -4 }, { -49957, 10, -4 }, { -48397, 10, -4 }, { -55448, 10, -4 }, { -43921, 10, -4 }, { -38641, 10, -4 } }, y { { 17116, 10, -4 }, { -2399, 10, -4 }, { -42847, 10, -4 }, { 34006, 10, -4 }, { -4074, 10, -4 }, { -28839, 10, -4 }, { 23477, 10, -4 }, { -13218, 10, -4 }, { -14067, 10, -4 }, { -2226, 10, -3 }, { -21929, 10, -4 }, { 1614, 10, -4 }, { 996, 10, -3 }, { 11572, 10, -4 }, { 7415, 10, -4 }, { -6754, 10, -4 }, { 21246, 10, -4 }, { -55, 10, -4 }, { 14307, 10, -4 }, { -38365, 10, -4 }, { -2533, 10, -4 }, { -4975, 10, -4 }, { 2615, 10, -4 }, { 3656, 10, -3 }, { 30417, 10, -4 }, { -43079, 10, -4 }, { 3105, 10, -4 }, { 802, 10, -4 }, { 11691, 10, -4 }, { 2538, 10, -3 }, { -53791, 10, -4 }, { 47902, 10, -4 }, { -24164, 10, -4 }, { -12749, 10, -4 }, { -17347, 10, -4 }, { -29081, 10, -4 }, { -28589, 10, -4 }, { -16801, 10, -4 }, { 16617, 10, -4 }, { -17565, 10, -4 }, { -3553, 10, -4 }, { 10822, 10, -4 }, { 23463, 10, -4 }, { 6754, 10, -4 }, { -13337, 10, -4 }, { 1957, 10, -4 }, { -2242, 10, -4 }, { -15926, 10, -4 }, { -8006, 10, -4 }, { 42952, 10, -4 }, { 35999, 10, -4 }, { 40604, 10, -4 }, { 40951, 10, -4 }, { -34578, 10, -4 }, { -47051, 10, -4 }, { 499, 10, -4 }, { 1404, 10, -3 }, { 11682, 10, -4 }, { -3473, 10, -4 }, { 7923, 10, -4 }, { 19953, 10, -4 }, { -62451, 10, -4 }, { -57267, 10, -4 }, { -50036, 10, -4 }, { 53281, 10, -4 }, { 51478, 10, -4 }, { 50241, 10, -4 } }, z { { -27399, 10, -4 }, { 14349, 10, -4 }, { 15093, 10, -4 }, { 10563, 10, -4 }, { -916, 10, -3 }, { -883, 10, -4 }, { -3967, 10, -4 }, { -681, 10, -3 }, { -13816, 10, -4 }, { -13666, 10, -4 }, { 592, 10, -3 }, { -4781, 10, -4 }, { -1087, 10, -3 }, { -6681, 10, -4 }, { -61, 10, -3 }, { 4453, 10, -4 }, { -242, 10, -4 }, { 7144, 10, -4 }, { -25449, 10, -4 }, { 3639, 10, -4 }, { 21546, 10, -4 }, { -2675, 10, -4 }, { 3012, 10, -4 }, { -3689, 10, -4 }, { 3464, 10, -4 }, { -6641, 10, -4 }, { 23752, 10, -4 }, { 887, 10, -4 }, { 6738, 10, -4 }, { 6945, 10, -4 }, { -745, 10, -4 }, { 10581, 10, -4 }, { -12834, 10, -4 }, { -24617, 10, -4 }, { -17418, 10, -4 }, { -21337, 10, -4 }, { 8283, 10, -4 }, { 1502, 10, -3 }, { -4759, 10, -4 }, { 5857, 10, -4 }, { 11922, 10, -4 }, { 6072, 10, -4 }, { -27682, 10, -4 }, { -3269, 10, -3 }, { 23466, 10, -4 }, { 28671, 10, -4 }, { -12989, 10, -4 }, { -2201, 10, -4 }, { 2966, 10, -4 }, { -1087, 10, -3 }, { -6385, 10, -4 }, { 643, 10, -3 }, { 3479, 10, -4 }, { -9909, 10, -4 }, { -15306, 10, -4 }, { 33784, 10, -4 }, { 22962, 10, -4 }, { -453, 10, -4 }, { -5649, 10, -4 }, { 9491, 10, -4 }, { -36636, 10, -4 }, { 2565, 10, -4 }, { -8216, 10, -4 }, { 7857, 10, -4 }, { 13702, 10, -4 }, { 537, 10, -4 }, { 17913, 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 "0396630800000001" }, { 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 { 842931, 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 { 66151, 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 17910396418002595463", "10074138 170 18338499894265693098", "10411042 1 17693116449138939615", "1100329 8 18337107986197714523", "11115154 58 17625217113989173839", "11387372 6 17459751415683089746", "11445158 3 14996584883782037558", "11456790 92 18044944709063723579", 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name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1331819, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3442, 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, 8, 2, 10, 6, 5, 7, 12, 9, 11, 4, 3 } } } } }, 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 { "31", "1 -0.68", "10 0.22", "11 0.22", "12 -0.16", "13 0.45", "14 -0.33", "16 0.27", "17 -0.15", "19 0.28", "2 -0.56", "20 0.57", "23 -0.15", "24 0.26", "25 -0.15", "26 0.06", "27 0.28", "28 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tautomers 1 } } }