PC-Compounds ::= { { id { id cid 70367891 }, 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 }, 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, 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, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 18, 18, 19, 19, 20, 20, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 18, 21, 11, 29, 17, 21, 27, 54, 9, 12, 17, 15, 23, 25, 30, 31, 15, 16, 11, 14, 16, 21, 22, 13, 32, 33, 15, 19, 17, 18, 34, 35, 36, 20, 37, 23, 24, 38, 39, 40, 26, 25, 27, 41, 42, 28, 43, 28, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 10, bottom 21, below 22, 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 }, conformers { { x { { 59587, 10, -4 }, { 43119, 10, -4 }, { 25368, 10, -4 }, { 66653, 10, -4 }, { -65087, 10, -4 }, { 11535, 10, -4 }, { -9832, 10, -4 }, { -54701, 10, -4 }, { 9984, 10, -4 }, { 33884, 10, -4 }, { 45806, 10, 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{ -1058, 10, -4 }, { 1466, 10, -4 }, { 10631, 10, -4 }, { -21611, 10, -4 }, { -10118, 10, -4 }, { -11852, 10, -4 }, { 1941, 10, -4 }, { 7162, 10, -4 }, { -2115, 10, -3 }, { -17801, 10, -4 }, { -985, 10, -3 }, { 2647, 10, -4 }, { 4082, 10, -4 }, { 15674, 10, -4 }, { 14454, 10, -4 }, { 3581, 10, -4 }, { -8657, 10, -4 }, { 26711, 10, -4 }, { 16012, 10, -4 }, { 27571, 10, -4 }, { 17764, 10, -4 }, { -8815, 10, -4 }, { -2953, 10, -3 }, { -27422, 10, -4 }, { -28114, 10, -4 }, { 17926, 10, -4 }, { -20375, 10, -4 }, { -26973, 10, -4 }, { -19305, 10, -4 }, { 22424, 10, -4 }, { 7452, 10, -4 }, { 21442, 10, -4 }, { -15254, 10, -4 }, { -6429, 10, -4 }, { 35929, 10, -4 }, { 37372, 10, -4 }, { 21727, 10, -4 }, { 6995, 10, -4 }, { 22487, 10, -4 }, { -14097, 10, -4 }, { -8393, 10, -4 }, { 1362, 10, -4 }, { -30625, 10, -4 }, { -3473, 10, -3 }, { -34741, 10, -4 }, { 26474, 10, -4 } }, z { { -2666, 10, -4 }, { -6738, 10, -4 }, { 3706, 10, -4 }, { -10488, 10, -4 }, { 3231, 10, -4 }, { 2976, 10, -4 }, { 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value fval { 1332031, 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 { 3151, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2 } } } } }, 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 { "34", "1 -0.43", "10 -0.14", "11 0.48", "12 0.44", "13 -0.14", "14 -0.12", "15 0.34", "16 -0.15", "17 0.62", "18 0.42", "19 -0.15", "2 -0.56", "21 0.66", "23 0.31", "24 -0.14", "25 0.41", "26 -0.15", "27 0.08", "28 -0.15", "29 0.28", "3 -0.57", "30 0.27", "31 0.27", "34 0.15", "37 0.15", "4 -0.57", "43 0.15", "44 0.15", "5 -0.53", "54 0.45", "6 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