PC-Compounds ::= { { id { id cid 24790398 }, 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 { br, br, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 36, 36, 37, 38, 38, 39, 39 }, aid2 { 34, 40, 14, 16, 17, 18, 10, 13, 18, 14, 16, 20, 17, 18, 22, 11, 15, 17, 12, 14, 41, 13, 16, 42, 19, 43, 21, 44, 45, 23, 24, 25, 26, 27, 28, 29, 32, 33, 30, 46, 31, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 35, 57, 36, 58, 34, 59, 34, 60, 38, 61, 39, 62, 37, 63, 37, 64, 65, 40, 66, 40, 67 }, order { single, single, double, double, double, double, 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, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 15, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 14, bottom 12, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 16, bottom 13, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 12, bottom 19, 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 }, conformers { { x { { 58207, 10, -4 }, { -55726, 10, -4 }, { 2216, 10, -4 }, { 40251, 10, -4 }, { -23098, 10, -4 }, { -1707, 10, -4 }, { 139, 10, -3 }, { 23222, 10, -4 }, { -16125, 10, -4 }, { -614, 10, -3 }, { 4585, 10, -4 }, { 17085, 10, -4 }, { 14879, 10, -4 }, { 942, 10, -3 }, { -13887, 10, -4 }, { 28493, 10, -4 }, { -1612, 10, -3 }, { -5274, 10, -4 }, { 25461, 10, -4 }, { 31573, 10, -4 }, { -24087, 10, -4 }, { -25392, 10, -4 }, { 24143, 10, -4 }, { 3654, 10, -3 }, { 40547, 10, -4 }, { 22619, 10, -4 }, { 40276, 10, -4 }, { -37037, 10, -4 }, { -20619, 10, -4 }, { 33902, 10, -4 }, { 46299, 10, -4 }, { -3833, 10, -3 }, { -21496, 10, -4 }, { 4498, 10, -3 }, { -4652, 10, -3 }, { -301, 10, -2 }, { -43051, 10, -4 }, { -4737, 10, -3 }, { -30536, 10, -4 }, { -43473, 10, -4 }, { 2085, 10, -4 }, { 18064, 10, -4 }, { 1407, 10, -3 }, { -19034, 10, -4 }, { -7106, 10, -4 }, { 15888, 10, -4 }, { 37685, 10, -4 }, { 46959, 10, -4 }, { 47161, 10, -4 }, { 34542, 10, -4 }, { 16803, 10, -4 }, { 28962, 10, -4 }, { 16252, 10, -4 }, { 47689, 10, -4 }, { 34141, 10, -4 }, { 45843, 10, -4 }, { -39972, 10, -4 }, { -10669, 10, -4 }, { 32775, 10, -4 }, { 54875, 10, -4 }, { -41817, 10, -4 }, { -11433, 10, -4 }, { -56615, 10, -4 }, { -27419, 10, -4 }, { -5044, 10, -3 }, { -57434, 10, -4 }, { -27322, 10, -4 } }, y { { -40089, 10, -4 }, { -53552, 10, -4 }, { 14212, 10, -4 }, { 18729, 10, -4 }, { 7795, 10, -4 }, { -23546, 10, -4 }, { -1035, 10, -4 }, { 16337, 10, -4 }, { -10975, 10, -4 }, { 10085, 10, -4 }, { 19033, 10, -4 }, { 16481, 10, -4 }, { 2486, 10, -4 }, { 15987, 10, -4 }, { 17111, 10, -4 }, { 17538, 10, -4 }, { 2351, 10, -4 }, { -13222, 10, -4 }, { -792, 10, -3 }, { 15354, 10, -4 }, { 26633, 10, -4 }, { -20938, 10, -4 }, { -16271, 10, -4 }, { -9159, 10, -4 }, { 2979, 10, -4 }, { 14134, 10, -4 }, { 27925, 10, -4 }, { 22198, 10, -4 }, { 3992, 10, -3 }, { -25861, 10, -4 }, { -18749, 10, -4 }, { -17279, 10, -4 }, { -34321, 10, -4 }, { -271, 10, -2 }, { 31049, 10, -4 }, { 4877, 10, -3 }, { 44333, 10, -4 }, { -26999, 10, -4 }, { -44042, 10, -4 }, { -4038, 10, -3 }, { 29664, 10, -4 }, { 24247, 10, -4 }, { 3693, 10, -4 }, { 9775, 10, -4 }, { 22401, 10, -4 }, { -15325, 10, -4 }, { -2688, 10, -4 }, { 2032, 10, -4 }, { 3206, 10, -4 }, { -6151, 10, -4 }, { 4848, 10, -4 }, { 13615, 10, -4 }, { 22912, 10, -4 }, { 28728, 10, -4 }, { 37007, 10, -4 }, { 27982, 10, -4 }, { 1194, 10, -3 }, { 43637, 10, -4 }, { -32223, 10, -4 }, { -19577, 10, -4 }, { -7021, 10, -4 }, { -37548, 10, -4 }, { 27605, 10, -4 }, { 59131, 10, -4 }, { 5123, 10, -3 }, { -23991, 10, -4 }, { -54416, 10, -4 } }, z { { -4639, 10, -4 }, { 15856, 10, -4 }, { 22425, 10, -4 }, { -3474, 10, -4 }, { 9824, 10, -4 }, { -16997, 10, -4 }, { -1228, 10, -3 }, { 1239, 10, -3 }, { -2896, 10, -4 }, { -7166, 10, -4 }, { -1296, 10, -4 }, { -10156, 10, -4 }, { -16666, 10, -4 }, { 12713, 10, -4 }, { -18408, 10, -4 }, { -314, 10, -4 }, { 1363, 10, -4 }, { -11486, 10, -4 }, { -1373, 10, -3 }, { 24203, 10, -4 }, { -12881, 10, -4 }, { 1496, 10, -4 }, { -2635, 10, -4 }, { -22115, 10, -4 }, { 23051, 10, -4 }, { 36578, 10, -4 }, { 25315, 10, -4 }, { -10198, 10, -4 }, { -1043, 10, -3 }, { 75, 10, -4 }, { -19405, 10, -4 }, { 5211, 10, -4 }, { 2064, 10, -4 }, { -8311, 10, -4 }, { -5067, 10, -4 }, { -5298, 10, -4 }, { -2616, 10, -4 }, { 9493, 10, -4 }, { 6346, 10, -4 }, { 10061, 10, -4 }, { -1223, 10, -4 }, { -17823, 10, -4 }, { -27549, 10, -4 }, { -24781, 10, -4 }, { -25238, 10, -4 }, { 4353, 10, -4 }, { -3077, 10, -3 }, { 31895, 10, -4 }, { 14343, 10, -4 }, { 22464, 10, -4 }, { 36799, 10, -4 }, { 45539, 10, -4 }, { 38176, 10, -4 }, { 1731, 10, -3 }, { 25041, 10, -4 }, { 34761, 10, -4 }, { -12253, 10, -4 }, { -127, 10, -2 }, { 8815, 10, -4 }, { -26032, 10, -4 }, { 4635, 10, -4 }, { -388, 10, -4 }, { -3026, 10, -4 }, { -3449, 10, -4 }, { 1356, 10, -4 }, { 12293, 10, -4 }, { 6806, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017A457E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1525815, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66675, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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"openeye.com", release "2012.11.26" }, value fval { 4419, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 4, 2, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.11", "10 0.36", "11 0.06", "12 0.06", "13 0.44", "14 0.57", "15 0.14", "16 0.57", "17 0.57", "18 0.69", "19 -0.14", "2 -0.11", "20 0.3", "21 -0.14", "22 0.12", "23 -0.15", "24 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.11", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 0.11", "46 0.15", "47 0.15", "5 -0.57", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", 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