PC-Compounds ::= { { id { id cid 44634700 }, 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, 74 }, element { o, o, o, o, o, o, 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, 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, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 13, 27, 14, 54, 15, 26, 73, 27, 31, 11, 15, 44, 9, 10, 13, 15, 11, 12, 38, 14, 19, 39, 17, 40, 16, 18, 41, 20, 42, 16, 43, 21, 22, 45, 46, 47, 48, 49, 23, 50, 24, 51, 52, 53, 29, 30, 25, 55, 26, 56, 28, 57, 58, 31, 32, 33, 31, 34, 59, 35, 60, 36, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 37, 71, 37, 72, 74 }, order { single, single, single, single, double, single, single, double, double, 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, double, single, double, single, single, single, double, 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, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 19, bottom 14, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 17, bottom 9, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 16, bottom 18, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 8, bottom 20, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 10, bottom 16, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 24, bottom 31, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 25, top 31, bottom 34, below 59, parity clockwise, type tetrahedral }, planar { left 19, ltop 10, lbottom 50, right 23, rtop 55, rbottom 25, parity opposite, type planar }, planar { left 20, ltop 13, lbottom 51, right 24, rtop 26, rbottom 56, parity any, type planar } }, 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, 74 }, conformers { { x { { 8858, 10, -4 }, { 8227, 10, -4 }, { 181, 10, -4 }, { 49659, 10, -4 }, { 4143, 10, -4 }, { 44209, 10, -4 }, { -20535, 10, -4 }, { -1889, 10, -4 }, { -15473, 10, -4 }, { 7763, 10, -4 }, { -26695, 10, -4 }, { -17122, 10, -4 }, { 4375, 10, -4 }, { 894, 10, -4 }, { -6817, 10, -4 }, { -13488, 10, -4 }, { -32817, 10, -4 }, { -3058, 10, -3 }, { 20912, 10, -4 }, { 1557, 10, -3 }, { -21927, 10, -4 }, { -45745, 10, -4 }, { 32969, 10, -4 }, { 28208, 10, -4 }, { 45991, 10, -4 }, { 39526, 10, -4 }, { 8167, 10, -4 }, { 52739, 10, -4 }, { -57823, 10, -4 }, { -45647, 10, -4 }, { 45474, 10, -4 }, { 35377, 10, -4 }, { 1315, 10, -3 }, { 67307, 10, -4 }, { -69806, 10, -4 }, { -57629, 10, -4 }, { -69709, 10, -4 }, { -15616, 10, -4 }, { 10366, 10, -4 }, { -34576, 10, -4 }, { -9694, 10, -4 }, { -3628, 10, -4 }, { 1309, 10, -4 }, { -25855, 10, -4 }, { -25903, 10, -4 }, { -34877, 10, -4 }, { -39153, 10, -4 }, { -30771, 10, -4 }, { -32089, 10, -4 }, { 20459, 10, -4 }, { 12896, 10, -4 }, { -3233, 10, -3 }, { -18551, 10, -4 }, { 7886, 10, -4 }, { 33625, 10, -4 }, { 3102, 10, -3 }, { 44473, 10, -4 }, { 52571, 10, -4 }, { 52628, 10, -4 }, { -58028, 10, -4 }, { -36311, 10, -4 }, { 3089, 10, -3 }, { 28289, 10, -4 }, { 44146, 10, -4 }, { 6911, 10, -4 }, { 12576, 10, -4 }, { 23577, 10, -4 }, { 6812, 10, -3 }, { 71996, 10, -4 }, { 73064, 10, -4 }, { -79211, 10, -4 }, { -57554, 10, -4 }, { 51092, 10, -4 }, { -79038, 10, -4 } }, y { { 3483, 10, -4 }, { -42576, 10, -4 }, { -902, 10, -4 }, { 26336, 10, -4 }, { 24922, 10, -4 }, { 9759, 10, -4 }, { -928, 10, -4 }, { -588, 10, -3 }, { -948, 10, -3 }, { -18328, 10, -4 }, { -3542, 10, -4 }, { -24659, 10, -4 }, { 6856, 10, -4 }, { -31003, 10, -4 }, { -2382, 10, -4 }, { -32637, 10, -4 }, { 9146, 10, -4 }, { -27982, 10, -4 }, { -16384, 10, -4 }, { 13634, 10, -4 }, { -4035, 10, -3 }, { 12732, 10, -4 }, { -16802, 10, -4 }, { 15328, 10, -4 }, { -15084, 10, -4 }, { 2127, 10, -3 }, { 13538, 10, -4 }, { -1608, 10, -4 }, { 7762, 10, -4 }, { 21023, 10, -4 }, { 989, 10, -3 }, { 33074, 10, -4 }, { 8588, 10, -4 }, { -1615, 10, -4 }, { 11083, 10, -4 }, { 24345, 10, -4 }, { 19375, 10, -4 }, { -4606, 10, -4 }, { -20559, 10, -4 }, { -10858, 10, -4 }, { -2727, 10, -3 }, { 14339, 10, -4 }, { -30724, 10, -4 }, { 1322, 10, -4 }, { 17638, 10, -4 }, { 7764, 10, -4 }, { -26438, 10, -4 }, { -38454, 10, -4 }, { -2178, 10, -3 }, { -14807, 10, -4 }, { 17358, 10, -4 }, { -41587, 10, -4 }, { -4567, 10, -3 }, { -43035, 10, -4 }, { -18441, 10, -4 }, { 11452, 10, -4 }, { -16196, 10, -4 }, { -23321, 10, -4 }, { 49, 10, -4 }, { 1269, 10, -4 }, { 24988, 10, -4 }, { 41073, 10, -4 }, { 30246, 10, -4 }, { 37448, 10, -4 }, { 302, 10, -4 }, { 16672, 10, -4 }, { 5443, 10, -4 }, { -3609, 10, -4 }, { 8098, 10, -4 }, { -9261, 10, -4 }, { 7207, 10, -4 }, { 30804, 10, -4 }, { 20125, 10, -4 }, { 21961, 10, -4 } }, z { { -21126, 10, -4 }, { 839, 10, -4 }, { 229, 10, -2 }, { -5217, 10, -4 }, { -28326, 10, -4 }, { 24186, 10, -4 }, { 12743, 10, -4 }, { -1166, 10, -4 }, { -8721, 10, -4 }, { -903, 10, -4 }, { 62, 10, -4 }, { -11684, 10, -4 }, { -7966, 10, -4 }, { 5, 10, -1 }, { 12972, 10, -4 }, { 623, 10, -4 }, { -5753, 10, -4 }, { -18291, 10, -4 }, { 6467, 10, -4 }, { -377, 10, -4 }, { 7662, 10, -4 }, { 1071, 10, -4 }, { 576, 10, -4 }, { -4639, 10, -4 }, { 7911, 10, -4 }, { 3412, 10, -4 }, { -30312, 10, -4 }, { 4778, 10, -4 }, { -3824, 10, -4 }, { 12286, 10, -4 }, { 11906, 10, -4 }, { 12259, 10, -4 }, { -43551, 10, -4 }, { 9386, 10, -4 }, { 2498, 10, -4 }, { 18608, 10, -4 }, { 13713, 10, -4 }, { -18563, 10, -4 }, { -1136, 10, -3 }, { 2053, 10, -4 }, { -19369, 10, -4 }, { -8638, 10, -4 }, { 15967, 10, -4 }, { 21091, 10, -4 }, { -5113, 10, -4 }, { -16449, 10, -4 }, { -11683, 10, -4 }, { -21521, 10, -4 }, { -27195, 10, -4 }, { 1721, 10, -3 }, { 947, 10, -3 }, { 4903, 10, -4 }, { 16501, 10, -4 }, { -8871, 10, -4 }, { -10152, 10, -4 }, { -14402, 10, -4 }, { 18722, 10, -4 }, { 487, 10, -3 }, { -6045, 10, -4 }, { -12537, 10, -4 }, { 16188, 10, -4 }, { 6252, 10, -4 }, { 20111, 10, -4 }, { 1719, 10, -3 }, { -46993, 10, -4 }, { -50896, 10, -4 }, { -42639, 10, -4 }, { 20129, 10, -4 }, { 7467, 10, -4 }, { 4069, 10, -4 }, { -1308, 10, -4 }, { 27338, 10, -4 }, { -12547, 10, -4 }, { 18636, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02A9124C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1050814, 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 { 56136, 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 { "10165383 225 18409168775860024962", "10906281 52 16558757810491543003", "1100329 8 18412821365692098770", "11115154 58 17623819703609549959", "11578080 2 18268163100529189204", "12107183 9 18411412895976734224", "12422481 6 17895185571927278845", "12608794 3 18189873384438511298", "12633257 1 18263064618356843648", "12788726 201 17470190492593268119", "12977781 61 17274279325561286399", "13140716 1 18335416885294851450", "133893 2 15794264244456819486", "13583140 156 17630031905271157632", "13782708 43 14418134019885114641", "14020679 6 17749114387067624482", "14295345 954 18334016129424964827", "144659 39 17846221094044012855", "14790565 3 18343018870308486753", "14840074 17 17967247602893049612", "15840311 113 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"ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1531294, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3968, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 4, 2, 7, 6, 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 { "47", "1 -0.43", "10 0.14", "11 0.3", "12 0.14", "13 0.42", "14 0.42", "15 0.57", "16 -0.28", "17 0.14", "19 -0.29", "2 -0.68", "20 -0.29", "21 -0.3", "22 -0.14", "23 -0.29", "24 -0.29", "25 0.14", "26 0.48", "27 0.66", "28 0.06", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.45", "33 0.06", "35 -0.15", "36 -0.15", "37 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