PC-Compounds ::= { { id { id cid 7325584 }, 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 }, element { br, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 21, 8, 10, 12, 8, 9, 10, 10, 12, 28, 8, 11, 12, 14, 15, 13, 27, 16, 18, 19, 29, 20, 30, 17, 31, 22, 23, 32, 33, 34, 21, 35, 21, 36, 24, 37, 25, 38, 26, 39, 26, 40, 41 }, order { single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 12, right 11, rtop 27, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 11, lbottom 18, right 16, rtop 31, rbottom 17, parity opposite, 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 }, conformers { { x { { -81657, 10, -4 }, { -16963, 10, -4 }, { -24469, 10, -4 }, { 18269, 10, -4 }, { -21712, 10, -4 }, { -3643, 10, -4 }, { 1274, 10, -4 }, { -13235, 10, -4 }, { -35919, 10, -4 }, { -17324, 10, -4 }, { 10181, 10, -4 }, { 6366, 10, -4 }, { 24721, 10, -4 }, { -40236, 10, -4 }, { -45008, 10, -4 }, { 30706, 10, -4 }, { 45105, 10, -4 }, { 32187, 10, -4 }, { -53907, 10, -4 }, { -58681, 10, -4 }, { -63132, 10, -4 }, { 53041, 10, -4 }, { 5062, 10, -3 }, { 66733, 10, -4 }, { 64313, 10, -4 }, { 72368, 10, -4 }, { 6757, 10, -4 }, { -542, 10, -4 }, { -33568, 10, -4 }, { -42204, 10, -4 }, { 25503, 10, -4 }, { 30539, 10, -4 }, { 42987, 10, -4 }, { 28588, 10, -4 }, { -57216, 10, -4 }, { -65746, 10, -4 }, { 48779, 10, -4 }, { 44496, 10, -4 }, { 73006, 10, -4 }, { 68705, 10, -4 }, { 8303, 10, -3 } }, y { { -715, 10, -3 }, { -19069, 10, -4 }, { 2675, 10, -3 }, { 12494, 10, -4 }, { 3602, 10, -4 }, { 19077, 10, -4 }, { -4214, 10, -4 }, { -7515, 10, -4 }, { 1053, 10, -4 }, { 17086, 10, -4 }, { -14222, 10, -4 }, { 9644, 10, -4 }, { -12972, 10, -4 }, { -11025, 10, -4 }, { 10728, 10, -4 }, { -3555, 10, -4 }, { -805, 10, -4 }, { -22435, 10, -4 }, { -13477, 10, -4 }, { 8277, 10, -4 }, { -3826, 10, -4 }, { -7557, 10, -4 }, { 8516, 10, -4 }, { -494, 10, -3 }, { 11132, 10, -4 }, { 4402, 10, -4 }, { -24552, 10, -4 }, { 28753, 10, -4 }, { -18531, 10, -4 }, { 19922, 10, -4 }, { 833, 10, -4 }, { -3279, 10, -3 }, { -20738, 10, -4 }, { -21387, 10, -4 }, { -22883, 10, -4 }, { 15818, 10, -4 }, { -14862, 10, -4 }, { 13824, 10, -4 }, { -10179, 10, -4 }, { 18399, 10, -4 }, { 6438, 10, -4 } }, z { { 4719, 10, -4 }, { -5033, 10, -4 }, { 2823, 10, -4 }, { -4133, 10, -4 }, { -856, 10, -4 }, { -194, 10, -3 }, { -34, 10, -2 }, { -2994, 10, -4 }, { 465, 10, -4 }, { -8, 10, -4 }, { -406, 10, -3 }, { -3265, 10, -4 }, { -4707, 10, -4 }, { 5771, 10, -4 }, { -3594, 10, -4 }, { 2882, 10, -4 }, { 3403, 10, -4 }, { -13774, 10, -4 }, { 7042, 10, -4 }, { -2323, 10, -4 }, { 2997, 10, -4 }, { 12585, 10, -4 }, { -529, 10, -3 }, { 13084, 10, -4 }, { -4791, 10, -4 }, { 4397, 10, -4 }, { -4389, 10, -4 }, { -161, 10, -3 }, { 9868, 10, -4 }, { -8608, 10, -4 }, { 11448, 10, -4 }, { -10601, 10, -4 }, { -13919, 10, -4 }, { -24068, 10, -4 }, { 11374, 10, -4 }, { -5699, 10, -4 }, { 19413, 10, -4 }, { -1253, 10, -3 }, { 20236, 10, -4 }, { -11561, 10, -4 }, { 4783, 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 "006FC79000000001" }, { 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 { 1240738, 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 { 45671, 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 { "10 15 18411134762521340482", "10050765 1 18122626050386315651", "10165383 225 17632295696876178010", "10299344 5 17967532384741273010", "106641 1 18408602590941551202", "10835480 77 18337948979370109429", "10906281 52 18337127712254309934", "11315181 36 18186522116484377225", "11578080 2 13828755024063104049", "11646440 116 17561081415182033424", "11719270 70 18410291402427210198", "11963148 33 18410849993058073542", "12166972 35 17095243618612700740", "12236239 1 17894910728902104468", "12516196 113 18273216391688271857", "12596602 18 17821726139608655776", "12730499 353 17775568616132486030", "12838862 33 18339909473105551239", "13073987 5 18129667391986775419", "13140716 1 18196932390500532562", "13533116 47 16630253506933169214", "13540713 4 18055920883226263732", "13668630 136 14345797145435071723", "13914758 101 15647046041293818621", "14251764 18 18334577958286257555", "14251764 46 18131634491546053194", "15183329 4 8358261457719969286", "15196674 1 18340771416516317149", "15338160 23 17059787602827954689", "15840311 113 17968382338745528492", "15927050 60 17622162790825118684", "18335252 114 11959729343984835147", "18608769 82 18342455980236797755", "21130935 74 18201445719052378363", "21150785 3 12967128324149762874", "21267235 1 18409169892387790062", "22149856 69 18129398033128741889", "22224240 67 17917989498916776398", "23198884 109 14764629720104743127", 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