PC-Compounds ::= { { id { id cid 71317043 }, 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, 75, 76, 77, 78, 79, 80 }, element { o, o, o, o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 32, 32, 33, 33, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 40, 40, 40 }, aid2 { 12, 26, 15, 56, 23, 34, 24, 36, 27, 37, 25, 30, 34, 35, 29, 35, 67, 34, 79, 80, 13, 15, 41, 14, 42, 43, 17, 18, 44, 16, 45, 19, 20, 46, 21, 47, 48, 49, 50, 51, 22, 52, 53, 54, 55, 24, 25, 23, 28, 27, 57, 30, 29, 58, 59, 60, 32, 61, 62, 63, 64, 31, 31, 65, 33, 66, 39, 68, 38, 69, 70, 71, 72, 73, 74, 39, 40, 75, 76, 77, 78 }, order { single, single, single, single, single, single, single, single, 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, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 15, bottom 13, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 17, bottom 18, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 16, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 20, bottom 19, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 22, bottom 27, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 5, top 23, bottom 32, below 61, parity clockwise, type tetrahedral }, planar { left 19, ltop 16, lbottom 52, right 22, rtop 28, rbottom 23, parity opposite, type planar }, planar { left 32, ltop 27, lbottom 66, right 33, rtop 39, rbottom 68, parity same, type planar }, planar { left 38, ltop 35, lbottom 40, right 39, rtop 75, rbottom 33, 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, 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, 75, 76, 77, 78, 79, 80 }, conformers { { x { { -19675, 10, -4 }, { -9589, 10, -4 }, { 51672, 10, -4 }, { -54948, 10, -4 }, { 24731, 10, -4 }, { -17422, 10, -4 }, { -45698, 10, -4 }, { 46922, 10, -4 }, { -1286, 10, -4 }, { -5512, 10, -4 }, { 67835, 10, -4 }, { -17127, 10, -4 }, { -30368, 10, -4 }, { -30188, 10, -4 }, { -571, 10, -3 }, { 8071, 10, -4 }, { -39829, 10, -4 }, { -33803, 10, -4 }, { 18773, 10, -4 }, { 9445, 10, -4 }, { -35887, 10, -4 }, { 29601, 10, -4 }, { 38244, 10, -4 }, { -43146, 10, -4 }, { -23364, 10, -4 }, { -2574, 10, -3 }, { 37961, 10, -4 }, { 33727, 10, -4 }, { -181, 10, -2 }, { -38741, 10, -4 }, { -25507, 10, -4 }, { 43191, 10, -4 }, { 36706, 10, -4 }, { 54723, 10, -4 }, { 2119, 10, -4 }, { -65933, 10, -4 }, { 24895, 10, -4 }, { 15864, 10, -4 }, { 2316, 10, -3 }, { 19934, 10, -4 }, { -13768, 10, -4 }, { -38893, 10, -4 }, { -32537, 10, -4 }, { -20089, 10, -4 }, { -4475, 10, -4 }, { 9613, 10, -4 }, { -40236, 10, -4 }, { -49967, 10, -4 }, { -43973, 10, -4 }, { -33229, 10, -4 }, { -26924, 10, -4 }, { 17127, 10, -4 }, { 7259, 10, -4 }, { 2735, 10, -4 }, { 19635, 10, -4 }, { -3797, 10, -4 }, { 34479, 10, -4 }, { -26728, 10, -4 }, { -35744, 10, -4 }, { -19425, 10, -4 }, { 44615, 10, -4 }, { 32048, 10, -4 }, { 28351, 10, -4 }, { 44358, 10, -4 }, { -2231, 10, -3 }, { 53562, 10, -4 }, { -1425, 10, -4 }, { 42264, 10, -4 }, { -64942, 10, -4 }, { -67262, 10, -4 }, { -74968, 10, -4 }, { 14535, 10, -4 }, { 29623, 10, -4 }, { 29969, 10, -4 }, { 18751, 10, -4 }, { 21955, 10, -4 }, { 28837, 10, -4 }, { 11906, 10, -4 }, { 71854, 10, -4 }, { 73906, 10, -4 } }, y { { -42003, 10, -4 }, { -15384, 10, -4 }, { -9392, 10, -4 }, { 1993, 10, -4 }, { 3408, 10, -4 }, { 11949, 10, -4 }, { 22134, 10, -4 }, { -8789, 10, -4 }, { 42074, 10, -4 }, { 27652, 10, -4 }, { -14448, 10, -4 }, { -32479, 10, -4 }, { -25136, 10, -4 }, { -17082, 10, -4 }, { -22911, 10, -4 }, { -29729, 10, -4 }, { -4986, 10, -4 }, { -2618, 10, -3 }, { -18965, 10, -4 }, { -37495, 10, -4 }, { 5665, 10, -4 }, { -18024, 10, -4 }, { -5498, 10, -4 }, { 8602, 10, -4 }, { 13298, 10, -4 }, { -53741, 10, -4 }, { 2904, 10, -4 }, { -28409, 10, -4 }, { 22554, 10, -4 }, { 18941, 10, -4 }, { 25133, 10, -4 }, { 16938, 10, -4 }, { 27666, 10, -4 }, { -10691, 10, -4 }, { 36265, 10, -4 }, { 8655, 10, -4 }, { 5989, 10, -4 }, { 38662, 10, -4 }, { 2782, 10, -3 }, { 5304, 10, -3 }, { -3777, 10, -3 }, { -32002, 10, -4 }, { -18625, 10, -4 }, { -13351, 10, -4 }, { -15635, 10, -4 }, { -36736, 10, -4 }, { -308, 10, -4 }, { -8714, 10, -4 }, { -30127, 10, -4 }, { -20669, 10, -4 }, { -34664, 10, -4 }, { -10841, 10, -4 }, { -3123, 10, -3 }, { -46119, 10, -4 }, { -41366, 10, -4 }, { -7611, 10, -4 }, { 954, 10, -4 }, { -60888, 10, -4 }, { -51889, 10, -4 }, { -58341, 10, -4 }, { -1933, 10, -4 }, { -24753, 10, -4 }, { -37853, 10, -4 }, { -30798, 10, -4 }, { 31816, 10, -4 }, { 18433, 10, -4 }, { 24398, 10, -4 }, { 36993, 10, -4 }, { 9396, 10, -4 }, { 1865, 10, -3 }, { 2869, 10, -4 }, { 6396, 10, -4 }, { 15589, 10, -4 }, { -2089, 10, -4 }, { 18018, 10, -4 }, { 57128, 10, -4 }, { 54528, 10, -4 }, { 58932, 10, -4 }, { -15886, 10, -4 }, { -15903, 10, -4 } }, z { { -9764, 10, -4 }, { -15136, 10, -4 }, { -1355, 10, -4 }, { -7402, 10, -4 }, { 19883, 10, -4 }, { 19805, 10, -4 }, { -23831, 10, -4 }, { -23874, 10, -4 }, { -16782, 10, -4 }, { 1262, 10, -4 }, { -16174, 10, -4 }, { 547, 10, -4 }, { 3518, 10, -4 }, { 16702, 10, -4 }, { -3625, 10, -4 }, { -5891, 10, -4 }, { 16345, 10, -4 }, { 28507, 10, -4 }, { -5614, 10, -4 }, { -19004, 10, -4 }, { 6287, 10, -4 }, { 2372, 10, -4 }, { 1589, 10, -4 }, { -4606, 10, -4 }, { 9128, 10, -4 }, { -4576, 10, -4 }, { 14544, 10, -4 }, { 12452, 10, -4 }, { -1335, 10, -4 }, { -1424, 10, -3 }, { -12157, 10, -4 }, { 1231, 10, -3 }, { 7428, 10, -4 }, { -14604, 10, -4 }, { -6522, 10, -4 }, { -1501, 10, -4 }, { 33835, 10, -4 }, { -915, 10, -4 }, { 23, 10, -2 }, { 95, 10, -4 }, { 9561, 10, -4 }, { 3757, 10, -4 }, { -5023, 10, -4 }, { 18631, 10, -4 }, { 4488, 10, -4 }, { 2371, 10, -4 }, { 26273, 10, -4 }, { 14474, 10, -4 }, { 27523, 10, -4 }, { 37955, 10, -4 }, { 29205, 10, -4 }, { -12689, 10, -4 }, { -2772, 10, -3 }, { -19261, 10, -4 }, { -20183, 10, -4 }, { -15763, 10, -4 }, { -6466, 10, -4 }, { -12801, 10, -4 }, { -614, 10, -4 }, { 3093, 10, -4 }, { 21843, 10, -4 }, { 22627, 10, -4 }, { 11362, 10, -4 }, { 1137, 10, -3 }, { -20052, 10, -4 }, { 15295, 10, -4 }, { 10001, 10, -4 }, { 6979, 10, -4 }, { 9383, 10, -4 }, { -5785, 10, -4 }, { -365, 10, -3 }, { 37318, 10, -4 }, { 36108, 10, -4 }, { 39202, 10, -4 }, { 648, 10, -4 }, { -9857, 10, -4 }, { 6258, 10, -4 }, { 4662, 10, -4 }, { -25376, 10, -4 }, { -8178, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0440363300000001" }, { 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 { 1126078, 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 { 60912, 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 { "11513181 2 17911531105391660942", "12422481 6 18119550940545725891", "13402501 40 18339075986887448885", "1361 2 18339631283594433033", "13642711 20 17609463105132567893", "14117953 113 18411978027277864381", "14725015 67 17830437402478820201", "15001296 14 18049156966975920291", "15264996 74 17771320239966259175", "17977149 70 18341061774297681680", "20764821 26 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"OpenEye Scientific Software", release "2019.06.18" }, value fval { 4346, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 3, 2, 4, 5 } } } } }, 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 { "45", "1 -0.56", "10 -0.54", "11 -0.8", "12 0.28", "15 0.28", "16 0.14", "17 0.14", "19 -0.29", "2 -0.68", "21 -0.12", "22 -0.28", "23 0.42", "24 0.09", "25 0.54", "26 0.28", "27 0.42", "28 0.14", "29 0.12", "3 -0.43", "30 0.54", "31 -0.14", "32 -0.29", "33 -0.15", "34 0.78", "35 0.62", "36 0.28", "37 0.28", "38 -0.12", "39 -0.15", "4 -0.36", "40 0.14", "5 -0.56", "52 0.15", "56 0.4", "6 -0.57", "65 0.15", "66 0.15", "67 0.37", "68 0.15", "7 -0.57", "75 0.15", "79 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