PC-Compounds ::= { { id { id cid 60192440 }, 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 }, element { o, o, o, o, n, n, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 23, 59, 24, 29, 33, 9, 31, 11, 16, 17, 12, 13, 24, 18, 22, 26, 24, 30, 57, 32, 11, 12, 13, 14, 36, 37, 38, 39, 40, 41, 18, 21, 17, 19, 20, 42, 18, 23, 43, 44, 45, 20, 46, 47, 48, 49, 22, 25, 27, 50, 51, 28, 52, 53, 54, 55, 29, 56, 29, 58, 31, 32, 34, 35, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 5, top 18, bottom 23, 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, 68 }, conformers { { x { { -50611, 10, -4 }, { 30884, 10, -4 }, { -12289, 10, -4 }, { 71001, 10, -4 }, { -26443, 10, -4 }, { 15325, 10, -4 }, { -324, 10, -2 }, { 37249, 10, -4 }, { 73405, 10, -4 }, { -4501, 10, -4 }, { -12416, 10, -4 }, { 9193, 10, -4 }, { 3144, 10, -4 }, { -13374, 10, -4 }, { -40903, 10, -4 }, { -34541, 10, -4 }, { -27329, 10, -4 }, { -26923, 10, -4 }, { -50062, 10, -4 }, { -43848, 10, -4 }, { -10292, 10, -4 }, { -22494, 10, -4 }, { -39027, 10, -4 }, { 28214, 10, -4 }, { 1399, 10, -4 }, { -46483, 10, -4 }, { -23484, 10, -4 }, { 528, 10, -4 }, { -11731, 10, -4 }, { 51145, 10, -4 }, { 57712, 10, -4 }, { 61399, 10, -4 }, { -25132, 10, -4 }, { 53443, 10, -4 }, { 60242, 10, -4 }, { -12621, 10, -4 }, { -7157, 10, -4 }, { 10996, 10, -4 }, { 12248, 10, -4 }, { 3177, 10, -4 }, { 1018, 10, -4 }, { -45198, 10, -4 }, { -43623, 10, -4 }, { -20302, 10, -4 }, { -24448, 10, -4 }, { -60642, 10, -4 }, { -46535, 10, -4 }, { -36099, 10, -4 }, { -50268, 10, -4 }, { -41781, 10, -4 }, { -31347, 10, -4 }, { 11087, 10, -4 }, { -48942, 10, -4 }, { -52541, 10, -4 }, { -48519, 10, -4 }, { -33234, 10, -4 }, { 34225, 10, -4 }, { 9589, 10, -4 }, { -53391, 10, -4 }, { -29402, 10, -4 }, { -319, 10, -2 }, { -23719, 10, -4 }, { 52579, 10, -4 }, { 60776, 10, -4 }, { 43906, 10, -4 }, { 55356, 10, -4 }, { 70028, 10, -4 }, { 54277, 10, -4 } }, y { { 5452, 10, -4 }, { 12116, 10, -4 }, { -54962, 10, -4 }, { -1237, 10, -4 }, { 25363, 10, -4 }, { 11831, 10, -4 }, { -11648, 10, -4 }, { 674, 10, -3 }, { 2956, 10, -4 }, { 12385, 10, -4 }, { 24309, 10, -4 }, { 10474, 10, -4 }, { 15396, 10, -4 }, { -411, 10, -4 }, { 34621, 10, -4 }, { 1326, 10, -3 }, { 29319, 10, -4 }, { 782, 10, -4 }, { 26449, 10, -4 }, { 38988, 10, -4 }, { -13921, 10, -4 }, { -20809, 10, -4 }, { 13434, 10, -4 }, { 10342, 10, -4 }, { -21201, 10, -4 }, { -14999, 10, -4 }, { -34573, 10, -4 }, { -34968, 10, -4 }, { -41537, 10, -4 }, { 4398, 10, -4 }, { -333, 10, -4 }, { 6271, 10, -4 }, { -61118, 10, -4 }, { -4427, 10, -4 }, { 11258, 10, -4 }, { 2333, 10, -3 }, { 33767, 10, -4 }, { 797, 10, -4 }, { 18456, 10, -4 }, { 25824, 10, -4 }, { 8877, 10, -4 }, { 40716, 10, -4 }, { 13438, 10, -4 }, { 37547, 10, -4 }, { 21186, 10, -4 }, { 26642, 10, -4 }, { 16989, 10, -4 }, { 37935, 10, -4 }, { 47602, 10, -4 }, { 23573, 10, -4 }, { 9629, 10, -4 }, { -16335, 10, -4 }, { -18947, 10, -4 }, { -6251, 10, -4 }, { -22518, 10, -4 }, { -39232, 10, -4 }, { 8165, 10, -4 }, { -40525, 10, -4 }, { 5657, 10, -4 }, { -60419, 10, -4 }, { -57228, 10, -4 }, { -71769, 10, -4 }, { 4231, 10, -4 }, { -11229, 10, -4 }, { -9781, 10, -4 }, { 21056, 10, -4 }, { 12338, 10, -4 }, { 4369, 10, -4 } }, z { { 24537, 10, -4 }, { -18186, 10, -4 }, { -625, 10, -3 }, { -6037, 10, -4 }, { 5849, 10, -4 }, { -1562, 10, -4 }, { 4251, 10, -4 }, { 3676, 10, -4 }, { 6992, 10, -4 }, { 4558, 10, -4 }, { 10524, 10, -4 }, { 11504, 10, -4 }, { -8579, 10, -4 }, { 3821, 10, -4 }, { -11502, 10, -4 }, { 8781, 10, -4 }, { -8197, 10, -4 }, { 5722, 10, -4 }, { -20136, 10, -4 }, { -25552, 10, -4 }, { 923, 10, -4 }, { 1327, 10, -4 }, { 2344, 10, -3 }, { -6302, 10, -4 }, { -2099, 10, -4 }, { 4417, 10, -4 }, { -1037, 10, -4 }, { -4484, 10, -4 }, { -394, 10, -3 }, { 2396, 10, -4 }, { -8656, 10, -4 }, { 11826, 10, -4 }, { -5551, 10, -4 }, { -22108, 10, -4 }, { 25635, 10, -4 }, { 21463, 10, -4 }, { 8673, 10, -4 }, { 1626, 10, -3 }, { 18349, 10, -4 }, { -1189, 10, -3 }, { -17103, 10, -4 }, { -3631, 10, -4 }, { 2679, 10, -4 }, { -10039, 10, -4 }, { -14969, 10, -4 }, { -17819, 10, -4 }, { -24056, 10, -4 }, { -33046, 10, -4 }, { -26926, 10, -4 }, { 26554, 10, -4 }, { 30266, 10, -4 }, { -2609, 10, -4 }, { 143, 10, -2 }, { 2037, 10, -4 }, { -3253, 10, -4 }, { -453, 10, -4 }, { 13273, 10, -4 }, { -6779, 10, -4 }, { 33851, 10, -4 }, { 4512, 10, -4 }, { -13235, 10, -4 }, { -7665, 10, -4 }, { -28735, 10, -4 }, { -26578, 10, -4 }, { -21843, 10, -4 }, { 25788, 10, -4 }, { 3043, 10, -3 }, { 31702, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039676B800000001" }, { 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 { 982672, 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 { 66151, 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 { "10290309 65 18339369539265496142", "10305334 12 16951123946143004449", "105312 117 18188485761967075813", "11578080 2 17679876916386173101", "12422481 6 17823134528225809796", 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"6669772 16 18196088846650399271", "6691757 9 18342732997422317624", "70251023 43 17112695350542365267", "9961470 85 18268981004632990778", "9981440 41 18264485096943374849" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6719, 10, -1 }, { 1428, 10, -2 }, { 618, 10, -2 }, { 199, 10, -2 }, { 2979, 10, -2 }, { 1083, 10, -2 }, { -15, 10, -2 }, { -842, 10, -2 }, { -67, 10, -2 }, { -1095, 10, -2 }, { 305, 10, -2 }, { -35, 10, -2 }, { -183, 10, -2 }, { 234, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1462753, 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 { 3701, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 55, 14, 45, 43, 50, 33, 20, 56, 36, 26, 58, 16, 29, 31, 28, 42, 32, 6, 17, 53, 57, 9, 51, 23, 8, 52, 40, 48, 18, 25, 38, 12, 13, 61, 41, 21, 39, 2, 22, 60, 11, 27, 5, 47, 34, 54, 30, 4, 15, 3, 10, 37, 24, 19, 46, 35, 7, 59, 44, 49 } } } } }, 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 { "44", "1 -0.68", "10 0.16", "11 0.27", "12 0.22", "13 0.22", "14 -0.16", "15 -0.19", "16 0.45", "17 0.37", "18 -0.33", "19 -0.2", "2 -0.57", "20 -0.2", "22 -0.15", "23 0.28", "24 0.69", "25 -0.15", "26 0.26", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.06", "31 -0.04", "32 0.11", "33 0.28", "34 0.18", "35 0.18", "4 -0.02", "42 0.1", "46 0.1", "47 0.1", "48 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