PC-Compounds ::= { { id { id cid 71162042 }, 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 }, element { 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, 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, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37 }, aid2 { 13, 43, 14, 44, 18, 19, 52, 22, 55, 21, 29, 63, 30, 15, 27, 28, 30, 60, 61, 13, 14, 15, 38, 13, 16, 17, 39, 40, 18, 19, 21, 41, 20, 25, 42, 18, 22, 23, 24, 26, 23, 24, 30, 29, 31, 32, 33, 45, 46, 47, 48, 49, 50, 51, 34, 35, 53, 36, 54, 34, 56, 57, 37, 58, 37, 59, 62 }, order { single, single, single, single, double, single, single, single, single, double, single, single, 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, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 13, top 14, bottom 15, below 38, parity any, type tetrahedral }, tetrahedral { center 12, above 13, top 17, bottom 16, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 11, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 11, bottom 18, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 9, top 11, bottom 21, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 12, top 25, bottom 20, below 42, parity counterclockwise, 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 }, conformers { { x { { -1984, 10, -4 }, { -27244, 10, -4 }, { -4975, 10, -4 }, { -2573, 10, -3 }, { 6939, 10, -4 }, { -40184, 10, -4 }, { 23979, 10, -4 }, { -5113, 10, -3 }, { -40297, 10, -4 }, { -29995, 10, -4 }, { -16675, 10, -4 }, { 8303, 10, -4 }, { -4435, 10, -4 }, { -19269, 10, -4 }, { -29264, 10, -4 }, { 20895, 10, -4 }, { 5295, 10, -4 }, { -6145, 10, -4 }, { -26464, 10, -4 }, { 25768, 10, -4 }, { -3442, 10, -3 }, { 11134, 10, -4 }, { -33025, 10, -4 }, { 21483, 10, -4 }, { 32126, 10, -4 }, { 35221, 10, -4 }, { -35892, 10, -4 }, { -51592, 10, -4 }, { 27275, 10, -4 }, { -39103, 10, -4 }, { 33242, 10, -4 }, { 41249, 10, -4 }, { 40626, 10, -4 }, { 36715, 10, -4 }, { 43482, 10, -4 }, { 51488, 10, -4 }, { 52605, 10, -4 }, { -13901, 10, -4 }, { 10132, 10, -4 }, { -6639, 10, -4 }, { -2653, 10, -3 }, { 18324, 10, -4 }, { 228, 10, -4 }, { -29724, 10, -4 }, { 38511, 10, -4 }, { -29395, 10, -4 }, { -30885, 10, -4 }, { -44492, 10, -4 }, { -4873, 10, -3 }, { -56757, 10, -4 }, { -5927, 10, -3 }, { -30709, 10, -4 }, { 26205, 10, -4 }, { 40558, 10, -4 }, { 182, 10, -4 }, { 47934, 10, -4 }, { 41075, 10, -4 }, { 44349, 10, -4 }, { 58565, 10, -4 }, { -20072, 10, -4 }, { -32939, 10, -4 }, { 60571, 10, -4 }, { 29057, 10, -4 } }, y { { -22326, 10, -4 }, { -9665, 10, -4 }, { 1725, 10, -4 }, { 19221, 10, -4 }, { 24801, 10, -4 }, { -3188, 10, -4 }, { 41372, 10, -4 }, { 22297, 10, -4 }, { -22909, 10, -4 }, { 31584, 10, -4 }, { -14475, 10, -4 }, { -8275, 10, -4 }, { -11161, 10, -4 }, { -381, 10, -3 }, { -16686, 10, -4 }, { -5921, 10, -4 }, { 296, 10, -3 }, { 294, 10, -4 }, { 8527, 10, -4 }, { 8511, 10, -4 }, { -3535, 10, -4 }, { 15029, 10, -4 }, { 8963, 10, -4 }, { 18365, 10, -4 }, { -15406, 10, -4 }, { 1181, 10, -3 }, { -35404, 10, -4 }, { -25285, 10, -4 }, { 31164, 10, -4 }, { 21465, 10, -4 }, { -27989, 10, -4 }, { -11465, 10, -4 }, { 24599, 10, -4 }, { 34247, 10, -4 }, { -36634, 10, -4 }, { -20108, 10, -4 }, { -32693, 10, -4 }, { -23876, 10, -4 }, { -17263, 10, -4 }, { -2585, 10, -4 }, { -2295, 10, -3 }, { -8536, 10, -4 }, { -29971, 10, -4 }, { -2675, 10, -4 }, { 4286, 10, -4 }, { -33867, 10, -4 }, { -42048, 10, -4 }, { -40883, 10, -4 }, { -3068, 10, -3 }, { -16027, 10, -4 }, { -31275, 10, -4 }, { 267, 10, -2 }, { -31191, 10, -4 }, { -1831, 10, -4 }, { 21299, 10, -4 }, { 26975, 10, -4 }, { 44184, 10, -4 }, { -46433, 10, -4 }, { -17062, 10, -4 }, { 30441, 10, -4 }, { 40711, 10, -4 }, { -39426, 10, -4 }, { 49343, 10, -4 } }, z { { 15786, 10, -4 }, { -23161, 10, -4 }, { -31788, 10, -4 }, { -16462, 10, -4 }, { -19443, 10, -4 }, { 23161, 10, -4 }, { -8213, 10, -4 }, { 11181, 10, -4 }, { -564, 10, -4 }, { 10719, 10, -4 }, { -1929, 10, -4 }, { -1093, 10, -4 }, { 7175, 10, -4 }, { -12838, 10, -4 }, { 6731, 10, -4 }, { 7809, 10, -4 }, { -10496, 10, -4 }, { -19643, 10, -4 }, { -7681, 10, -4 }, { 8564, 10, -4 }, { 12278, 10, -4 }, { -106, 10, -2 }, { 4103, 10, -4 }, { -576, 10, -4 }, { 3561, 10, -4 }, { 18498, 10, -4 }, { -672, 10, -3 }, { 8392, 10, -4 }, { 287, 10, -4 }, { 8999, 10, -4 }, { 9473, 10, -4 }, { -6227, 10, -4 }, { 19288, 10, -4 }, { 10119, 10, -4 }, { 5599, 10, -4 }, { -10102, 10, -4 }, { -4189, 10, -4 }, { -6847, 10, -4 }, { -7182, 10, -4 }, { 13645, 10, -4 }, { 15334, 10, -4 }, { 18176, 10, -4 }, { 102, 10, -2 }, { -29455, 10, -4 }, { 25634, 10, -4 }, { -15372, 10, -4 }, { 422, 10, -4 }, { -10776, 10, -4 }, { 17496, 10, -4 }, { 11102, 10, -4 }, { 3336, 10, -4 }, { -12773, 10, -4 }, { 17107, 10, -4 }, { -11185, 10, -4 }, { -25455, 10, -4 }, { 26957, 10, -4 }, { 10772, 10, -4 }, { 102, 10, -2 }, { -17757, 10, -4 }, { 8885, 10, -4 }, { 14034, 10, -4 }, { -7214, 10, -4 }, { -5928, 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 "043DD8BA00000001" }, { 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 { 1246382, 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 { 86422, 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 { "10006869 2 18202008763594598993", "10928967 22 17749944471160419034", "11421498 54 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{ 3672, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 5, 3, 2, 4 } } } } }, 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 { "51", "1 -0.68", "10 -0.8", "12 0.14", "13 0.28", "14 0.48", "15 0.33", "16 0.29", "17 -0.12", "18 0.49", "19 -0.06", "2 -0.68", "20 -0.14", "21 0.49", "22 0.05", "23 0.03", "24 0.03", "25 -0.14", "26 -0.15", "27 0.27", "28 0.27", "29 0.08", "3 -0.57", "30 0.62", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.53", "43 0.4", "44 0.4", "45 0.15", "5 -0.53", "52 0.45", "53 0.15", "54 0.15", "55 0.45", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.37", "61 0.37", "62 0.15", "63 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