PC-Compounds ::= { { id { id cid 70147088 }, 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 }, element { cl, cl, 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, 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, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 25, 25, 25, 26, 28, 28, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 29, 30, 14, 18, 19, 25, 27, 15, 16, 44, 21, 26, 24, 27, 50, 24, 26, 27, 28, 55, 12, 13, 14, 34, 15, 35, 36, 16, 37, 38, 17, 39, 40, 41, 42, 43, 45, 46, 47, 19, 20, 22, 21, 48, 23, 23, 49, 24, 52, 53, 54, 51, 29, 30, 31, 32, 33, 56, 33, 57, 58 }, order { single, single, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 11, bottom 17, below 39, parity any, 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 }, conformers { { x { { -57852, 10, -4 }, { -56911, 10, -4 }, { 39845, 10, -4 }, { 17906, 10, -4 }, { -40041, 10, -4 }, { 87169, 10, -4 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}, y { { 21978, 10, -4 }, { -13447, 10, -4 }, { 10564, 10, -4 }, { 27239, 10, -4 }, { -18606, 10, -4 }, { -9172, 10, -4 }, { -26732, 10, -4 }, { -3091, 10, -4 }, { -24059, 10, -4 }, { 3947, 10, -4 }, { 5271, 10, -4 }, { -521, 10, -4 }, { -2499, 10, -4 }, { 5101, 10, -4 }, { -1398, 10, -4 }, { -329, 10, -3 }, { 13089, 10, -4 }, { 5581, 10, -4 }, { 13951, 10, -4 }, { -8046, 10, -4 }, { -136, 10, -2 }, { 8668, 10, -4 }, { -5045, 10, -4 }, { -10957, 10, -4 }, { 35872, 10, -4 }, { -31247, 10, -4 }, { -7135, 10, -4 }, { 428, 10, -3 }, { 12276, 10, -4 }, { -34, 10, -2 }, { 12595, 10, -4 }, { -3082, 10, -4 }, { 4917, 10, -4 }, { 15674, 10, -4 }, { 574, 10, -3 }, { -1051, 10, -3 }, { -12666, 10, -4 }, { 2284, 10, -4 }, { -5293, 10, -4 }, { -6201, 10, -4 }, { 8663, 10, -4 }, { 6685, 10, -4 }, { -947, 10, -3 }, { -9378, 10, -4 }, { 23355, 10, -4 }, { 13867, 10, -4 }, { 8542, 10, -4 }, { -14518, 10, -4 }, { 15588, 10, -4 }, { 6775, 10, -4 }, { -41834, 10, -4 }, { 4611, 10, -3 }, { 33191, 10, -4 }, { 35405, 10, -4 }, { 12747, 10, -4 }, { 18773, 10, -4 }, { -9001, 10, -4 }, { 5166, 10, -4 } }, z { { 19165, 10, -4 }, { -22387, 10, -4 }, { 983, 10, -4 }, { -2927, 10, -4 }, { 328, 10, -3 }, { 4257, 10, -4 }, { 6715, 10, -4 }, { 1085, 10, -4 }, { 5304, 10, -4 }, { -1047, 10, -4 }, { -3554, 10, -4 }, { -13854, 10, -4 }, { 9627, 10, -4 }, { -8874, 10, -4 }, { -8148, 10, -4 }, { 14405, 10, -4 }, { -2173, 10, -3 }, { 1408, 10, -4 }, { -55, 10, -3 }, { 3837, 10, -4 }, { 4367, 10, -4 }, { -74, 10, -4 }, { 2374, 10, -4 }, { 2975, 10, -4 }, { 8429, 10, -4 }, { 7056, 10, -4 }, { 1313, 10, -4 }, { -165, 10, -3 }, { 7247, 10, -4 }, { -11134, 10, -4 }, { 6657, 10, -4 }, { -11723, 10, -4 }, { -2829, 10, -4 }, { -1433, 10, -4 }, { -22829, 10, -4 }, { -17004, 10, -4 }, { 8321, 10, -4 }, { 17427, 10, -4 }, { -11189, 10, -4 }, { -15517, 10, -4 }, { -6408, 10, -4 }, { 17181, 10, -4 }, { 2344, 10, -3 }, { 7786, 10, -4 }, { -20363, 10, -4 }, { -24766, 10, -4 }, { -30064, 10, -4 }, { 558, 10, -3 }, { -1668, 10, -4 }, { -776, 10, -4 }, { 8951, 10, -4 }, { 49, 10, -2 }, { 15045, 10, -4 }, { 13893, 10, -4 }, { 1952, 10, -4 }, { 13512, 10, -4 }, { -19053, 10, -4 }, { -3289, 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 "042E5C1000000001" }, { 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 { 1166562, 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 { 60983, 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 16370444458392389679", "10050765 1 18121500429931922258", "10165383 225 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{ -2, 10, -2 }, { 6, 10, -2 }, { -25, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 135962, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3566, 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, 156, 117, 30, 25, 157, 88, 155, 27, 81, 45, 142, 172, 145, 109, 125, 113, 100, 15, 97, 134, 95, 5, 99, 150, 170, 126, 87, 12, 107, 98, 47, 72, 132, 159, 122, 48, 120, 153, 119, 96, 9, 102, 93, 53, 86, 60, 160, 39, 147, 20, 78, 77, 151, 71, 90, 2, 70, 26, 55, 69, 161, 136, 32, 40, 104, 28, 139, 162, 144, 165, 143, 33, 75, 158, 43, 105, 118, 89, 163, 49, 121, 10, 112, 92, 148, 101, 128, 138, 129, 37, 108, 84, 141, 56, 82, 127, 52, 62, 111, 24, 140, 114, 91, 152, 106, 21, 17, 166, 46, 61, 19, 22, 94, 124, 13, 137, 73, 65, 29, 164, 44, 110, 80, 85, 83, 57, 64, 8, 169, 16, 146, 115, 168, 41, 135, 103, 167, 171, 123, 3, 36, 116, 51, 74, 14, 131, 59, 68, 18, 6, 79, 50, 154, 54, 63, 133, 11, 58, 130, 34, 38, 4, 31, 35, 23, 7, 66, 149, 67, 76, 42 } } } } }, 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 { "37", "1 -0.18", "10 -0.55", "14 0.28", "15 0.27", "16 0.27", "18 0.08", "19 0.08", "2 -0.18", "20 -0.15", "21 0.31", "22 -0.15", "24 0.43", "25 0.28", "26 0.47", "27 0.69", "28 0.12", "29 0.18", "3 -0.36", "30 0.18", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.36", "44 0.36", "48 0.15", "49 0.15", "5 -0.57", "50 0.37", "51 0.15", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "6 -0.9", "7 -0.62", "8 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