PC-Compounds ::= { { id { id cid 73707490 }, 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 }, element { o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 26, 72, 27, 73, 4, 5, 8, 11, 6, 9, 30, 7, 10, 31, 7, 32, 33, 34, 35, 12, 36, 37, 14, 15, 38, 13, 16, 39, 40, 41, 13, 42, 43, 44, 45, 17, 46, 47, 48, 49, 50, 19, 51, 18, 52, 53, 20, 54, 55, 21, 56, 24, 25, 57, 22, 23, 26, 58, 59, 27, 29, 60, 61, 62, 63, 64, 65, 28, 66, 28, 67, 68, 69, 70, 71 }, order { 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, single, single, 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 } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 5, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 6, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 7, bottom 10, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 14, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 1, top 28, bottom 22, below 66, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 2, top 28, bottom 23, below 67, parity counterclockwise, type tetrahedral }, planar { left 10, ltop 5, lbottom 13, right 16, rtop 19, rbottom 51, parity same, type planar }, planar { left 19, ltop 16, lbottom 56, right 21, rtop 22, rbottom 23, parity same, 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 }, conformers { { x { { 5434, 10, -3 }, { 56878, 10, -4 }, { -13427, 10, -4 }, { -24254, 10, -4 }, { -216, 10, -3 }, { -1639, 10, -3 }, { -1806, 10, -4 }, { -17501, 10, -4 }, { -36081, 10, -4 }, { 1032, 10, -3 }, { -9415, 10, -4 }, { -6356, 10, -4 }, { 7864, 10, -4 }, { -46408, 10, -4 }, { -42979, 10, -4 }, { 22771, 10, -4 }, { -51989, 10, -4 }, { -61765, 10, -4 }, { 25656, 10, -4 }, { -68275, 10, -4 }, { 3812, 10, -3 }, { 40784, 10, -4 }, { 50039, 10, -4 }, { -78286, 10, -4 }, { -57405, 10, -4 }, { 51235, 10, -4 }, { 6101, 10, -3 }, { 6399, 10, -3 }, { 51493, 10, -4 }, { -27872, 10, -4 }, { -5523, 10, -4 }, { -16847, 10, -4 }, { -205, 10, -2 }, { 892, 10, -4 }, { 406, 10, -3 }, { -26159, 10, -4 }, { -20364, 10, -4 }, { -32675, 10, -4 }, { -6818, 10, -4 }, { -774, 10, -4 }, { -17473, 10, -4 }, { -7823, 10, -4 }, { -7404, 10, -4 }, { 15014, 10, -4 }, { 9541, 10, -4 }, { -41812, 10, -4 }, { -54694, 10, -4 }, { -45108, 10, -4 }, { -52603, 10, -4 }, { -37287, 10, -4 }, { 30745, 10, -4 }, { -57109, 10, -4 }, { -43777, 10, -4 }, { 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-14603, 10, -4 }, { -12472, 10, -4 }, { -1779, 10, -4 }, { 25552, 10, -4 }, { 37892, 10, -4 }, { 13198, 10, -4 }, { 17228, 10, -4 }, { 31107, 10, -4 }, { 30718, 10, -4 }, { 42441, 10, -4 }, { 25719, 10, -4 }, { 32571, 10, -4 }, { 38237, 10, -4 }, { -9041, 10, -4 }, { 2786, 10, -4 }, { 22247, 10, -4 }, { 24788, 10, -4 }, { 32301, 10, -4 }, { 19132, 10, -4 }, { 2564, 10, -4 }, { -8917, 10, -4 }, { -25671, 10, -4 }, { -14301, 10, -4 }, { -83, 10, -2 }, { -14019, 10, -4 }, { -24737, 10, -4 }, { -17778, 10, -4 }, { -42368, 10, -4 }, { -36825, 10, -4 }, { -30356, 10, -4 }, { -34638, 10, -4 }, { -31534, 10, -4 }, { -18784, 10, -4 }, { -28813, 10, -4 }, { 1774, 10, -4 }, { -23429, 10, -4 }, { -16769, 10, -4 }, { 21292, 10, -4 }, { 20867, 10, -4 }, { -43095, 10, -4 }, { -10249, 10, -4 } }, z { { -8132, 10, -4 }, { 19839, 10, -4 }, { -2648, 10, -4 }, { -4874, 10, -4 }, { 331, 10, -3 }, { -10422, 10, -4 }, { -5949, 10, -4 }, { 7532, 10, -4 }, { -13625, 10, -4 }, { 6101, 10, -4 }, { -1601, 10, -3 }, { 17571, 10, -4 }, { 12021, 10, -4 }, { -1515, 10, -3 }, { -7846, 10, -4 }, { 3773, 10, -4 }, { -1773, 10, -4 }, { -3198, 10, -4 }, { -1838, 10, -4 }, { 9826, 10, -4 }, { -4171, 10, -4 }, { -9654, 10, -4 }, { -1244, 10, -4 }, { 738, 10, -3 }, { 19526, 10, -4 }, { -1426, 10, -4 }, { 6253, 10, -4 }, { 21, 10, -3 }, { -5383, 10, -4 }, { 5109, 10, -4 }, { 13121, 10, -4 }, { -21365, 10, -4 }, { -6569, 10, -4 }, { -648, 10, -4 }, { -15078, 10, -4 }, { 13484, 10, -4 }, { 239, 10, -3 }, { -23763, 10, -4 }, { -23761, 10, -4 }, { -14833, 10, -4 }, { -20034, 10, -4 }, { 21173, 10, -4 }, { 26387, 10, -4 }, { 20107, 10, -4 }, { 4318, 10, -4 }, { -20476, 10, -4 }, { -21485, 10, -4 }, { 284, 10, -3 }, { -12858, 10, -4 }, { -9637, 10, -4 }, { 6839, 10, -4 }, { 345, 10, -3 }, { 4606, 10, -4 }, { -8091, 10, -4 }, { -10073, 10, -4 }, { -3259, 10, -4 }, { 14493, 10, -4 }, { -10209, 10, -4 }, { -20047, 10, -4 }, { 2888, 10, -4 }, { 16754, 10, -4 }, { 606, 10, -4 }, { 14925, 10, -4 }, { 28478, 10, -4 }, { 22931, 10, -4 }, { 8396, 10, -4 }, { 6353, 10, -4 }, { 6562, 10, -4 }, { -9544, 10, -4 }, { -3162, 10, -4 }, { -11458, 10, -4 }, { -2787, 10, -4 }, { 24581, 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 "0464AFE200000002" }, { 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 { 996123, 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 { 50813, 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 { "10076449 9 18270409407085068380", "11646440 116 18131629006519466594", "117089 54 18340778043641195391", 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"2019.06.18" }, value fval { 1200741, 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 { 3372, 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 { 2, 8, 18, 16, 13, 1, 14, 15, 12, 7, 10, 11, 3, 17, 5, 9, 6, 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 { "19", "1 -0.68", "10 -0.28", "13 0.14", "16 -0.15", "19 -0.15", "2 -0.68", "21 -0.14", "22 0.14", "23 -0.14", "26 0.28", "27 0.42", "29 -0.3", "5 0.14", "51 0.15", "56 0.15", "70 0.15", "71 0.15", "72 0.4", "73 0.4" } }, { urn { label "Count", name "Effective Rotor", datatype 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