PC-Compounds ::= { { id { id cid 60185311 }, 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 }, element { f, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 35 }, aid2 { 34, 19, 59, 21, 28, 35, 10, 14, 21, 15, 16, 20, 13, 18, 23, 9, 10, 11, 12, 13, 17, 36, 37, 15, 38, 39, 16, 40, 41, 14, 19, 42, 43, 44, 45, 46, 18, 22, 24, 47, 48, 26, 49, 50, 25, 27, 51, 52, 53, 54, 28, 55, 29, 56, 57, 30, 31, 28, 58, 60, 61, 62, 32, 63, 33, 64, 34, 65, 34, 66, 67, 68, 69 }, order { single, single, single, double, 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, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 19, bottom 13, 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, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -77698, 10, -4 }, { 35222, 10, -4 }, { -51, 10, -3 }, { 38922, 10, -4 }, { 14998, 10, -4 }, { -26217, 10, -4 }, { 37389, 10, -4 }, { 2976, 10, -4 }, { 16055, 10, -4 }, { 6008, 10, -4 }, { -3205, 10, -4 }, { -7209, 10, -4 }, { 27279, 10, -4 }, { 28604, 10, -4 }, { -17396, 10, -4 }, { -2135, 10, -3 }, { 19479, 10, -4 }, { 32916, 10, -4 }, { 37847, 10, -4 }, { -39897, 10, -4 }, { 10583, 10, -4 }, { 12534, 10, -4 }, { 50688, 10, -4 }, { 39733, 10, -4 }, { 20136, 10, -4 }, { -49999, 10, -4 }, { 19214, 10, -4 }, { 32634, 10, -4 }, { 13728, 10, -4 }, { -53878, 10, -4 }, { -55477, 10, -4 }, { -63237, 10, -4 }, { -64836, 10, -4 }, { -68716, 10, -4 }, { 52681, 10, -4 }, { -3238, 10, -4 }, { 1086, 10, -3 }, { -3697, 10, -4 }, { 3185, 10, -4 }, { -3783, 10, -4 }, { -7788, 10, -4 }, { 3269, 10, -3 }, { -21132, 10, -4 }, { -17242, 10, -4 }, { -21619, 10, -4 }, { -27617, 10, -4 }, { 36291, 10, -4 }, { 48363, 10, -4 }, { -41182, 10, -4 }, { -42344, 10, -4 }, { 2013, 10, -4 }, { 54295, 10, -4 }, { 50539, 10, -4 }, { 57216, 10, -4 }, { 50158, 10, -4 }, { 29307, 10, -4 }, { 22554, 10, -4 }, { 13765, 10, -4 }, { 41199, 10, -4 }, { 4568, 10, -4 }, { 20609, 10, -4 }, { 11184, 10, -4 }, { -49843, 10, -4 }, { -52524, 10, -4 }, { -66287, 10, -4 }, { -69099, 10, -4 }, { 54067, 10, -4 }, { 58833, 10, -4 }, { 56078, 10, -4 } }, y { { -20404, 10, -4 }, { 19346, 10, -4 }, { 43391, 10, -4 }, { -51096, 10, -4 }, { 26949, 10, -4 }, { 1944, 10, -4 }, { -2382, 10, -4 }, { 5598, 10, -4 }, { -1126, 10, -4 }, { 20686, 10, -4 }, { -767, 10, -4 }, { 4396, 10, -4 }, { 6237, 10, -4 }, { 21105, 10, -4 }, { 4235, 10, -4 }, { 8938, 10, -4 }, { -14938, 10, -4 }, { -15359, 10, -4 }, { 26464, 10, -4 }, { 6067, 10, -4 }, { 382, 10, -2 }, { -27199, 10, -4 }, { 1411, 10, -4 }, { -27308, 10, -4 }, { 4406, 10, -3 }, { -1007, 10, -4 }, { -39226, 10, -4 }, { -39262, 10, -4 }, { 55848, 10, -4 }, { 457, 10, -3 }, { -13136, 10, -4 }, { -1979, 10, -4 }, { -19686, 10, -4 }, { -14108, 10, -4 }, { -50465, 10, -4 }, { 26471, 10, -4 }, { 21691, 10, -4 }, { -11659, 10, -4 }, { 1129, 10, -4 }, { 1011, 10, -3 }, { -6059, 10, -4 }, { 23975, 10, -4 }, { -1326, 10, -4 }, { 14832, 10, -4 }, { 19818, 10, -4 }, { 6668, 10, -4 }, { 37162, 10, -4 }, { 24897, 10, -4 }, { 1696, 10, -3 }, { 3603, 10, -4 }, { -27504, 10, -4 }, { -5714, 10, -4 }, { 11271, 10, -4 }, { 1394, 10, -4 }, { -26797, 10, -4 }, { 47252, 10, -4 }, { 36491, 10, -4 }, { -48598, 10, -4 }, { 22856, 10, -4 }, { 5295, 10, -3 }, { 60085, 10, -4 }, { 63785, 10, -4 }, { 14095, 10, -4 }, { -17605, 10, -4 }, { 2378, 10, -4 }, { -29132, 10, -4 }, { -45206, 10, -4 }, { -4626, 10, -3 }, { -6076, 10, -3 } }, z { { -17835, 10, -4 }, { 22184, 10, -4 }, { -5024, 10, -4 }, { -6286, 10, -4 }, { 509, 10, -4 }, { 11368, 10, -4 }, { -3215, 10, -4 }, { 7274, 10, -4 }, { 332, 10, -3 }, { 10417, 10, -4 }, { 19976, 10, -4 }, { -4348, 10, -4 }, { -52, 10, -4 }, { -682, 10, -4 }, { 22874, 10, -4 }, { -58, 10, -3 }, { 1439, 10, -4 }, { -2447, 10, -4 }, { 1025, 10, -3 }, { 14497, 10, -4 }, { -6521, 10, -4 }, { 2443, 10, -4 }, { -754, 10, -3 }, { -5058, 10, -4 }, { -16619, 10, -4 }, { 586, 10, -3 }, { -155, 10, -4 }, { -3806, 10, -4 }, { -23528, 10, -4 }, { -6323, 10, -4 }, { 10036, 10, -4 }, { -14328, 10, -4 }, { 2033, 10, -4 }, { -10149, 10, -4 }, { -9985, 10, -4 }, { 11185, 10, -4 }, { 20193, 10, -4 }, { 19021, 10, -4 }, { 28699, 10, -4 }, { -13071, 10, -4 }, { -768, 10, -3 }, { -10385, 10, -4 }, { 31564, 10, -4 }, { 25707, 10, -4 }, { 769, 10, -4 }, { -9253, 10, -4 }, { 11988, 10, -4 }, { 7669, 10, -4 }, { 13821, 10, -4 }, { 24927, 10, -4 }, { 5104, 10, -4 }, { -14996, 10, -4 }, { -12202, 10, -4 }, { 1223, 10, -4 }, { -791, 10, -3 }, { -11572, 10, -4 }, { -24147, 10, -4 }, { 679, 10, -4 }, { 29001, 10, -4 }, { -28793, 10, -4 }, { -30916, 10, -4 }, { -16418, 10, -4 }, { -965, 10, -3 }, { 19493, 10, -4 }, { -23796, 10, -4 }, { 5278, 10, -4 }, { -19492, 10, -4 }, { -1956, 10, -4 }, { -11527, 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 "03965ADF00000001" }, { 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 { 943518, 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 { 61072, 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 { "10556698 54 17244943158043376797", "10622 236 18129658587510281027", "11093857 51 18193288605267831980", "11135609 149 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10, -2 }, { 14, 10, -1 }, { -27, 10, -2 }, { -1416, 10, -2 }, { 525, 10, -2 }, { -1249, 10, -2 }, { 451, 10, -2 }, { 89, 10, -2 }, { 123, 10, -2 }, { 3, 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 { 1476351, 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 { 376, 10, 0 } } } } }, 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, 18, 11, 6, 7, 12, 17, 15, 3, 13, 10, 14, 5, 8, 21, 4, 9, 16, 25, 22, 2, 24, 23, 20, 19 } } } } }, 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 { "39", "1 -0.19", "10 0.3", "13 -0.33", "14 0.48", "15 0.27", "16 0.27", "18 -0.15", "19 0.28", "2 -0.68", "20 0.41", "21 0.57", "22 -0.15", "23 0.26", "24 -0.15", "25 0.06", "26 -0.14", "27 -0.15", "28 0.08", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.19", "35 0.28", "4 -0.36", "5 -0.66", "51 0.15", "55 0.15", "58 0.15", "59 0.4", "6 -0.81", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 0.05", "8 0.18", "9 -0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 76, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 2 acceptor", "1 2 donor", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 cation", "5 7 9 13 17 18 rings", "6 17 18 22 24 27 28 rings", "6 26 30 31 32 33 34 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }