PC-Compounds ::= { { id { id cid 53465557 }, 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 }, element { s, 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, 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, 1, 1, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 2, 3, 4, 11, 7, 8, 18, 21, 45, 22, 23, 9, 27, 28, 10, 29, 30, 10, 31, 32, 33, 34, 12, 13, 14, 15, 17, 35, 20, 23, 19, 36, 18, 25, 26, 37, 19, 40, 38, 39, 41, 24, 44, 22, 42, 43, 24, 46, 47, 48, 49, 50, 51, 52, 53 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -20661, 10, -4 }, { -9977, 10, -4 }, { -30106, 10, -4 }, { -14171, 10, -4 }, { 39596, 10, -4 }, { 11283, 10, -4 }, { -3099, 10, -4 }, { -23692, 10, -4 }, { -7073, 10, -4 }, { -15552, 10, -4 }, { -29943, 10, -4 }, { -23727, 10, -4 }, { -43865, 10, -4 }, { -9284, 10, -4 }, { -31432, 10, -4 }, { 61655, 10, -4 }, { -51573, 10, -4 }, { 54017, 10, -4 }, { -45355, 10, -4 }, { -2141, 10, -4 }, { 32733, 10, -4 }, { 17886, 10, -4 }, { -2165, 10, -4 }, { 11706, 10, -4 }, { 58119, 10, -4 }, { 76824, 10, -4 }, { 6155, 10, -4 }, { -1686, 10, -4 }, { -32256, 10, -4 }, { -27208, 10, -4 }, { 1595, 10, -4 }, { -1311, 10, -3 }, { -21835, 10, -4 }, { -9142, 10, -4 }, { -49032, 10, -4 }, { -26768, 10, -4 }, { 5857, 10, -3 }, { 57164, 10, -4 }, { 56898, 10, -4 }, { -62413, 10, -4 }, { -51356, 10, -4 }, { 35511, 10, -4 }, { 35895, 10, -4 }, { -7208, 10, -4 }, { 36702, 10, -4 }, { -714, 10, -3 }, { 17361, 10, -4 }, { 47481, 10, -4 }, { 63706, 10, -4 }, { 60552, 10, -4 }, { 79544, 10, -4 }, { 81973, 10, -4 }, { 80559, 10, -4 } }, y { { -977, 10, -3 }, { -3205, 10, -4 }, { -18349, 10, -4 }, { -18081, 10, -4 }, { 6133, 10, -4 }, { 22744, 10, -4 }, { -27777, 10, -4 }, { -24156, 10, -4 }, { -40367, 10, -4 }, { -35046, 10, -4 }, { 2806, 10, -4 }, { 1324, 10, -3 }, { 2087, 10, -4 }, { 1431, 10, -3 }, { 22953, 10, -4 }, { -4797, 10, -4 }, { 118, 10, -2 }, { 7957, 10, -4 }, { 22234, 10, -4 }, { 8292, 10, -4 }, { 18262, 10, -4 }, { 16757, 10, -4 }, { 2136, 10, -3 }, { 9491, 10, -4 }, { -1614, 10, -3 }, { -274, 10, -3 }, { -23506, 10, -4 }, { -29883, 10, -4 }, { -28564, 10, -4 }, { -16762, 10, -4 }, { -46072, 10, -4 }, { -46878, 10, -4 }, { -42734, 10, -4 }, { -3072, 10, -3 }, { -5912, 10, -4 }, { 31162, 10, -4 }, { -779, 10, -3 }, { 10976, 10, -4 }, { 16038, 10, -4 }, { 11238, 10, -4 }, { 29794, 10, -4 }, { 26693, 10, -4 }, { 20926, 10, -4 }, { 269, 10, -3 }, { 3843, 10, -4 }, { 26318, 10, -4 }, { 484, 10, -3 }, { -18685, 10, -4 }, { -25222, 10, -4 }, { -13477, 10, -4 }, { 5187, 10, -4 }, { -11896, 10, -4 }, { 99, 10, -4 } }, z { { 13192, 10, -4 }, { 20509, 10, -4 }, { 20119, 10, -4 }, { -122, 10, -4 }, { 1047, 10, -4 }, { 6877, 10, -4 }, { 2352, 10, -4 }, { -9822, 10, -4 }, { -5237, 10, -4 }, { -16626, 10, -4 }, { 4932, 10, -4 }, { -1927, 10, -4 }, { 5402, 10, -4 }, { -2629, 10, -4 }, { -8318, 10, -4 }, { 4637, 10, -4 }, { -988, 10, -4 }, { 681, 10, -4 }, { -7848, 10, -4 }, { -1293, 10, -3 }, { -3423, 10, -4 }, { -3289, 10, -4 }, { 6942, 10, -4 }, { -13338, 10, -4 }, { -5018, 10, -4 }, { 4823, 10, -4 }, { -1654, 10, -4 }, { 12991, 10, -4 }, { -4611, 10, -4 }, { -17064, 10, -4 }, { -8682, 10, -4 }, { 1201, 10, -4 }, { -21204, 10, -4 }, { -24401, 10, -4 }, { 10618, 10, -4 }, { -13717, 10, -4 }, { 1474, 10, -3 }, { -9393, 10, -4 }, { 7525, 10, -4 }, { -632, 10, -4 }, { -12826, 10, -4 }, { 3036, 10, -4 }, { -13591, 10, -4 }, { -20748, 10, -4 }, { 10555, 10, -4 }, { 15229, 10, -4 }, { -21342, 10, -4 }, { -456, 10, -3 }, { -25, 10, -2 }, { -15363, 10, -4 }, { 1187, 10, -3 }, { 7915, 10, -4 }, { -5073, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032FD1D500000002" }, { 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 { 541644, 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 { 45688, 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 { "10483366 6 18269536386890642327", "107951 10 17676490510344956179", "11135609 149 16835408362119185519", "11524674 6 18343578521473817206", "11578080 2 17557421295433987769", "12156800 1 16412338058628662247", "12166972 35 12607392305035043410", "12422481 6 18121530022689628899", "12596602 18 13183017398473463820", "12633257 1 17700718377748358720", "12643181 29 18409727332188574254", "12715332 25 18411420630622165529", "13004483 165 17623000609836710071", "13402501 40 18338237059921722302", "13583140 156 17558261292263373496", "14028597 1 17702959015564631953", "14114207 22 18189887617786180462", "14659021 117 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Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 69, 77, 34, 19, 63, 47, 29, 76, 14, 4, 38, 5, 58, 66, 55, 80, 15, 68, 52, 7, 78, 70, 12, 3, 26, 10, 71, 43, 72, 44, 21, 67, 32, 11, 39, 1, 51, 73, 33, 41, 56, 30, 17, 54, 60, 50, 20, 42, 48, 65, 79, 49, 57, 53, 64, 37, 6, 24, 9, 45, 22, 62, 40, 35, 59, 25, 36, 18, 8, 46, 61, 75, 13, 16, 27, 74, 28, 23, 31 } } } } }, 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 { "27", "1 1.45", "11 -0.01", "13 -0.15", "15 -0.15", "17 -0.15", "18 0.27", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.41", "22 0.17", "23 0.16", "24 -0.15", "3 -0.65", "35 0.15", "36 0.15", "4 -0.85", "40 0.15", "41 0.15", "44 0.15", "45 0.36", "46 0.15", "47 0.15", "5 -0.9", "6 -0.62", "7 0.36", "8 0.36" } }, { 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 { 8, 10, 0 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "1 6 acceptor", "3 16 25 26 hydrophobe", "5 4 7 8 9 10 rings", "6 11 12 13 15 17 19 rings", "6 6 14 20 22 23 24 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }