PC-Compounds ::= { { id { id cid 54679655 }, 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 { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 16, 47, 13, 21, 8, 11, 13, 21, 23, 46, 23, 28, 8, 9, 29, 30, 31, 32, 10, 33, 34, 14, 35, 36, 12, 17, 16, 18, 15, 19, 37, 38, 16, 21, 20, 39, 22, 40, 41, 42, 43, 22, 44, 45, 24, 25, 26, 27, 48, 49, 50, 51, 28, 52, 53 }, order { single, single, 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, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 { { 3743, 10, -4 }, { -1151, 10, -4 }, { -18613, 10, -4 }, { 20176, 10, -4 }, { -21225, 10, -4 }, { -42946, 10, -4 }, { 29826, 10, -4 }, { 2628, 10, -3 }, { 17616, 10, -4 }, { 21619, 10, -4 }, { 28567, 10, -4 }, { 22775, 10, -4 }, { 6352, 10, -4 }, { 9828, 10, -4 }, { 364, 10, -4 }, { 8194, 10, -4 }, { 42512, 10, -4 }, { 31069, 10, -4 }, { 13855, 10, -4 }, { 50584, 10, -4 }, { -14243, 10, -4 }, { 44864, 10, -4 }, { -35283, 10, -4 }, { -40342, 10, -4 }, { -54156, 10, -4 }, { -31568, 10, -4 }, { -62372, 10, -4 }, { -56327, 10, -4 }, { 34323, 10, -4 }, { 37371, 10, -4 }, { 34991, 10, -4 }, { 19279, 10, -4 }, { 10264, 10, -4 }, { 12758, 10, -4 }, { 26412, 10, -4 }, { 29114, 10, -4 }, { 4757, 10, -4 }, { 2515, 10, -4 }, { 47621, 10, -4 }, { 27128, 10, -4 }, { 20851, 10, -4 }, { 18655, 10, -4 }, { 5049, 10, -4 }, { 61329, 10, -4 }, { 51106, 10, -4 }, { -15687, 10, -4 }, { 776, 10, -3 }, { -58675, 10, -4 }, { -25141, 10, -4 }, { -25376, 10, -4 }, { -37426, 10, -4 }, { -73166, 10, -4 }, { -62289, 10, -4 } }, y { { -3071, 10, -3 }, { 2927, 10, -4 }, { -27055, 10, -4 }, { -1675, 10, -4 }, { -4525, 10, -4 }, { -13687, 10, -4 }, { 21198, 10, -4 }, { 8359, 10, -4 }, { 27766, 10, -4 }, { 40272, 10, -4 }, { -9302, 10, -4 }, { -18933, 10, -4 }, { -3486, 10, -4 }, { 47075, 10, -4 }, { -13853, 10, -4 }, { -21038, 10, -4 }, { -7404, 10, -4 }, { -26433, 10, -4 }, { 59092, 10, -4 }, { -14918, 10, -4 }, { -16012, 10, -4 }, { -24436, 10, -4 }, { -2935, 10, -4 }, { 9466, 10, -4 }, { 10928, 10, -4 }, { 21113, 10, -4 }, { 95, 10, -4 }, { -11887, 10, -4 }, { 28231, 10, -4 }, { 19359, 10, -4 }, { 4102, 10, -4 }, { 10877, 10, -4 }, { 30423, 10, -4 }, { 20799, 10, -4 }, { 47452, 10, -4 }, { 37537, 10, -4 }, { 39813, 10, -4 }, { 50271, 10, -4 }, { -237, 10, -4 }, { -34132, 10, -4 }, { 56166, 10, -4 }, { 66742, 10, -4 }, { 63552, 10, -4 }, { -13343, 10, -4 }, { -30346, 10, -4 }, { 369, 10, -3 }, { -29049, 10, -4 }, { 20426, 10, -4 }, { 18939, 10, -4 }, { 23721, 10, -4 }, { 30016, 10, -4 }, { 1001, 10, -4 }, { -20638, 10, -4 } }, z { { 14022, 10, -4 }, { -19454, 10, -4 }, { -6387, 10, -4 }, { -11606, 10, -4 }, { -47, 10, -4 }, { -2276, 10, -4 }, { -12875, 10, -4 }, { -20314, 10, -4 }, { -6348, 10, -4 }, { 1521, 10, -4 }, { -2912, 10, -4 }, { 5495, 10, -4 }, { -12061, 10, -4 }, { 8508, 10, -4 }, { -3011, 10, -4 }, { 5246, 10, -4 }, { -2555, 10, -4 }, { 14059, 10, -4 }, { 16915, 10, -4 }, { 5988, 10, -4 }, { -3373, 10, -4 }, { 143, 10, -2 }, { 627, 10, -4 }, { 4175, 10, -4 }, { 4786, 10, -4 }, { 7283, 10, -4 }, { 187, 10, -3 }, { -1577, 10, -4 }, { -19992, 10, -4 }, { -5163, 10, -4 }, { -25419, 10, -4 }, { -28375, 10, -4 }, { -14035, 10, -4 }, { 571, 10, -4 }, { -5248, 10, -4 }, { 9055, 10, -4 }, { 14974, 10, -4 }, { 989, 10, -4 }, { -8897, 10, -4 }, { 20639, 10, -4 }, { 24807, 10, -4 }, { 1073, 10, -3 }, { 21642, 10, -4 }, { 6095, 10, -4 }, { 20936, 10, -4 }, { 2221, 10, -4 }, { 22715, 10, -4 }, { 7509, 10, -4 }, { 15879, 10, -4 }, { -1366, 10, -4 }, { 983, 10, -3 }, { 228, 10, -3 }, { -3943, 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 "0342586700000002" }, { 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 { 770662, 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 { 50772, 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 { "10439779 11 18342172314779833040", "10554248 39 9366804931882058787", "1100329 8 18408323310746168362", "11456790 92 18115878408595798249", "12107183 9 17254550505341329499", "12156800 1 12173333825776603720", "12166972 35 18261394412179432819", "12236239 1 18335420141070108695", "12788726 201 18266195945947719764", "13140716 1 18041002881254723474", "13533116 47 18187087282403637239", "13583140 156 18190195648703398643", "13878862 14 18116131390468849445", "14178342 30 17464541180095531950", "14466204 15 18265051336519685833", "14739800 52 18199181965742958152", "14849402 71 18262523701185237364", "14955137 171 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17544749492247239208" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54368, 10, -2 }, { 1112, 10, -2 }, { 578, 10, -2 }, { 147, 10, -2 }, { 1528, 10, -2 }, { 1139, 10, -2 }, { 24, 10, -2 }, { -436, 10, -2 }, { -182, 10, -2 }, { -542, 10, -2 }, { -353, 10, -2 }, { -143, 10, -2 }, { 41, 10, -2 }, { -177, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1156896, 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 { 3003, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 38, 62, 33, 44, 65, 15, 85, 51, 66, 16, 75, 80, 56, 79, 67, 82, 81, 27, 25, 18, 21, 17, 42, 60, 61, 48, 41, 30, 53, 6, 71, 76, 54, 74, 73, 22, 45, 49, 34, 40, 70, 68, 46, 14, 19, 47, 36, 7, 24, 55, 72, 83, 84, 37, 43, 26, 78, 64, 31, 20, 86, 13, 50, 58, 39, 77, 29, 8, 9, 69, 11, 35, 57, 59, 63, 10, 12, 4, 32, 28, 23, 1, 3, 52, 5 } } } } }, 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 { "32", "1 -0.53", "11 0.12", "12 0.03", "13 0.62", "15 0.03", "16 0.05", "17 -0.15", "18 -0.15", "2 -0.57", "20 -0.15", "21 0.62", "22 -0.15", "23 0.43", "24 -0.14", "25 -0.15", "26 0.14", "27 -0.15", "28 0.16", "3 -0.57", "39 0.15", "4 -0.48", "40 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.45", "48 0.15", "5 -0.55", "52 0.15", "53 0.15", "6 -0.62", "8 0.3" } }, { 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 { "10", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "4 7 9 10 14 hydrophobe", "6 11 12 17 18 20 22 rings", "6 4 11 12 13 15 16 rings", "6 6 23 24 25 27 28 rings" } } }, count { heavy-atom 28, 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 11 } } }