PC-Compounds ::= { { id { id cid 60414695 }, 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 }, element { o, o, o, n, n, n, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 13, 17, 22, 16, 7, 8, 9, 10, 13, 38, 14, 16, 41, 10, 24, 25, 11, 26, 27, 12, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 14, 39, 40, 16, 17, 18, 19, 20, 42, 21, 43, 21, 44, 45, 23, 46, 47, 48, 49, 50 }, order { double, 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, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 7093, 10, -4 }, { -28255, 10, -4 }, { -137, 10, -2 }, { 52543, 10, -4 }, { 21437, 10, -4 }, { -14484, 10, -4 }, { 4032, 10, -3 }, { 61356, 10, -4 }, { 49436, 10, -4 }, { 3374, 10, -3 }, { 54835, 10, -4 }, { 62058, 10, -4 }, { 907, 10, -3 }, { -1897, 10, -4 }, { -32539, 10, -4 }, { -19462, 10, -4 }, { -36388, 10, -4 }, { -41018, 10, -4 }, { -48717, 10, -4 }, { -53349, 10, -4 }, { -57198, 10, -4 }, { -29154, 10, -4 }, { -15728, 10, -4 }, { 42531, 10, -4 }, { 33157, 10, -4 }, { 71134, 10, -4 }, { 63637, 10, -4 }, { 43488, 10, -4 }, { 43396, 10, -4 }, { 31351, 10, -4 }, { 40311, 10, -4 }, { 45268, 10, -4 }, { 53526, 10, -4 }, { 61432, 10, -4 }, { 68489, 10, -4 }, { 67873, 10, -4 }, { 59366, 10, -4 }, { 2202, 10, -3 }, { -2516, 10, -4 }, { 286, 10, -4 }, { -19883, 10, -4 }, { -38229, 10, -4 }, { -52264, 10, -4 }, { -59965, 10, -4 }, { -66831, 10, -4 }, { -36766, 10, -4 }, { -31645, 10, -4 }, { -16152, 10, -4 }, { -8023, 10, -4 }, { -12574, 10, -4 } }, y { { -6614, 10, -4 }, { -14363, 10, -4 }, { 22513, 10, -4 }, { -6, 10, -4 }, { 2463, 10, -4 }, { 5203, 10, -4 }, { 6023, 10, -4 }, { 10222, 10, -4 }, { -10165, 10, -4 }, { -3212, 10, -4 }, { 17135, 10, -4 }, { -17004, 10, -4 }, { 264, 10, -4 }, { 7913, 10, -4 }, { 857, 10, -3 }, { 12839, 10, -4 }, { -4834, 10, -4 }, { 18175, 10, -4 }, { -8635, 10, -4 }, { 14375, 10, -4 }, { 969, 10, -4 }, { -27488, 10, -4 }, { -34344, 10, -4 }, { 15458, 10, -4 }, { 8455, 10, -4 }, { 6154, 10, -4 }, { 17703, 10, -4 }, { -6449, 10, -4 }, { -18082, 10, -4 }, { -13016, 10, -4 }, { -4778, 10, -4 }, { 2186, 10, -3 }, { 10593, 10, -4 }, { 25233, 10, -4 }, { -20168, 10, -4 }, { -1069, 10, -3 }, { -26009, 10, -4 }, { 8472, 10, -4 }, { 4616, 10, -4 }, { 18633, 10, -4 }, { -2615, 10, -4 }, { 28678, 10, -4 }, { -18895, 10, -4 }, { 21856, 10, -4 }, { -1973, 10, -4 }, { -33165, 10, -4 }, { -27301, 10, -4 }, { -44586, 10, -4 }, { -28861, 10, -4 }, { -34595, 10, -4 } }, z { { -3589, 10, -4 }, { -3823, 10, -4 }, { 1051, 10, -4 }, { 874, 10, -4 }, { -19462, 10, -4 }, { -14379, 10, -4 }, { -4282, 10, -4 }, { 6539, 10, -4 }, { 10951, 10, -4 }, { -14428, 10, -4 }, { 18393, 10, -4 }, { 15926, 10, -4 }, { -13573, 10, -4 }, { -20672, 10, -4 }, { 1754, 10, -4 }, { -3854, 10, -4 }, { 1543, 10, -4 }, { 7268, 10, -4 }, { 6846, 10, -4 }, { 12572, 10, -4 }, { 12361, 10, -4 }, { 1683, 10, -4 }, { 302, 10, -4 }, { -946, 10, -3 }, { 3674, 10, -4 }, { 9326, 10, -4 }, { -1166, 10, -4 }, { 1937, 10, -3 }, { 638, 10, -3 }, { -10207, 10, -4 }, { -23057, 10, -4 }, { 16003, 10, -4 }, { 27055, 10, -4 }, { 21744, 10, -4 }, { 7641, 10, -4 }, { 22712, 10, -4 }, { 21563, 10, -4 }, { -27634, 10, -4 }, { -31086, 10, -4 }, { -20321, 10, -4 }, { -17955, 10, -4 }, { 7478, 10, -4 }, { 6618, 10, -4 }, { 16839, 10, -4 }, { 16424, 10, -4 }, { -3781, 10, -4 }, { 12367, 10, -4 }, { 4115, 10, -4 }, { 5817, 10, -4 }, { -10181, 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 "0399DAE700000003" }, { 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 { 514049, 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 { 35522, 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 18060421330448196552", "10319926 262 18271250409136969998", "11045977 3 18131075939259510300", "12422481 6 18040714719203661626", "12523318 42 18411983606619554371", "12596602 18 18335136480160474448", "12616971 3 17458631150276602662", "12633257 1 18412831304008771696", "13551218 46 17748829583417438155", "13668630 136 15285363907576990472", "13994607 96 13038909962613045791", "1420 369 16660364766556737044", "14251764 75 17129849776777889336", "14341114 176 18410573977284462880", "14840074 17 17676204667265465186", "14844126 61 18266743670000048891", "14950920 106 18338784634087591400", "14951699 99 18199470038332806264", "15003188 33 9295017894712806808", "15348495 7 18201999949989333370", "15537594 2 17603313656709996046", "16120349 306 18333447625520206507", "16994733 274 16199881545050685067", "17349148 13 16660650643811557460", "1813 80 16805615732864230670", "193927 3 15646775565860254236", "20554085 129 18129376004642439785", "20645477 70 14996291327404617436", "21033648 29 17274816978900559822", "229767 44 18261109681776650946", "23198884 109 11095885968859025372", "23366157 5 17755878754817586693", "23559900 14 18127716892581735518", "2838139 119 13542469739340599130", "312425 54 18408317796546081506", "3459 110 17702096074545124350", "351380 3 16950283996932108712", "3680242 22 18408895013937793832", "3882209 13 17194585821117160831", "5104073 3 18339087084908966296", "5364581 5 17985261017829244928", "7064713 232 18408609132171662959", "960060 61 8070024480857761660" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44078, 10, -2 }, { 1614, 10, -2 }, { 259, 10, -2 }, { 175, 10, -2 }, { 157, 10, -1 }, { 198, 10, -2 }, { 39, 10, -2 }, { -167, 10, -2 }, { -1063, 10, -2 }, { -17, 10, -1 }, { -69, 10, -2 }, { 154, 10, -2 }, { -38, 10, -2 }, { -55, 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 { 882528, 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 { 26, 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 { 3, 93, 119, 138, 91, 61, 68, 29, 87, 38, 137, 89, 46, 56, 132, 69, 28, 113, 142, 99, 8, 34, 100, 123, 73, 141, 75, 50, 97, 115, 19, 53, 16, 118, 54, 47, 79, 71, 130, 30, 125, 13, 80, 78, 42, 70, 22, 82, 111, 57, 43, 86, 65, 112, 60, 51, 12, 18, 134, 109, 41, 81, 116, 105, 35, 88, 55, 84, 102, 135, 131, 37, 49, 25, 122, 64, 44, 133, 117, 23, 66, 31, 77, 40, 76, 140, 120, 121, 106, 74, 72, 5, 95, 124, 36, 26, 110, 85, 90, 48, 21, 98, 45, 114, 7, 27, 63, 33, 126, 59, 17, 67, 11, 128, 101, 62, 83, 94, 139, 108, 24, 136, 20, 96, 92, 10, 14, 4, 127, 107, 104, 103, 1, 15, 52, 129, 58, 2, 6, 39, 9, 32 } } } } }, 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 { "26", "1 -0.57", "10 0.3", "13 0.57", "14 0.36", "15 0.09", "16 0.54", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "3 -0.57", "38 0.37", "4 -0.81", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.73", "6 -0.73", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 12, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 15 17 18 19 20 21 rings" } } }, count { heavy-atom 23, 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 4 } } }