PC-Compounds ::= { { id { id cid 70366092 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 6, 7, 10, 11, 13, 14, 16, 20, 21, 50, 51, 8, 26, 27, 9, 28, 29, 9, 30, 31, 32, 33, 11, 34, 35, 12, 36, 15, 16, 17, 37, 38, 39, 19, 40, 41, 18, 42, 43, 21, 22, 20, 44, 45, 23, 24, 46, 25, 47, 25, 48, 49 }, order { double, 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, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 3, top 10, bottom 12, below 36, parity any, 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 }, conformers { { x { { -10237, 10, -4 }, { 15197, 10, -4 }, { 5808, 10, -4 }, { 4633, 10, -3 }, { -28606, 10, -4 }, { 12819, 10, -4 }, { 20343, 10, -4 }, { 6476, 10, -4 }, { 11448, 10, -4 }, { 24353, 10, -4 }, { 17101, 10, -4 }, { 26549, 10, -4 }, { -7383, 10, -4 }, { 9052, 10, -4 }, { 24476, 10, -4 }, { 37524, 10, -4 }, { -18257, 10, -4 }, { -3216, 10, -3 }, { 33318, 10, -4 }, { 43991, 10, -4 }, { -36809, 10, -4 }, { -404, 10, -2 }, { -49699, 10, -4 }, { -53291, 10, -4 }, { -57942, 10, -4 }, { 22164, 10, -4 }, { 6142, 10, -4 }, { 19619, 10, -4 }, { 30799, 10, -4 }, { -4462, 10, -4 }, { 9281, 10, -4 }, { 16939, 10, -4 }, { 2924, 10, -4 }, { 28635, 10, -4 }, { 32892, 10, -4 }, { 13494, 10, -4 }, { 15089, 10, -4 }, { 301, 10, -4 }, { 14399, 10, -4 }, { 16004, 10, -4 }, { 39901, 10, -4 }, { -16386, 10, -4 }, { -1776, 10, -3 }, { 31896, 10, -4 }, { 51172, 10, -4 }, { -36927, 10, -4 }, { -53449, 10, -4 }, { -59706, 10, -4 }, { -67978, 10, -4 }, { -19101, 10, -4 }, { -32167, 10, -4 } }, y { { -986, 10, -4 }, { 25191, 10, -4 }, { -1377, 10, -4 }, { -2139, 10, -3 }, { -27265, 10, -4 }, { 29851, 10, -4 }, { 36866, 10, -4 }, { 43516, 10, -4 }, { 48142, 10, -4 }, { 13889, 10, -4 }, { 739, 10, -4 }, { -11104, 10, -4 }, { -2099, 10, -4 }, { -2716, 10, -4 }, { -22241, 10, -4 }, { -1117, 10, -3 }, { -4362, 10, -4 }, { -4693, 10, -4 }, { -32955, 10, -4 }, { -32044, 10, -4 }, { -15892, 10, -4 }, { 6452, 10, -4 }, { -15948, 10, -4 }, { 6397, 10, -4 }, { -4802, 10, -4 }, { 30987, 10, -4 }, { 23242, 10, -4 }, { 3572, 10, -3 }, { 38936, 10, -4 }, { 42756, 10, -4 }, { 50526, 10, -4 }, { 57589, 10, -4 }, { 49673, 10, -4 }, { 13649, 10, -4 }, { 15374, 10, -4 }, { 1476, 10, -4 }, { -11683, 10, -4 }, { -3761, 10, -4 }, { 6098, 10, -4 }, { -2269, 10, -3 }, { -3087, 10, -4 }, { -13672, 10, -4 }, { 3834, 10, -4 }, { -41742, 10, -4 }, { -40131, 10, -4 }, { 15272, 10, -4 }, { -24608, 10, -4 }, { 15077, 10, -4 }, { -4842, 10, -4 }, { -2745, 10, -3 }, { -35257, 10, -4 } }, z { { -10719, 10, -4 }, { 12, 10, -4 }, { 6018, 10, -4 }, { 7032, 10, -4 }, { -2793, 10, -4 }, { -13645, 10, -4 }, { 7166, 10, -4 }, { -11523, 10, -4 }, { 2138, 10, -4 }, { 512, 10, -4 }, { -2778, 10, -4 }, { -2315, 10, -4 }, { 1237, 10, -4 }, { 20249, 10, -4 }, { -10376, 10, -4 }, { 6141, 10, -4 }, { 11636, 10, -4 }, { 578, 10, -3 }, { -9743, 10, -4 }, { -956, 10, -4 }, { -1113, 10, -4 }, { 7344, 10, -4 }, { -6441, 10, -4 }, { 2015, 10, -4 }, { -4878, 10, -4 }, { -19289, 10, -4 }, { -19255, 10, -4 }, { 18027, 10, -4 }, { 4543, 10, -4 }, { -11419, 10, -4 }, { -19448, 10, -4 }, { 1469, 10, -4 }, { 8861, 10, -4 }, { 10581, 10, -4 }, { -6249, 10, -4 }, { -13118, 10, -4 }, { 21847, 10, -4 }, { 26647, 10, -4 }, { 23836, 10, -4 }, { -17165, 10, -4 }, { 12938, 10, -4 }, { 17104, 10, -4 }, { 18914, 10, -4 }, { -15929, 10, -4 }, { -84, 10, -4 }, { 12658, 10, -4 }, { -11836, 10, -4 }, { 3226, 10, -4 }, { -9028, 10, -4 }, { 615, 10, -4 }, { -7874, 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 "0431B38C00000002" }, { 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 { 791904, 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 { 40596, 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 { "10937287 8 17618222153371322725", "12107183 9 18270126687047643337", "12160290 23 17398985694266026992", "12166972 35 18272368664117959897", "12293681 25 16836286382288294102", "12342043 65 17388855064800622275", "12788726 201 17972887956042033682", "13004483 165 18266453205577380362", "13009979 54 17988379073864914841", "13134695 92 18335426767940356932", "13533116 47 18337112384344511007", "13590594 115 18263370209137779689", "13899415 180 18337099069143903862", "13955234 65 18267589194029670011", "15420108 30 17835502088624567472", "15842332 3 17844555329653739641", "17492 89 18338519767681283963", "17539 30 17976542706854125356", "1813 80 18338516339806316690", "18335252 114 18337101256390423301", "20238998 120 18340482266897843936", "20600515 1 17915191125933465193", "21478907 32 18048316643992906482", "21860390 5 18335985375671344572", "23419403 2 17700950186182649464", "23559900 14 18341046415051792539", "283562 15 18044942260351290690", "3103668 31 17829046511981202597", "340366 18 18412265021720157959", "345986 75 17606946314073479882", "376196 1 17610332015196896817", "38695281 34 18051692441259446856", "4409770 3 17686901613907393533", "463206 1 18113900399234734306", "474 4 17753888621575345097", "5969126 39 18193278495162353686", "6443956 14 18408888416915298286", "6695519 79 17405165396327774659", "67856867 119 18270676605664034913", "7164475 11 18047201748208929830", "7399639 24 17469622053334357467", "9709674 26 18336832008626603859", "9841814 1 18041548204914829736", "9971528 1 18411133623795902832", "9981440 41 17689151640020762489" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48869, 10, -2 }, { 1032, 10, -2 }, { 547, 10, -2 }, { 123, 10, -2 }, { 1277, 10, -2 }, { 697, 10, -2 }, { -17, 10, -2 }, { -881, 10, -2 }, { 4, 10, -1 }, { -691, 10, -2 }, { 148, 10, -2 }, { -3, 10, -1 }, { 17, 10, -2 }, { -12, 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 { 1032916, 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 { 2734, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 137, 53, 24, 90, 86, 115, 19, 98, 39, 114, 127, 108, 111, 74, 21, 51, 40, 33, 14, 20, 128, 58, 93, 83, 30, 80, 122, 85, 104, 107, 15, 47, 50, 34, 37, 135, 100, 123, 25, 138, 75, 13, 60, 129, 125, 134, 49, 97, 136, 42, 84, 117, 67, 126, 73, 95, 89, 28, 17, 78, 131, 101, 55, 46, 88, 43, 130, 57, 56, 102, 112, 59, 116, 132, 96, 41, 109, 92, 18, 79, 62, 113, 3, 23, 27, 121, 120, 22, 110, 68, 118, 71, 65, 45, 52, 87, 81, 82, 94, 72, 99, 77, 54, 119, 26, 10, 29, 12, 1, 76, 66, 44, 16, 69, 133, 63, 106, 38, 11, 103, 6, 61, 91, 124, 9, 36, 35, 4, 70, 64, 32, 105, 5, 31, 7, 48, 8 } } } } }, 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 { "33", "1 -0.57", "10 0.27", "11 0.44", "12 -0.14", "13 0.57", "14 0.3", "15 -0.15", "16 0.16", "17 0.2", "18 -0.14", "19 -0.15", "2 -0.81", "20 0.16", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.66", "4 -0.62", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.9", "50 0.4", "51 0.4", "6 0.27", "7 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 { 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 { "8", "1 1 acceptor", "1 2 cation", "1 4 acceptor", "1 5 cation", "1 5 donor", "5 2 6 7 8 9 rings", "6 18 21 22 23 24 25 rings", "6 4 12 15 16 19 20 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }