PC-Compounds ::= { { id { id cid 60167838 }, 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 { f, f, f, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 31, 31, 32, 33, 33, 34 }, aid2 { 30, 30, 30, 8, 9, 37, 9, 13, 12, 13, 32, 34, 11, 35, 36, 10, 12, 18, 15, 16, 21, 14, 22, 24, 19, 38, 20, 39, 19, 20, 26, 25, 40, 41, 42, 27, 43, 23, 44, 28, 30, 29, 45, 27, 46, 31, 32, 47, 29, 48, 49, 33, 50, 51, 34, 52, 53 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, double, 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 { { 22689, 10, -4 }, { 23466, 10, -4 }, { 22467, 10, -4 }, { -19921, 10, -4 }, { -19036, 10, -4 }, { -36868, 10, -4 }, { 61811, 10, -4 }, { -984, 10, -3 }, { -25858, 10, -4 }, { -38155, 10, -4 }, { 3627, 10, -4 }, { -43417, 10, -4 }, { -25036, 10, -4 }, { -18086, 10, -4 }, { 1097, 10, -3 }, { 8774, 10, -4 }, { 28609, 10, -4 }, { -45091, 10, -4 }, { 23461, 10, -4 }, { 21266, 10, -4 }, { -55709, 10, -4 }, { -415, 10, -3 }, { 258, 10, -3 }, { -25294, 10, -4 }, { -57355, 10, -4 }, { 4157, 10, -3 }, { -62667, 10, -4 }, { -4626, 10, -4 }, { -18564, 10, -4 }, { 17485, 10, -4 }, { 46337, 10, -4 }, { 49621, 10, -4 }, { 58832, 10, -4 }, { 66109, 10, -4 }, { -12326, 10, -4 }, { -9393, 10, -4 }, { -2103, 10, -3 }, { 7108, 10, -4 }, { 3172, 10, -4 }, { -41291, 10, -4 }, { 28953, 10, -4 }, { 24773, 10, -4 }, { -60084, 10, -4 }, { 1673, 10, -4 }, { -36163, 10, -4 }, { -62755, 10, -4 }, { -72239, 10, -4 }, { 421, 10, -4 }, { -24175, 10, -4 }, { 40546, 10, -4 }, { 46838, 10, -4 }, { 62725, 10, -4 }, { 75904, 10, -4 } }, y { { 27474, 10, -4 }, { 27959, 10, -4 }, { 46549, 10, -4 }, { -2479, 10, -3 }, { -1919, 10, -4 }, { 8443, 10, -4 }, { -24314, 10, -4 }, { -23663, 10, -4 }, { -13504, 10, -4 }, { -14895, 10, -4 }, { -21394, 10, -4 }, { -3288, 10, -4 }, { 849, 10, -3 }, { 21087, 10, -4 }, { -9967, 10, -4 }, { -30716, 10, -4 }, { -17182, 10, -4 }, { -27106, 10, -4 }, { -7862, 10, -4 }, { -2861, 10, -3 }, { -4288, 10, -4 }, { 2135, 10, -3 }, { 33557, 10, -4 }, { 3303, 10, -3 }, { -27818, 10, -4 }, { -15, 10, -1 }, { -16394, 10, -4 }, { 455, 10, -2 }, { 45236, 10, -4 }, { 33852, 10, -4 }, { -2141, 10, -4 }, { -25655, 10, -4 }, { -356, 10, -4 }, { -11665, 10, -4 }, { -15804, 10, -4 }, { -32989, 10, -4 }, { -33729, 10, -4 }, { -2648, 10, -4 }, { -39669, 10, -4 }, { -36202, 10, -4 }, { 103, 10, -3 }, { -35999, 10, -4 }, { 4509, 10, -4 }, { 12179, 10, -4 }, { 33164, 10, -4 }, { -37224, 10, -4 }, { -16862, 10, -4 }, { 55113, 10, -4 }, { 54535, 10, -4 }, { 6743, 10, -4 }, { -36014, 10, -4 }, { 9573, 10, -4 }, { -10814, 10, -4 } }, z { { -126, 10, -2 }, { 9069, 10, -4 }, { -2164, 10, -4 }, { -11064, 10, -4 }, { -5606, 10, -4 }, { 6858, 10, -4 }, { 12311, 10, -4 }, { -21095, 10, -4 }, { -4885, 10, -4 }, { 1489, 10, -4 }, { -14803, 10, -4 }, { 7391, 10, -4 }, { 39, 10, -3 }, { -141, 10, -4 }, { -17976, 10, -4 }, { -5794, 10, -4 }, { -3127, 10, -4 }, { 2108, 10, -4 }, { -12138, 10, -4 }, { 44, 10, -4 }, { 13863, 10, -4 }, { -646, 10, -4 }, { -1164, 10, -4 }, { -154, 10, -4 }, { 864, 10, -3 }, { 2928, 10, -4 }, { 14523, 10, -4 }, { -1173, 10, -4 }, { -669, 10, -4 }, { -1702, 10, -4 }, { 5223, 10, -4 }, { 662, 10, -3 }, { 11058, 10, -4 }, { 14387, 10, -4 }, { -28336, 10, -4 }, { -26854, 10, -4 }, { -6413, 10, -4 }, { -25021, 10, -4 }, { -3227, 10, -4 }, { -2451, 10, -4 }, { -15104, 10, -4 }, { 7198, 10, -4 }, { 18547, 10, -4 }, { -429, 10, -4 }, { 129, 10, -4 }, { 9124, 10, -4 }, { 19637, 10, -4 }, { -1576, 10, -4 }, { -702, 10, -4 }, { 2868, 10, -4 }, { 4954, 10, -4 }, { 12999, 10, -4 }, { 18977, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0396169E00000001" }, { 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 { 1118951, 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 { 45845, 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 { "10675989 125 16470914850173300583", "10939801 23 18340207513935211568", "11135926 11 18048868899531184084", "11828532 37 17605572131103625707", "11963148 33 17331683960877213043", "12107183 9 18339938047750423281", "12107698 1 18335419084122545331", "12166972 35 17531251664483171174", "12422481 6 18201997758954606466", "12788726 201 18117585966832274015", "13140716 1 18267870651900461751", "14394314 77 18196936793011517736", "14725015 67 18408318878418696369", "14849402 71 18191873529438539470", "14950920 106 17753314393101381642", "15264996 154 18262253213093787230", "15274700 147 11806806123015884970", "15274700 259 17895464836330663469", "15927050 60 17691977376677831972", "16120349 306 17696473253558852537", "17627616 140 18049439537454472652", "18393751 57 17989489619644384879", "19301679 30 18335993068712379953", "19319366 153 17828779674252647124", "21133410 52 17983287411864258886", "21360443 120 17901673996650024004", "24771293 8 18059298661342834049", "25019877 29 16988842808730241951", "354706 109 17762587639868315008", "3680242 22 18338806722313006211", "3886686 26 17397262729027616891", "392239 28 18408611383072584667", "44880168 125 17489590031135979822", "469060 322 18267884816428187458", "474144 1 18187662322726972916", "5309563 4 18410578413574301153", "56638632 33 17969227909434915023", "57091435 65 18266741470570111052" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65796, 10, -2 }, { 1325, 10, -2 }, { 631, 10, -2 }, { 14, 10, -1 }, { 607, 10, -2 }, { 859, 10, -2 }, { -29, 10, -2 }, { -1194, 10, -2 }, { 942, 10, -2 }, { -102, 10, -2 }, { -69, 10, -2 }, { 27, 10, -2 }, { -94, 10, -2 }, { -1, 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 { 1477392, 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 { 3479, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 48, 76, 134, 92, 99, 58, 141, 74, 5, 121, 12, 60, 114, 39, 137, 18, 38, 115, 93, 132, 64, 127, 65, 89, 107, 34, 68, 75, 37, 131, 67, 81, 73, 122, 66, 22, 133, 104, 128, 118, 113, 49, 123, 25, 57, 96, 69, 33, 116, 85, 78, 41, 138, 110, 130, 95, 101, 21, 59, 111, 124, 77, 112, 43, 119, 61, 24, 52, 88, 135, 84, 16, 108, 109, 7, 50, 45, 56, 102, 62, 6, 13, 94, 31, 82, 98, 103, 35, 70, 72, 9, 19, 15, 36, 129, 55, 80, 139, 20, 4, 32, 86, 125, 47, 136, 3, 44, 71, 91, 27, 8, 90, 14, 79, 87, 126, 26, 54, 53, 120, 97, 42, 28, 17, 40, 142, 51, 100, 23, 30, 143, 106, 11, 10, 105, 83, 46, 117, 29, 140, 63, 2 } } } } }, 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 { "47", "1 -0.34", "11 -0.14", "12 0.31", "13 0.62", "15 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 1.16", "31 -0.15", "32 0.16", "33 -0.15", "34 0.16", "37 0.4", "38 0.15", "39 0.15", "4 -0.87", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.62", "7 -0.62", "8 0.51", "9 0.41" } }, { 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 { 6, 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 4 donor", "1 7 acceptor", "3 4 5 9 cation", "3 5 6 13 cation", "6 10 12 18 21 25 27 rings", "6 11 15 16 17 19 20 rings", "6 14 22 23 24 28 29 rings", "6 5 6 9 10 12 13 rings", "6 7 26 31 32 33 34 rings" } } }, count { heavy-atom 34, 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 3 } } }