PC-Compounds ::= { { id { id cid 71308206 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { o, o, o, o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 32, 32, 33, 33, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 40, 40, 40 }, aid2 { 12, 26, 15, 56, 23, 34, 24, 36, 27, 37, 25, 30, 34, 35, 29, 35, 67, 34, 79, 80, 13, 15, 41, 14, 42, 43, 17, 18, 44, 16, 45, 19, 20, 46, 21, 47, 48, 49, 50, 51, 22, 52, 53, 54, 55, 24, 25, 23, 28, 27, 57, 30, 29, 58, 59, 60, 32, 61, 62, 63, 64, 31, 31, 65, 33, 66, 39, 68, 38, 69, 70, 71, 72, 73, 74, 39, 40, 75, 76, 77, 78 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 13, bottom 15, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 17, bottom 18, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 16, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 20, bottom 19, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 22, bottom 27, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 5, top 32, bottom 23, below 61, parity counterclockwise, type tetrahedral }, planar { left 19, ltop 16, lbottom 52, right 22, rtop 28, rbottom 23, parity opposite, type planar }, planar { left 32, ltop 27, lbottom 66, right 33, rtop 39, rbottom 68, parity any, type planar }, planar { left 38, ltop 35, lbottom 40, right 39, rtop 75, rbottom 33, parity opposite, type planar } }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { -14149, 10, -4 }, { 4763, 10, -4 }, { 54137, 10, -4 }, { -60312, 10, -4 }, { 4403, 10, -3 }, { -21908, 10, -4 }, { -59741, 10, -4 }, { 49374, 10, -4 }, { -16909, 10, -4 }, { -15796, 10, -4 }, { 70041, 10, -4 }, { -7478, 10, -4 }, { -16653, 10, -4 }, { -30851, 10, -4 }, { 6213, 10, -4 }, { 17479, 10, -4 }, { -39062, 10, -4 }, { -30384, 10, -4 }, { 30883, 10, -4 }, { 15457, 10, -4 }, { -40125, 10, -4 }, { 40538, 10, -4 }, { 40823, 10, -4 }, { -50014, 10, -4 }, { -2947, 10, -3 }, { -878, 10, -3 }, { 35743, 10, -4 }, { 5262, 10, -3 }, { -27886, 10, -4 }, { -50082, 10, -4 }, { -37803, 10, -4 }, { 36297, 10, -4 }, { 26444, 10, -4 }, { 5709, 10, -3 }, { -11012, 10, -4 }, { -71012, 10, -4 }, { 37312, 10, -4 }, { 3012, 10, -4 }, { 1242, 10, -3 }, { 475, 10, -3 }, { -5824, 10, -4 }, { -11837, 10, -4 }, { -17897, 10, -4 }, { -36197, 10, -4 }, { 9813, 10, -4 }, { 17418, 10, -4 }, { -49048, 10, -4 }, { -3471, 10, -3 }, { -24359, 10, -4 }, { -40455, 10, -4 }, { -26149, 10, -4 }, { 32766, 10, -4 }, { 13119, 10, -4 }, { 7254, 10, -4 }, { 24241, 10, -4 }, { 12854, 10, -4 }, { 34245, 10, -4 }, { -15969, 10, -4 }, { 569, 10, -4 }, { -7494, 10, -4 }, { 2554, 10, -3 }, { 54014, 10, -4 }, { 51732, 10, -4 }, { 61705, 10, -4 }, { -37457, 10, -4 }, { 46256, 10, -4 }, { -9597, 10, -4 }, { 29405, 10, -4 }, { -75772, 10, -4 }, { -67882, 10, -4 }, { -7851, 10, -3 }, { 43943, 10, -4 }, { 28145, 10, -4 }, { 3506, 10, -3 }, { 9413, 10, -4 }, { -672, 10, -4 }, { 15177, 10, -4 }, { 77, 10, -3 }, { 74003, 10, -4 }, { 76045, 10, -4 } }, y { { -3491, 10, -3 }, { -11861, 10, -4 }, { 193, 10, -4 }, { -8389, 10, -4 }, { 11061, 10, -4 }, { 45, 10, -2 }, { 17662, 10, -4 }, { -11079, 10, -4 }, { 42609, 10, -4 }, { 24881, 10, -4 }, { -173, 10, -3 }, { -31477, 10, -4 }, { -21984, 10, -4 }, { -2728, 10, -3 }, { -25503, 10, -4 }, { -26612, 10, -4 }, { -17157, 10, -4 }, { -40675, 10, -4 }, { -25277, 10, -4 }, { -17965, 10, -4 }, { -3435, 10, -4 }, { -15856, 10, -4 }, { -2348, 10, -4 }, { 229, 10, -4 }, { 6392, 10, -4 }, { -46776, 10, -4 }, { 952, 10, -3 }, { -18999, 10, -4 }, { 18377, 10, -4 }, { 13627, 10, -4 }, { 21779, 10, -4 }, { 22526, 10, -4 }, { 31165, 10, -4 }, { -4777, 10, -4 }, { 35828, 10, -4 }, { -7024, 10, -4 }, { 18174, 10, -4 }, { 39366, 10, -4 }, { 29932, 10, -4 }, { 53294, 10, -4 }, { -40554, 10, -4 }, { -1902, 10, -3 }, { -12933, 10, -4 }, { -28889, 10, -4 }, { -30583, 10, -4 }, { -3699, 10, -3 }, { -21361, 10, -4 }, { -16348, 10, -4 }, { -3994, 10, -3 }, { -43913, 10, -4 }, { -48565, 10, -4 }, { -34287, 10, -4 }, { -7568, 10, -4 }, { -21874, 10, -4 }, { -18272, 10, -4 }, { -9274, 10, -4 }, { -2509, 10, -4 }, { -50452, 10, -4 }, { -45021, 10, -4 }, { -54654, 10, -4 }, { 7173, 10, -4 }, { -11403, 10, -4 }, { -28616, 10, -4 }, { -19508, 10, -4 }, { 30516, 10, -4 }, { 25414, 10, -4 }, { 20754, 10, -4 }, { 40052, 10, -4 }, { 2793, 10, -4 }, { -8546, 10, -4 }, { -14627, 10, -4 }, { 18596, 10, -4 }, { 1299, 10, -3 }, { 28444, 10, -4 }, { 20443, 10, -4 }, { 54439, 10, -4 }, { 55989, 10, -4 }, { 60591, 10, -4 }, { -4633, 10, -4 }, { 3518, 10, -4 } }, z { { 17155, 10, -4 }, { 13025, 10, -4 }, { -551, 10, -3 }, { 3048, 10, -4 }, { 19246, 10, -4 }, { -21428, 10, -4 }, { 1258, 10, -3 }, { -2501, 10, -3 }, { 10746, 10, -4 }, { -4635, 10, -4 }, { -21247, 10, -4 }, { 4928, 10, -4 }, { -2952, 10, -4 }, { -6245, 10, -4 }, { 9055, 10, -4 }, { -157, 10, -3 }, { -14699, 10, -4 }, { -13666, 10, -4 }, { 5521, 10, -4 }, { -13965, 10, -4 }, { -8428, 10, -4 }, { 6234, 10, -4 }, { -821, 10, -4 }, { -149, 10, -4 }, { -11928, 10, -4 }, { 22725, 10, -4 }, { 7722, 10, -4 }, { 14889, 10, -4 }, { -3233, 10, -4 }, { 6183, 10, -4 }, { 5058, 10, -4 }, { 77, 10, -4 }, { -2832, 10, -4 }, { -17857, 10, -4 }, { 2403, 10, -4 }, { -6095, 10, -4 }, { 2953, 10, -3 }, { -1541, 10, -4 }, { 47, 10, -3 }, { -6782, 10, -4 }, { -994, 10, -4 }, { -12286, 10, -4 }, { 3094, 10, -4 }, { 3212, 10, -4 }, { 18033, 10, -4 }, { -5225, 10, -4 }, { -16362, 10, -4 }, { -24744, 10, -4 }, { -22782, 10, -4 }, { -16509, 10, -4 }, { -7378, 10, -4 }, { 11433, 10, -4 }, { -11498, 10, -4 }, { -20049, 10, -4 }, { -20477, 10, -4 }, { 17742, 10, -4 }, { -9507, 10, -4 }, { 30117, 10, -4 }, { 28089, 10, -4 }, { 15233, 10, -4 }, { 10903, 10, -4 }, { 22619, 10, -4 }, { 20063, 10, -4 }, { 8804, 10, -4 }, { 11442, 10, -4 }, { -3305, 10, -4 }, { -11583, 10, -4 }, { -8346, 10, -4 }, { -5099, 10, -4 }, { -16479, 10, -4 }, { -3707, 10, -4 }, { 38219, 10, -4 }, { 32517, 10, -4 }, { 26523, 10, -4 }, { 4851, 10, -4 }, { -16228, 10, -4 }, { -8597, 10, -4 }, { 35, 10, -3 }, { -30122, 10, -4 }, { -14976, 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 "044013AE00000001" }, { 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 { 1202278, 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 { 6091, 10, -2 } }, { 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 18050830411263351576", "10864689 126 18197214741750961021", "1100329 8 18338232786576832359", "11513181 2 17908156386499859822", "12788726 201 18337114471223752734", "1361 2 18408322211466779665", "13947930 73 17749397009180197131", "14279260 333 18267582413194785926", "14394314 77 18338522945487831381", "14725015 67 18337095774882960376", "14840074 17 17821729425348502815", "15001296 14 18336540633269955073", "15274700 232 16250537964977086326", "15320467 1 18410289237568111385", "15968369 153 18127971013202199339", "15975801 100 17894910673204894948", "19311894 1 18412816984920623215", "19319366 153 18041842784101439643", "20764821 26 18335983155267996424", "22121540 332 18129648834219618688", "325973 47 18121778601804618568", "354706 35 16681451522281211988", "392239 28 18336828568272812715", "437795 70 18342189868574298694", "463206 1 18410295838848787105", "508706 21 18336264664615339266", "86090 222 18412254034750800928" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 7604, 10, -1 }, { 1397, 10, -2 }, { 657, 10, -2 }, { 198, 10, -2 }, { 31, 10, -2 }, { 277, 10, -2 }, { -22, 10, -2 }, { -163, 10, -2 }, { 268, 10, -2 }, { 15, 10, -1 }, { -151, 10, -2 }, { -223, 10, -2 }, { -88, 10, -2 }, { -36, 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 { 1557277, 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 { 4343, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 7, 8, 9, 4, 3, 6, 5, 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 { "45", "1 -0.56", "10 -0.54", "11 -0.8", "12 0.28", "15 0.28", "16 0.14", "17 0.14", "19 -0.29", "2 -0.68", "21 -0.12", "22 -0.28", "23 0.42", "24 0.09", "25 0.54", "26 0.28", "27 0.42", "28 0.14", "29 0.12", "3 -0.43", "30 0.54", "31 -0.14", "32 -0.29", "33 -0.15", "34 0.78", "35 0.62", "36 0.28", "37 0.28", "38 -0.12", "39 -0.15", "4 -0.36", "40 0.14", "5 -0.56", "52 0.15", "56 0.4", "6 -0.57", "65 0.15", "66 0.15", "67 0.37", "68 0.15", "7 -0.57", "75 0.15", "79 0.37", "8 -0.57", "80 0.37", "9 -0.57" } }, { 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 { 68, 10, -1 } }, { 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 { "12", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 21 24 25 29 30 31 rings" } } }, count { heavy-atom 40, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 2, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 470 } } }