PC-Compounds ::= { { id { id cid 69933300 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 26 }, aid2 { 6, 7, 8, 41, 11, 42, 25, 26, 25, 8, 10, 27, 9, 11, 28, 9, 29, 30, 31, 12, 32, 33, 13, 34, 14, 35, 36, 16, 37, 38, 15, 39, 40, 17, 43, 44, 18, 45, 46, 47, 48, 19, 49, 20, 50, 51, 21, 52, 22, 53, 23, 54, 55, 24, 56, 57, 25, 58, 59, 60, 61, 62 }, order { single, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 10, below 27, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 11, bottom 9, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 6, bottom 9, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 7, bottom 13, below 34, parity any, type tetrahedral }, planar { left 16, ltop 13, lbottom 45, right 18, rtop 19, rbottom 49, parity same, type planar }, planar { left 20, ltop 19, lbottom 52, right 21, rtop 22, rbottom 53, parity same, 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 }, conformers { { x { { 16287, 10, -4 }, { 28711, 10, -4 }, { -9678, 10, -4 }, { -49025, 10, -4 }, { -29156, 10, -4 }, { 24515, 10, -4 }, { 10574, 10, -4 }, { 26377, 10, -4 }, { 13137, 10, -4 }, { 37588, 10, -4 }, { -4139, 10, -4 }, { 35235, 10, -4 }, { -6071, 10, -4 }, { 48441, 10, -4 }, { 46061, 10, -4 }, { -20112, 10, -4 }, { 59155, 10, -4 }, { -23145, 10, -4 }, { -1365, 10, -3 }, { -1927, 10, -3 }, { -18493, 10, -4 }, { -11887, 10, -4 }, { -18109, 10, -4 }, { -33099, 10, -4 }, { -36472, 10, -4 }, { -53776, 10, -4 }, { 19048, 10, -4 }, { 1603, 10, -3 }, { 34612, 10, -4 }, { 5444, 10, -4 }, { 13519, 10, -4 }, { 4401, 10, -3 }, { 42923, 10, -4 }, { -9321, 10, -4 }, { 29622, 10, -4 }, { 29129, 10, -4 }, { -4291, 10, -4 }, { 1279, 10, -4 }, { 54494, 10, -4 }, { 54158, 10, -4 }, { 28676, 10, -4 }, { -19263, 10, -4 }, { 4056, 10, -3 }, { 39876, 10, -4 }, { -28172, 10, -4 }, { 64739, 10, -4 }, { 65465, 10, -4 }, { 57218, 10, -4 }, { -33667, 10, -4 }, { -4332, 10, -4 }, { -10706, 10, -4 }, { -24246, 10, -4 }, { -22572, 10, -4 }, { -1339, 10, -4 }, { -12063, 10, -4 }, { -12719, 10, -4 }, { -16477, 10, -4 }, { -36688, 10, -4 }, { -38594, 10, -4 }, { -54341, 10, -4 }, { -4726, 10, -3 }, { -63811, 10, -4 } }, y { { 11932, 10, -4 }, { 31106, 10, -4 }, { 36184, 10, -4 }, { -4833, 10, -4 }, { 4756, 10, -4 }, { 13245, 10, -4 }, { 24794, 10, -4 }, { 28169, 10, -4 }, { 33579, 10, -4 }, { 5806, 10, -4 }, { 23223, 10, -4 }, { -908, 10, -3 }, { 14773, 10, -4 }, { -16602, 10, -4 }, { -31415, 10, -4 }, { 9455, 10, -4 }, { -38862, 10, -4 }, { -3624, 10, -4 }, { -15274, 10, -4 }, { -27657, 10, -4 }, { -30336, 10, -4 }, { -21239, 10, -4 }, { -22074, 10, -4 }, { -19024, 10, -4 }, { -4956, 10, -4 }, { 7953, 10, -4 }, { 8759, 10, -4 }, { 28886, 10, -4 }, { 32161, 10, -4 }, { 32269, 10, -4 }, { 44243, 10, -4 }, { 7088, 10, -4 }, { 10011, 10, -4 }, { 18578, 10, -4 }, { -13434, 10, -4 }, { -10401, 10, -4 }, { 20987, 10, -4 }, { 6705, 10, -4 }, { -15563, 10, -4 }, { -12123, 10, -4 }, { 40784, 10, -4 }, { 35147, 10, -4 }, { -36006, 10, -4 }, { -32498, 10, -4 }, { 16671, 10, -4 }, { -3472, 10, -3 }, { -3824, 10, -3 }, { -49435, 10, -4 }, { -6168, 10, -4 }, { -12514, 10, -4 }, { -18021, 10, -4 }, { -34804, 10, -4 }, { -39747, 10, -4 }, { -24144, 10, -4 }, { -10793, 10, -4 }, { -15161, 10, -4 }, { -32139, 10, -4 }, { -20167, 10, -4 }, { -26187, 10, -4 }, { 14844, 10, -4 }, { 1197, 10, -3 }, { 6635, 10, -4 } }, z { { -415, 10, -3 }, { 23422, 10, -4 }, { -12666, 10, -4 }, { 11096, 10, -4 }, { 17824, 10, -4 }, { 7569, 10, -4 }, { -7173, 10, -4 }, { 9808, 10, -4 }, { 495, 10, -3 }, { 5512, 10, -4 }, { -10484, 10, -4 }, { 2923, 10, -4 }, { -23119, 10, -4 }, { 1195, 10, -4 }, { -1726, 10, -4 }, { -24158, 10, -4 }, { -3784, 10, -4 }, { -24142, 10, -4 }, { -2313, 10, -3 }, { -16777, 10, -4 }, { -3655, 10, -4 }, { 629, 10, -3 }, { 20292, 10, -4 }, { 20851, 10, -4 }, { 16459, 10, -4 }, { 6774, 10, -4 }, { 15967, 10, -4 }, { -15777, 10, -4 }, { 3767, 10, -4 }, { 12667, 10, -4 }, { 2525, 10, -4 }, { 14306, 10, -4 }, { -3107, 10, -4 }, { -1995, 10, -4 }, { 11282, 10, -4 }, { -6091, 10, -4 }, { -31994, 10, -4 }, { -2357, 10, -3 }, { 10282, 10, -4 }, { -7026, 10, -4 }, { 24366, 10, -4 }, { -139, 10, -2 }, { 657, 10, -3 }, { -10713, 10, -4 }, { -252, 10, -2 }, { -1224, 10, -3 }, { 514, 10, -3 }, { -5845, 10, -4 }, { -25366, 10, -4 }, { -18097, 10, -4 }, { -33346, 10, -4 }, { -23283, 10, -4 }, { -56, 10, -4 }, { 7119, 10, -4 }, { 3031, 10, -4 }, { 26893, 10, -4 }, { 24354, 10, -4 }, { 31142, 10, -4 }, { 14644, 10, -4 }, { 15254, 10, -4 }, { -1046, 10, -4 }, { 2642, 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 "042B18F400000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 34246, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50747, 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 { "10764073 3 18121515569934487117", "107951 10 17466787074075971372", "11135609 12 17967807271934951432", "11756154 5 18191865618304465794", "12156800 1 17687506414085093646", "13583140 156 17343506901355056833", "14040221 15 18263625391042232623", "17974551 9 18267604540005652835", "19315092 285 16481864710259330550", "3737641 26 18410300246297031758", "437815 12 18337397036985123578", "445580 2 18335425642975248013", "445580 42 17825087248034452122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50572, 10, -2 }, { 998, 10, -2 }, { 528, 10, -2 }, { 262, 10, -2 }, { 672, 10, -2 }, { 56, 10, -2 }, { -65, 10, -2 }, { -847, 10, -2 }, { 366, 10, -2 }, { 503, 10, -2 }, { 0, 10, 0 }, { -292, 10, -2 }, { 1, 10, -1 }, { 23, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 981127, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3062, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 28, 1, 90, 120, 134, 2, 129, 92, 127, 69, 25, 116, 99, 34, 14, 64, 91, 93, 49, 88, 107, 108, 23, 55, 71, 115, 132, 66, 38, 113, 50, 111, 117, 52, 9, 125, 101, 45, 81, 31, 59, 40, 87, 83, 53, 118, 70, 29, 105, 86, 61, 78, 95, 47, 131, 24, 84, 39, 130, 43, 65, 51, 121, 10, 73, 46, 37, 114, 82, 44, 80, 32, 35, 128, 36, 85, 20, 89, 96, 135, 42, 102, 109, 110, 13, 106, 79, 94, 123, 58, 124, 103, 77, 41, 21, 104, 48, 133, 30, 12, 119, 7, 74, 62, 22, 98, 54, 17, 3, 126, 100, 76, 19, 18, 60, 112, 75, 26, 122, 97, 8, 11, 67, 72, 57, 16, 56, 15, 5, 33, 4, 68, 63, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.56", "11 0.28", "13 0.14", "16 -0.29", "18 -0.29", "19 0.28", "2 -0.68", "20 -0.29", "21 -0.29", "22 0.14", "24 0.06", "25 0.66", "26 0.28", "3 -0.68", "4 -0.43", "41 0.4", "42 0.4", "45 0.15", "49 0.15", "5 -0.57", "52 0.15", "53 0.15", "6 0.28", "7 0.28", "8 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 15, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "4 10 12 14 15 hydrophobe", "4 21 22 23 24 hydrophobe", "5 1 6 7 8 9 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }