PC-Compounds ::= { { id { id cid 6438758 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 21, 22, 22, 22 }, aid2 { 2, 9, 53, 20, 54, 20, 6, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 12, 31, 11, 32, 33, 20, 34, 35, 17, 36, 14, 15, 37, 38, 16, 39, 40, 19, 41, 42, 22, 43, 44, 18, 45, 21, 46, 47, 21, 48, 49, 50, 51, 52 }, order { 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, double, 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 } }, stereo { tetrahedral { center 9, above 1, top 12, bottom 7, below 31, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 9, lbottom 36, right 17, rtop 18, rbottom 45, parity same, type planar }, planar { left 19, ltop 15, lbottom 48, right 21, rtop 18, rbottom 49, 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 }, conformers { { x { { 22332, 10, -4 }, { 31261, 10, -4 }, { -7396, 10, -3 }, { -62732, 10, -4 }, { -1203, 10, -4 }, { -13339, 10, -4 }, { 11759, 10, -4 }, { -2592, 10, -3 }, { 2446, 10, -3 }, { -3809, 10, -3 }, { -50702, 10, -4 }, { 3689, 10, -3 }, { 18357, 10, -4 }, { 3431, 10, -4 }, { 27266, 10, -4 }, { -5408, 10, -4 }, { 45154, 10, -4 }, { 43043, 10, -4 }, { 4184, 10, -3 }, { -62838, 10, -4 }, { 48574, 10, -4 }, { -20176, 10, -4 }, { -3266, 10, -4 }, { 274, 10, -4 }, { -14864, 10, -4 }, { -11455, 10, -4 }, { 10246, 10, -4 }, { 13288, 10, -4 }, { -24271, 10, -4 }, { -2791, 10, -3 }, { 25381, 10, -4 }, { -36047, 10, -4 }, { -39762, 10, -4 }, { -52765, 10, -4 }, { -49259, 10, -4 }, { 39277, 10, -4 }, { 21386, 10, -4 }, { 19975, 10, -4 }, { 185, 10, -3 }, { 297, 10, -4 }, { 23721, 10, -4 }, { 26165, 10, -4 }, { -2021, 10, -4 }, { -4181, 10, -4 }, { 53969, 10, -4 }, { 48441, 10, -4 }, { 32498, 10, -4 }, { 47453, 10, -4 }, { 59232, 10, -4 }, { -21844, 10, -4 }, { -26011, 10, -4 }, { -23941, 10, -4 }, { 38027, 10, -4 }, { -81789, 10, -4 } }, y { { -35503, 10, -4 }, { -41898, 10, -4 }, { -4987, 10, -4 }, { 6188, 10, -4 }, { -17845, 10, -4 }, { -9785, 10, -4 }, { -1429, 10, -3 }, { -13987, 10, -4 }, { -21495, 10, -4 }, { -5742, 10, -4 }, { -961, 10, -3 }, { -16825, 10, -4 }, { 29104, 10, -4 }, { 30163, 10, -4 }, { 28109, 10, -4 }, { 31819, 10, -4 }, { -7036, 10, -4 }, { 884, 10, -4 }, { 26335, 10, -4 }, { -192, 10, -3 }, { 14778, 10, -4 }, { 33544, 10, -4 }, { -28537, 10, -4 }, { -16222, 10, -4 }, { -1128, 10, -3 }, { 894, 10, -4 }, { -16463, 10, -4 }, { -3454, 10, -4 }, { -12723, 10, -4 }, { -24631, 10, -4 }, { -19698, 10, -4 }, { 4913, 10, -4 }, { -7056, 10, -4 }, { -20279, 10, -4 }, { -7653, 10, -4 }, { -21908, 10, -4 }, { 3786, 10, -3 }, { 2034, 10, -3 }, { 38727, 10, -4 }, { 2123, 10, -3 }, { 1997, 10, -3 }, { 37231, 10, -4 }, { 40518, 10, -4 }, { 2306, 10, -3 }, { -4977, 10, -4 }, { -4079, 10, -4 }, { 1168, 10, -4 }, { 35547, 10, -4 }, { 15474, 10, -4 }, { 42621, 10, -4 }, { 34331, 10, -4 }, { 25029, 10, -4 }, { -44407, 10, -4 }, { 58, 10, -4 } }, z { { -3924, 10, -4 }, { 5561, 10, -4 }, { 9422, 10, -4 }, { -6878, 10, -4 }, { 484, 10, -4 }, { -4166, 10, -4 }, { -6849, 10, -4 }, { 3475, 10, -4 }, { -2094, 10, -4 }, { -79, 10, -3 }, { 6876, 10, -4 }, { -9213, 10, -4 }, { -2063, 10, -4 }, { 1221, 10, -4 }, { 10369, 10, -4 }, { -11172, 10, -4 }, { -5217, 10, -4 }, { 737, 10, -3 }, { 7203, 10, -4 }, { 2292, 10, -4 }, { 6072, 10, -4 }, { -798, 10, -3 }, { -831, 10, -4 }, { 11235, 10, -4 }, { -14921, 10, -4 }, { -2606, 10, -4 }, { -17513, 10, -4 }, { -6076, 10, -4 }, { 14245, 10, -4 }, { 1735, 10, -4 }, { 8695, 10, -4 }, { 774, 10, -4 }, { -11555, 10, -4 }, { 5475, 10, -4 }, { 1756, 10, -3 }, { -18537, 10, -4 }, { -7946, 10, -4 }, { -8459, 10, -4 }, { 7892, 10, -4 }, { 6757, 10, -4 }, { 16794, 10, -4 }, { 16368, 10, -4 }, { -16925, 10, -4 }, { -17654, 10, -4 }, { -11244, 10, -4 }, { 15527, 10, -4 }, { 10201, 10, -4 }, { 574, 10, -3 }, { 3924, 10, -4 }, { -2095, 10, -4 }, { -17204, 10, -4 }, { -225, 10, -3 }, { -958, 10, -4 }, { 6343, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00623F6600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 84538, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3558, 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 { "10688039 33 18113899346893152716", "12717326 135 16372665390729963021", "13075007 39 17825121538789294257", "13402501 40 18408881854015729620", "14178342 30 16683146974081761632", "16760501 71 18339645654613183723", "17810953 82 18269557298558573192", "20429552 37 18409730690341348925", "3014063 31 18411138021837548316", "59755656 215 18410574002373999197" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 1413, 10, -2 }, { 515, 10, -2 }, { 99, 10, -2 }, { 2599, 10, -2 }, { 7, 10, -1 }, { 2, 10, -2 }, { -121, 10, -2 }, { -341, 10, -2 }, { -545, 10, -2 }, { 46, 10, -2 }, { -12, 10, -2 }, { 3, 10, -1 }, { 187, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 799057, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2677, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 13, 54, 86, 36, 18, 127, 129, 97, 43, 108, 67, 111, 78, 47, 80, 38, 70, 20, 131, 37, 5, 51, 130, 69, 8, 48, 40, 3, 14, 93, 39, 11, 41, 100, 112, 92, 31, 56, 132, 49, 64, 65, 109, 82, 106, 63, 29, 121, 88, 15, 26, 105, 21, 124, 2, 107, 61, 44, 55, 89, 34, 94, 22, 68, 98, 62, 6, 133, 113, 32, 33, 117, 42, 30, 91, 110, 126, 53, 96, 28, 27, 17, 81, 72, 84, 85, 16, 45, 12, 99, 35, 60, 104, 50, 52, 87, 4, 115, 73, 10, 101, 123, 90, 122, 120, 76, 24, 74, 103, 23, 102, 114, 25, 57, 58, 77, 116, 75, 95, 79, 66, 59, 9, 125, 119, 7, 46, 128, 71, 118, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.28", "11 0.06", "12 -0.29", "15 0.14", "17 -0.29", "18 0.28", "19 -0.29", "2 -0.4", "20 0.66", "21 -0.29", "3 -0.65", "36 0.15", "4 -0.57", "45 0.15", "48 0.15", "49 0.15", "53 0.4", "54 0.5", "9 0.42" } }, { 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 { "7", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 20 anion", "3 5 6 7 hydrophobe", "3 8 10 11 hydrophobe", "5 13 14 15 16 19 hydrophobe" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }