PC-Compounds ::= { { id { id cid 54734653 }, 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 }, element { s, s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 14, 15, 15, 17, 17, 18, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 11, 13, 13, 18, 19, 26, 14, 39, 16, 20, 10, 16, 28, 17, 20, 32, 25, 11, 12, 14, 13, 25, 15, 16, 29, 19, 21, 20, 30, 31, 22, 23, 33, 24, 34, 24, 35, 36, 27, 37, 38, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { -14027, 10, -4 }, { -626, 10, -3 }, { 28685, 10, -4 }, { -23288, 10, -4 }, { -40667, 10, -4 }, { 17778, 10, -4 }, { -30706, 10, -4 }, { 21219, 10, -4 }, { -21315, 10, -4 }, { -24283, 10, -4 }, { -22038, 10, -4 }, { -19455, 10, -4 }, { -136, 10, -2 }, { -26029, 10, -4 }, { -32252, 10, -4 }, { -34945, 10, -4 }, { 27384, 10, -4 }, { 10875, 10, -4 }, { 30987, 10, -4 }, { 17053, 10, -4 }, { 29831, 10, -4 }, { 37037, 10, -4 }, { 35881, 10, -4 }, { 39484, 10, -4 }, { -20483, 10, -4 }, { 20247, 10, -4 }, { 12889, 10, -4 }, { -32271, 10, -4 }, { -35564, 10, -4 }, { 1661, 10, -3 }, { 11139, 10, -4 }, { 19778, 10, -4 }, { 27365, 10, -4 }, { 3998, 10, -3 }, { 37797, 10, -4 }, { 44212, 10, -4 }, { 1292, 10, -3 }, { 26414, 10, -4 }, { -26587, 10, -4 }, { 7001, 10, -4 }, { 19979, 10, -4 }, { 622, 10, -3 } }, y { { 2269, 10, -4 }, { 31384, 10, -4 }, { -18183, 10, -4 }, { -26901, 10, -4 }, { -19504, 10, -4 }, { 30343, 10, -4 }, { -1773, 10, -4 }, { 8889, 10, -4 }, { 35662, 10, -4 }, { 2911, 10, -4 }, { -5665, 10, -4 }, { 16043, 10, -4 }, { 17086, 10, -4 }, { -19267, 10, -4 }, { -23861, 10, -4 }, { -14949, 10, -4 }, { 1944, 10, -4 }, { 25963, 10, -4 }, { -11461, 10, -4 }, { 22146, 10, -4 }, { 8634, 10, -4 }, { -18176, 10, -4 }, { 192, 10, -3 }, { -11486, 10, -4 }, { 2688, 10, -3 }, { -29656, 10, -4 }, { -31195, 10, -4 }, { 4678, 10, -4 }, { -34162, 10, -4 }, { 34313, 10, -4 }, { 17831, 10, -4 }, { 3315, 10, -4 }, { 18983, 10, -4 }, { -28593, 10, -4 }, { 7118, 10, -4 }, { -16709, 10, -4 }, { -28648, 10, -4 }, { -38509, 10, -4 }, { -359, 10, -2 }, { -22244, 10, -4 }, { -32428, 10, -4 }, { -39858, 10, -4 } }, z { { -20441, 10, -4 }, { -1901, 10, -3 }, { -10695, 10, -4 }, { -18545, 10, -4 }, { 25211, 10, -4 }, { 556, 10, -4 }, { 14325, 10, -4 }, { -8377, 10, -4 }, { 17463, 10, -4 }, { 2953, 10, -4 }, { -7619, 10, -4 }, { 619, 10, -4 }, { -11816, 10, -4 }, { -7463, 10, -4 }, { 3522, 10, -4 }, { 15324, 10, -4 }, { 2306, 10, -4 }, { -21848, 10, -4 }, { 938, 10, -4 }, { -8567, 10, -4 }, { 14298, 10, -4 }, { 11561, 10, -4 }, { 24923, 10, -4 }, { 23555, 10, -4 }, { 9923, 10, -4 }, { -9977, 10, -4 }, { -23117, 10, -4 }, { 22006, 10, -4 }, { 4295, 10, -4 }, { -25995, 10, -4 }, { -2915, 10, -3 }, { -16767, 10, -4 }, { 16171, 10, -4 }, { 10621, 10, -4 }, { 34266, 10, -4 }, { 31821, 10, -4 }, { -1871, 10, -4 }, { -8091, 10, -4 }, { -16879, 10, -4 }, { -25325, 10, -4 }, { -3137, 10, -3 }, { -2288, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03432F3D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 661647, 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 { 50818, 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 { "11552529 35 18199160976527471776", "12156800 1 13963904669323701350", "12363563 72 17821718451285009650", "12422481 6 18122655806943447977", "12553582 1 18268717284385579455", "12596599 1 18187655643409262080", "12712778 12 17107895436953104394", "13383661 66 8776637589310209211", "14178342 30 18271235028706023810", "14848160 33 17751070521401061683", "150020 26 17698192584886678115", "17138139 8 16180730675765511055", "17974551 9 17342102494267479240", "20775530 9 18041277763471744968", "21421861 104 17974321929763253625", "3187 122 18335138661755862559", "345986 75 18265908015450495409", "392239 28 17767669926061580104", "469060 322 16532787534944179264", "5283178 26 17692545411360952029", "6287921 2 18272377515840120758", "70634741 139 17114121971607434822" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52493, 10, -2 }, { 723, 10, -2 }, { 454, 10, -2 }, { 272, 10, -2 }, { 288, 10, -2 }, { 126, 10, -2 }, { 29, 10, -2 }, { -441, 10, -2 }, { 496, 10, -2 }, { -16, 10, -1 }, { -145, 10, -2 }, { 11, 10, -2 }, { -48, 10, -2 }, { 45, 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 { 1103876, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2951, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 30, 55, 10, 87, 125, 160, 52, 69, 102, 45, 96, 31, 47, 81, 123, 76, 72, 14, 120, 92, 140, 103, 61, 111, 44, 11, 65, 26, 109, 19, 95, 2, 42, 149, 91, 12, 79, 143, 135, 85, 25, 110, 126, 28, 161, 66, 74, 145, 49, 90, 130, 29, 138, 88, 3, 70, 105, 53, 34, 147, 73, 113, 35, 139, 124, 68, 151, 80, 131, 141, 46, 106, 134, 37, 59, 89, 4, 107, 136, 153, 129, 13, 21, 41, 119, 43, 114, 127, 156, 38, 104, 98, 20, 17, 163, 132, 7, 8, 100, 23, 51, 128, 75, 77, 99, 108, 142, 5, 83, 40, 150, 155, 154, 115, 117, 112, 57, 122, 133, 94, 22, 60, 16, 101, 32, 63, 152, 27, 78, 18, 167, 146, 137, 158, 97, 157, 50, 144, 39, 6, 162, 33, 86, 166, 84, 54, 116, 56, 58, 71, 9, 15, 148, 118, 82, 48, 24, 159, 64, 121, 93, 165, 164, 67, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 0.06", "11 -0.01", "12 0.02", "13 0.1", "14 0.12", "15 -0.14", "16 0.62", "17 0.12", "18 0.29", "19 0.08", "2 -0.29", "20 0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "26 0.28", "28 0.37", "29 0.15", "3 -0.36", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "39 0.45", "4 -0.53", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.55", "9 -0.56" } }, { 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 { 7, 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 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 1 10 11 12 13 rings", "6 17 19 21 22 23 24 rings", "6 7 10 11 14 15 16 rings" } } }, count { heavy-atom 27, 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 27 } } }