PC-Compounds ::= { { id { id cid 440996 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 6, 8, 9, 10, 15, 16, 12, 28, 14, 29, 16, 30, 17, 18, 34, 35, 13, 18, 27, 13, 14, 20, 16, 21, 15, 22, 17, 23, 24, 25, 26, 19, 31, 32, 33 }, order { 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 14, bottom 13, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 16, bottom 12, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 12, bottom 15, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 14, bottom 17, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 5, bottom 13, below 24, parity any, type tetrahedral } }, 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 }, conformers { { x { { 45768, 10, -4 }, { 3222, 10, -4 }, { -23806, 10, -4 }, { 3239, 10, -4 }, { -13815, 10, -4 }, { 3004, 10, -3 }, { -45635, 10, -4 }, { 4591, 10, -3 }, { 51414, 10, -4 }, { 53012, 10, -4 }, { -32985, 10, -4 }, { -15438, 10, -4 }, { -19934, 10, -4 }, { -894, 10, -4 }, { 8095, 10, -4 }, { -9764, 10, -4 }, { 22475, 10, -4 }, { -44562, 10, -4 }, { -56342, 10, -4 }, { -16704, 10, -4 }, { -2144, 10, -3 }, { -326, 10, -4 }, { 8252, 10, -4 }, { -9442, 10, -4 }, { 22781, 10, -4 }, { 2688, 10, -3 }, { -33249, 10, -4 }, { -22775, 10, -4 }, { 11645, 10, -4 }, { -995, 10, -3 }, { -64743, 10, -4 }, { -59284, 10, -4 }, { -53765, 10, -4 }, { 54438, 10, -4 }, { 61072, 10, -4 } }, y { { -5639, 10, -4 }, { -7902, 10, -4 }, { 22768, 10, -4 }, { 28547, 10, -4 }, { -23787, 10, -4 }, { -4702, 10, -4 }, { -7264, 10, -4 }, { -4912, 10, -4 }, { 8854, 10, -4 }, { -17352, 10, -4 }, { -3153, 10, -4 }, { 1363, 10, -3 }, { -622, 10, -4 }, { 15958, 10, -4 }, { 474, 10, -3 }, { -10956, 10, -4 }, { 6067, 10, -4 }, { -623, 10, -3 }, { -8046, 10, -4 }, { 15853, 10, -4 }, { -1711, 10, -4 }, { 16544, 10, -4 }, { 4701, 10, -4 }, { -1136, 10, -3 }, { 5585, 10, -4 }, { 15513, 10, -4 }, { -2502, 10, -4 }, { 21036, 10, -4 }, { 30923, 10, -4 }, { -30393, 10, -4 }, { -12286, 10, -4 }, { 1645, 10, -4 }, { -14855, 10, -4 }, { -6002, 10, -4 }, { 10516, 10, -4 } }, z { { -26, 10, -4 }, { 1086, 10, -4 }, { 4779, 10, -4 }, { -3426, 10, -4 }, { 769, 10, -4 }, { -3773, 10, -4 }, { 13289, 10, -4 }, { 16129, 10, -4 }, { -445, 10, -3 }, { -5986, 10, -4 }, { -5811, 10, -4 }, { -2335, 10, -4 }, { 915, 10, -4 }, { 182, 10, -3 }, { -3461, 10, -4 }, { -3977, 10, -4 }, { 1454, 10, -4 }, { 1097, 10, -4 }, { -8095, 10, -4 }, { -13003, 10, -4 }, { 11729, 10, -4 }, { 12765, 10, -4 }, { -14444, 10, -4 }, { -14942, 10, -4 }, { 1239, 10, -3 }, { -1853, 10, -4 }, { -15948, 10, -4 }, { 14292, 10, -4 }, { 83, 10, -3 }, { -5226, 10, -4 }, { -2524, 10, -4 }, { -12218, 10, -4 }, { -16258, 10, -4 }, { 20854, 10, -4 }, { -4026, 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 "0006BAA400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 33235, 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 { 71141, 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 { "10968037 39 18336831982660880772", "11680986 33 18194119857100211089", "12032990 46 18410294704934813741", "12236239 1 17821447946182157094", "13140716 1 18196376042328628787", "13533116 47 18413387627460969794", "13551218 46 18272091556654146774", "13690532 89 18410011052631106717", "13862211 1 18410851075251863503", "14115302 16 17967820499695420247", "15099037 51 18408601491815136087", "15196674 1 18411702045843789540", "15209294 21 17632028450798818601", "16945 1 18339650035421478493", "18222031 100 18412258454219082132", "19141452 34 17988922309881861783", "200 152 18412259545662871941", "20510252 161 18200877279423403680", "21029758 11 18342173388531835729", "21029758 27 18260834816812117813", "21236236 1 18340771442787624953", "21267235 1 18410301293952832966", "22079108 93 14979947099299232622", "22182313 1 18128828434539501293", "2297311 6 18270691878963287580", "23175994 123 18333450962999367261", "23402539 116 18343860009493555271", "23536379 177 15791724196413287327", "23557571 272 18130235869663509180", "23559900 14 18268709579668177896", "2748010 2 18196656194529031525", "3004659 81 18113617876844093598", "3009799 131 18335972126156113797", "3286 77 17131548448895224081", "43471831 8 18263360287504778450", "4463277 17 18410576193171096101", "5104073 3 18341891832419881944", "5374978 207 18411131455507383232", "59755656 215 18338235951482998295", "9709674 26 18270688563175260286" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33706, 10, -2 }, { 1147, 10, -2 }, { 21, 10, -1 }, { 88, 10, -2 }, { 434, 10, -2 }, { 95, 10, -2 }, { 23, 10, -2 }, { -515, 10, -2 }, { -2, 10, -2 }, { -17, 10, -2 }, { -9, 10, -2 }, { 2, 10, -2 }, { -13, 10, -2 }, { -9, 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 { 658051, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2031, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 47, 23, 25, 61, 63, 45, 21, 54, 29, 56, 11, 6, 66, 50, 64, 49, 39, 53, 37, 28, 60, 65, 16, 9, 62, 2, 22, 27, 57, 40, 59, 34, 67, 17, 15, 32, 13, 52, 46, 58, 18, 42, 24, 12, 48, 5, 41, 14, 10, 4, 43, 44, 30, 19, 55, 51, 35, 20, 26, 8, 38, 3, 7, 33, 31 } } } } }, 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 1.51", "10 -0.7", "11 -0.73", "12 0.28", "13 0.3", "14 0.28", "15 0.28", "16 0.56", "17 0.28", "18 0.57", "19 0.06", "2 -0.56", "27 0.37", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "34 0.5", "35 0.5", "4 -0.68", "5 -0.68", "6 -0.55", "7 -0.57", "8 -0.77", "9 -0.77" } }, { 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 { 62, 10, -1 } }, { 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 { "14", "1 10 acceptor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 8 9 10 anion", "6 2 12 13 14 15 16 rings" } } }, count { heavy-atom 19, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }