PC-Compounds ::= { { id { id cid 493591 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 14, 16, 14, 17, 12, 35, 13, 36, 15, 37, 18, 42, 19, 43, 20, 44, 21, 45, 22, 46, 23, 47, 13, 14, 24, 15, 25, 26, 16, 27, 20, 28, 18, 19, 29, 21, 30, 22, 31, 32, 33, 23, 34, 38, 39, 40, 41 }, order { 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, 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 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 15, bottom 12, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 2, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 13, bottom 16, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 15, bottom 20, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 18, bottom 19, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 17, bottom 21, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 7, top 17, bottom 22, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 9, top 23, bottom 18, below 34, parity counterclockwise, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -16803, 10, -4 }, { -258, 10, -4 }, { -9347, 10, -4 }, { -37619, 10, -4 }, { -44764, 10, -4 }, { 21309, 10, -4 }, { 1302, 10, -4 }, { -24283, 10, -4 }, { 37222, 10, -4 }, { 14095, 10, -4 }, { 61207, 10, -4 }, { -17362, 10, -4 }, { -28419, 10, -4 }, { -8688, 10, -4 }, { -3608, 10, -3 }, { -26483, 10, -4 }, { 11989, 10, -4 }, { 23662, 10, -4 }, { 1299, 10, -3 }, { -33802, 10, -4 }, { 37447, 10, -4 }, { 1361, 10, -3 }, { 49076, 10, -4 }, { -2195, 10, -3 }, { -24372, 10, -4 }, { -2498, 10, -4 }, { -42379, 10, -4 }, { -21206, 10, -4 }, { 12106, 10, -4 }, { 23743, 10, -4 }, { 21555, 10, -4 }, { -41086, 10, -4 }, { -38976, 10, -4 }, { 39409, 10, -4 }, { -4764, 10, -4 }, { -41305, 10, -4 }, { -3926, 10, -3 }, { 2243, 10, -3 }, { 4657, 10, -4 }, { 4977, 10, -3 }, { 48196, 10, -4 }, { 2148, 10, -3 }, { 1238, 10, -4 }, { -18458, 10, -4 }, { 45878, 10, -4 }, { 22105, 10, -4 }, { 62241, 10, -4 } }, y { { 2613, 10, -4 }, { -3376, 10, -4 }, { -29921, 10, -4 }, { -26532, 10, -4 }, { 108, 10, -3 }, { -20166, 10, -4 }, { 23519, 10, -4 }, { 28835, 10, -4 }, { -326, 10, -3 }, { 33819, 10, -4 }, { -5532, 10, -4 }, { -1981, 10, -3 }, { -15692, 10, -4 }, { -7886, 10, -4 }, { -3596, 10, -4 }, { 756, 10, -3 }, { 1949, 10, -4 }, { -6471, 10, -4 }, { 16918, 10, -4 }, { 19064, 10, -4 }, { -2147, 10, -4 }, { 19745, 10, -4 }, { -10712, 10, -4 }, { -24193, 10, -4 }, { -13707, 10, -4 }, { -11638, 10, -4 }, { -6687, 10, -4 }, { 11659, 10, -4 }, { 1392, 10, -4 }, { -6114, 10, -4 }, { 21595, 10, -4 }, { 23733, 10, -4 }, { 15717, 10, -4 }, { 8354, 10, -4 }, { -25944, 10, -4 }, { -28593, 10, -4 }, { 4185, 10, -4 }, { 15316, 10, -4 }, { 16033, 10, -4 }, { -10644, 10, -4 }, { -21057, 10, -4 }, { -20956, 10, -4 }, { 22281, 10, -4 }, { 24789, 10, -4 }, { -286, 10, -4 }, { 37184, 10, -4 }, { 355, 10, -3 } }, z { { 12718, 10, -4 }, { -3171, 10, -4 }, { -2663, 10, -4 }, { -7831, 10, -4 }, { -11254, 10, -4 }, { -3, 10, -2 }, { 332, 10, -3 }, { 14036, 10, -4 }, { 16122, 10, -4 }, { -18929, 10, -4 }, { 2271, 10, -4 }, { 3343, 10, -4 }, { -6357, 10, -4 }, { 7414, 10, -4 }, { -96, 10, -3 }, { 3393, 10, -4 }, { 1862, 10, -4 }, { -3557, 10, -4 }, { -1702, 10, -4 }, { 10251, 10, -4 }, { 1833, 10, -4 }, { -16707, 10, -4 }, { -313, 10, -3 }, { 12292, 10, -4 }, { -16349, 10, -4 }, { 15667, 10, -4 }, { 747, 10, -3 }, { -5317, 10, -4 }, { 1283, 10, -3 }, { -14501, 10, -4 }, { 3268, 10, -4 }, { 3558, 10, -4 }, { 19303, 10, -4 }, { -56, 10, -3 }, { -10264, 10, -4 }, { 927, 10, -4 }, { -18645, 10, -4 }, { -21405, 10, -4 }, { -21791, 10, -4 }, { -14049, 10, -4 }, { 326, 10, -4 }, { 9391, 10, -4 }, { 12964, 10, -4 }, { 20687, 10, -4 }, { 19409, 10, -4 }, { -1456, 10, -3 }, { -1047, 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 "0007881700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 665625, 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 { 106693, 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 { "10756046 5 18191024710408788751", "11315181 36 18410292523845872986", "12553582 1 17967813825859353352", "12788726 201 17986133970485693809", "13009979 54 18338807804718747745", "13140716 1 18267876149658976435", "13583140 156 16702012063698564982", "14178342 30 18413109433285470002", "14181834 199 18115033029586444148", "15420108 30 17835800798983030161", "15442244 35 18410016554484420676", "16945 1 18270409394315925243", "17349148 13 18411979191113670630", "17492 89 18192993952914732042", "17980427 23 18201723950658653428", "1813 80 17968106278819925932", "18981168 100 15937551435794447469", "192875 21 18341890822780878365", "200 152 16988839479871740131", "20600515 1 18338530659591272188", "21267235 1 18412553123272379915", "21501502 16 18265624349623718749", "23402539 116 18201714042516585455", "23419403 2 17979314790184511556", "23557571 272 17632582621506913561", "23558518 356 18189909784211991827", "23559900 14 18129932481473478160", "23598291 2 18334303105816853628", "25147074 1 18266477549145883521", "2748010 2 17471306054223860397", "312423 11 18191319366793234763", "34934 24 18188209776000253946", "350125 39 18337117847289378993", "6992083 37 18335427828744635181", "7471813 234 18199178675554909780", "74978 22 17969224597524266170", "7615 1 18339657744455491921", "81228 2 18190751834215086864", "9981440 41 17325491497865821584" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40877, 10, -2 }, { 886, 10, -2 }, { 322, 10, -2 }, { 127, 10, -2 }, { 767, 10, -2 }, { 111, 10, -2 }, { -14, 10, -2 }, { -277, 10, -2 }, { 28, 10, -2 }, { -16, 10, -1 }, { -76, 10, -2 }, { -8, 10, -2 }, { 82, 10, -2 }, { -171, 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 { 813026, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2389, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 19, 12, 44, 56, 43, 45, 47, 30, 54, 24, 32, 58, 5, 22, 57, 38, 49, 3, 53, 21, 20, 10, 28, 46, 33, 39, 26, 8, 36, 15, 52, 4, 2, 23, 34, 51, 16, 37, 40, 31, 41, 13, 35, 18, 27, 55, 42, 6, 29, 11, 7, 25, 9, 50, 14, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.56", "10 -0.68", "11 -0.68", "12 0.28", "13 0.28", "14 0.56", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.28", "22 0.28", "23 0.28", "3 -0.68", "35 0.4", "36 0.4", "37 0.4", "4 -0.68", "42 0.4", "43 0.4", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 92, 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 { "21", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 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 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 1 12 13 14 15 16 rings" } } }, count { heavy-atom 23, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }