PC-Compounds ::= { { id { id cid 70468173 }, 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 }, element { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16 }, aid2 { 13, 10, 33, 10, 5, 7, 10, 17, 6, 18, 19, 8, 20, 21, 9, 11, 12, 22, 23, 13, 14, 15, 24, 25, 26, 27, 16, 28, 29, 30, 16, 31, 32 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 10, below 17, 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 }, conformers { { x { { 44413, 10, -4 }, { -16535, 10, -4 }, { -3285, 10, -4 }, { -6593, 10, -4 }, { -17786, 10, -4 }, { -3105, 10, -3 }, { 7377, 10, -4 }, { -42058, 10, -4 }, { 18143, 10, -4 }, { -8375, 10, -4 }, { 9298, 10, -4 }, { -55021, 10, -4 }, { 3083, 10, -3 }, { 15907, 10, -4 }, { 21984, 10, -4 }, { 32752, 10, -4 }, { -7651, 10, -4 }, { -19548, 10, -4 }, { -14848, 10, -4 }, { -34597, 10, -4 }, { -29391, 10, -4 }, { -44113, 10, -4 }, { -38508, 10, -4 }, { 1233, 10, -4 }, { -59081, 10, -4 }, { -62507, 10, -4 }, { -53402, 10, -4 }, { 9704, 10, -4 }, { 25052, 10, -4 }, { 11087, 10, -4 }, { 23494, 10, -4 }, { 42576, 10, -4 }, { -17695, 10, -4 } }, y { { 2485, 10, -4 }, { 25269, 10, -4 }, { 1723, 10, -3 }, { 3723, 10, -4 }, { -6579, 10, -4 }, { -2771, 10, -4 }, { -2098, 10, -4 }, { -1322, 10, -3 }, { 2542, 10, -4 }, { 15895, 10, -4 }, { -12238, 10, -4 }, { -9861, 10, -4 }, { -2959, 10, -4 }, { 1342, 10, -3 }, { -17738, 10, -4 }, { -131, 10, -2 }, { 6953, 10, -4 }, { -7752, 10, -4 }, { -16398, 10, -4 }, { 6823, 10, -4 }, { -1404, 10, -4 }, { -14287, 10, -4 }, { -22972, 10, -4 }, { -15971, 10, -4 }, { -326, 10, -4 }, { -17637, 10, -4 }, { -9127, 10, -4 }, { 2145, 10, -3 }, { 18472, 10, -4 }, { 9342, 10, -4 }, { -25599, 10, -4 }, { -17488, 10, -4 }, { 33009, 10, -4 } }, z { { -13887, 10, -4 }, { 2732, 10, -4 }, { 19267, 10, -4 }, { -777, 10, -4 }, { 1831, 10, -4 }, { -4877, 10, -4 }, { 1008, 10, -4 }, { -2848, 10, -4 }, { -655, 10, -3 }, { 8208, 10, -4 }, { 10392, 10, -4 }, { -10058, 10, -4 }, { -4725, 10, -4 }, { -16591, 10, -4 }, { 12218, 10, -4 }, { 4659, 10, -4 }, { -11199, 10, -4 }, { 12601, 10, -4 }, { -2107, 10, -4 }, { -952, 10, -4 }, { -15634, 10, -4 }, { 7869, 10, -4 }, { -6389, 10, -4 }, { 16622, 10, -4 }, { -6537, 10, -4 }, { -825, 10, -3 }, { -20859, 10, -4 }, { -1248, 10, -3 }, { -19793, 10, -4 }, { -25539, 10, -4 }, { 19559, 10, -4 }, { 621, 10, -3 }, { 8645, 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 "0433424D00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 339946, 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 { 30506, 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 { "11471102 20 17676203584917797774", "11578080 2 18120060988659890172", "12553582 1 18201710791311277847", "12633257 1 13398632753444707055", "13538477 17 18197499515188617608", "13583140 156 16627396911442382290", "14115302 16 18334293218870995735", "14576447 43 18333729143272269511", "15848700 24 17774998012183021375", "16752209 62 18342454799215645959", "16945 1 18334305292108194530", "17844478 74 15769775710934493008", "18186145 218 14923944518515980783", "18222031 100 17489580195433836063", "19784866 140 18412270531704243415", "200 152 18334014990567612487", "20369508 70 18200299048540604903", "20645477 70 17821722815067351443", "20671657 53 17895749604223086127", "22112679 90 18199771196648736537", "228727 97 18410866459776822752", "23184049 59 10159713368841369711", "23402539 116 18201444661666705086", "23402655 69 17821723940548905551", "23419403 2 17904436892928572032", "23557571 272 17560810900428871116", "23598291 2 18116435830002694510", "2748010 2 17391385131286759524", "3060560 45 17749105621229458638", "31174 14 15913319195998266666", "3286 77 18340758253238140042", "57096353 35 18333741212298871126", "603831 33 18407760326359038702", "7164475 11 18264766571518801389", "77492 1 18263651671128633920" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3194, 10, -1 }, { 819, 10, -2 }, { 197, 10, -2 }, { 143, 10, -2 }, { 787, 10, -2 }, { 5, 10, -1 }, { -24, 10, -2 }, { -311, 10, -2 }, { 457, 10, -2 }, { -1, 10, -1 }, { -64, 10, -2 }, { -28, 10, -2 }, { 49, 10, -2 }, { -15, 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 { 639005, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1892, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 47, 63, 54, 66, 56, 70, 65, 71, 64, 14, 74, 62, 69, 22, 77, 68, 41, 75, 80, 55, 18, 43, 58, 45, 26, 6, 49, 38, 73, 23, 76, 36, 20, 48, 12, 25, 46, 1, 53, 57, 52, 7, 61, 35, 67, 79, 3, 72, 2, 51, 60, 30, 59, 39, 42, 33, 78, 31, 19, 34, 27, 16, 37, 29, 9, 28, 24, 40, 13, 17, 44, 50, 11, 32, 8, 10, 21, 15, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.18", "10 0.66", "11 -0.15", "13 0.18", "14 0.14", "15 -0.15", "16 -0.15", "2 -0.65", "24 0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.5", "4 0.2", "7 -0.14", "9 -0.14" } }, { 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 { 5, 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 { "6", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 10 anion", "4 4 5 6 8 hydrophobe", "6 7 9 11 13 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }