PC-Compounds ::= { { id { id cid 128419 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 3, 9, 10, 13, 4, 11, 12, 14, 15, 16, 17, 27, 18, 28, 19, 29, 20, 30, 31, 32, 33, 34, 17, 18, 21, 17, 19, 22, 23, 20, 24, 20, 25, 26 }, order { single, single, single, double, 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, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 3, top 17, bottom 18, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 19, bottom 17, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 20, bottom 15, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 7, top 16, bottom 20, below 25, parity clockwise, 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 }, conformers { { x { { 27709, 10, -4 }, { -27696, 10, -4 }, { 14368, 10, -4 }, { -1435, 10, -3 }, { 182, 10, -4 }, { 14592, 10, -4 }, { -14377, 10, -4 }, { -84, 10, -4 }, { 39557, 10, -4 }, { 26322, 10, -4 }, { -26816, 10, -4 }, { -39307, 10, -4 }, { 2971, 10, -3 }, { -29732, 10, -4 }, { 1282, 10, -3 }, { -12822, 10, -4 }, { 18, 10, -4 }, { 12811, 10, -4 }, { -12852, 10, -4 }, { -54, 10, -4 }, { 2133, 10, -3 }, { -21327, 10, -4 }, { 87, 10, -4 }, { 21306, 10, -4 }, { -21443, 10, -4 }, { -109, 10, -4 }, { -7744, 10, -4 }, { 23035, 10, -4 }, { -6868, 10, -4 }, { 7925, 10, -4 }, { 48848, 10, -4 }, { 32846, 10, -4 }, { -33698, 10, -4 }, { -48685, 10, -4 } }, y { { -13064, 10, -4 }, { -1306, 10, -3 }, { -719, 10, -3 }, { -7189, 10, -4 }, { 23996, 10, -4 }, { 2696, 10, -3 }, { 27054, 10, -4 }, { -4024, 10, -4 }, { -8617, 10, -4 }, { -28951, 10, -4 }, { -28966, 10, -4 }, { -815, 10, -3 }, { -9206, 10, -4 }, { -9156, 10, -4 }, { 6961, 10, -4 }, { 6966, 10, -4 }, { 10203, 10, -4 }, { 12847, 10, -4 }, { 129, 10, -2 }, { 9684, 10, -4 }, { 11084, 10, -4 }, { 11115, 10, -4 }, { 4354, 10, -4 }, { 9752, 10, -4 }, { 9883, 10, -4 }, { 1572, 10, -3 }, { 25739, 10, -4 }, { 28606, 10, -4 }, { 30695, 10, -4 }, { -5593, 10, -4 }, { -10615, 10, -4 }, { -35036, 10, -4 }, { -34833, 10, -4 }, { -9655, 10, -4 } }, z { { 118, 10, -4 }, { 105, 10, -4 }, { -6779, 10, -4 }, { -6785, 10, -4 }, { -18844, 10, -4 }, { 5893, 10, -4 }, { 6046, 10, -4 }, { 18513, 10, -4 }, { -995, 10, -3 }, { -2557, 10, -4 }, { -2675, 10, -4 }, { -10022, 10, -4 }, { 14482, 10, -4 }, { 14452, 10, -4 }, { -7405, 10, -4 }, { -7457, 10, -4 }, { -15266, 10, -4 }, { 6797, 10, -4 }, { 673, 10, -3 }, { 14605, 10, -4 }, { -12975, 10, -4 }, { -13011, 10, -4 }, { -24551, 10, -4 }, { 12722, 10, -4 }, { 12549, 10, -4 }, { 23773, 10, -4 }, { -242, 10, -2 }, { 1357, 10, -4 }, { 1063, 10, -4 }, { 23797, 10, -4 }, { -7521, 10, -4 }, { 152, 10, -3 }, { 1123, 10, -4 }, { -7575, 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 "0001F5A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -57666, 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 { 86368, 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 { "11680611 10 17486527959417887057", "12553582 1 18413114960855710235", "13024252 1 15288209340532644780", "14817 1 13701506700101028273", "15001771 113 18410577288012963333", "16945 1 18342738515764222017", "20645477 70 18194669583171263407", "21452121 199 18265044924091288915", "21452121 71 18270132308584684108", "21731516 1 18340498823553242427", "22344851 12 16555663956058489633", "23402539 116 17095528357859293606", "23419403 2 17771590578003308033", "23557571 272 18116413874704773656", "81228 2 18189048694618853345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34886, 10, -2 }, { 503, 10, -2 }, { 292, 10, -2 }, { 158, 10, -2 }, { 1, 10, -2 }, { 4, 10, -2 }, { -11, 10, -2 }, { 429, 10, -2 }, { 36, 10, -2 }, { 0, 10, 0 }, { 16, 10, -2 }, { 0, 10, 0 }, { -46, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 682121, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2107, 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, 5, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 1.51", "10 -0.77", "11 -0.77", "12 -0.77", "13 -0.7", "14 -0.7", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 1.51", "20 0.28", "27 0.4", "28 0.4", "29 0.4", "3 -0.55", "30 0.4", "31 0.5", "32 0.5", "33 0.5", "34 0.5", "4 -0.55", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "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 { 52, 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 { "17", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "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", "4 1 9 10 13 anion", "4 2 11 12 14 anion", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }