PC-Compounds ::= { { id { id cid 69303405 }, 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 { o, n, n, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 9, 5, 9, 10, 12, 31, 32, 13, 19, 6, 21, 22, 13, 23, 24, 8, 9, 14, 11, 12, 11, 25, 26, 15, 17, 16, 27, 16, 28, 29, 18, 30, 20, 33, 20, 34, 35 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 4089, 10, -4 }, { 163, 10, -3 }, { -42926, 10, -4 }, { 21558, 10, -4 }, { 14207, 10, -4 }, { 25137, 10, -4 }, { -15353, 10, -4 }, { -22799, 10, -4 }, { -2341, 10, -4 }, { -6025, 10, -4 }, { -17731, 10, -4 }, { -35014, 10, -4 }, { 28583, 10, -4 }, { -20105, 10, -4 }, { -39736, 10, -4 }, { -32299, 10, -4 }, { 38535, 10, -4 }, { 41461, 10, -4 }, { 2468, 10, -3 }, { 34447, 10, -4 }, { 12369, 10, -4 }, { 17561, 10, -4 }, { 34141, 10, -4 }, { 22076, 10, -4 }, { -2092, 10, -4 }, { -23172, 10, -4 }, { -14488, 10, -4 }, { -49215, 10, -4 }, { -36007, 10, -4 }, { 43933, 10, -4 }, { -51692, 10, -4 }, { -40135, 10, -4 }, { 49187, 10, -4 }, { 18918, 10, -4 }, { 36555, 10, -4 } }, y { { -3891, 10, -4 }, { 14634, 10, -4 }, { 5504, 10, -4 }, { -1176, 10, -4 }, { 20826, 10, -4 }, { 19305, 10, -4 }, { -3104, 10, -4 }, { 3969, 10, -4 }, { 2398, 10, -4 }, { 21289, 10, -4 }, { 1663, 10, -3 }, { -1215, 10, -4 }, { 4897, 10, -4 }, { -15255, 10, -4 }, { -13336, 10, -4 }, { -20333, 10, -4 }, { -13, 10, -2 }, { -14584, 10, -4 }, { -14086, 10, -4 }, { -21172, 10, -4 }, { 3146, 10, -3 }, { 16414, 10, -4 }, { 24648, 10, -4 }, { 24084, 10, -4 }, { 30699, 10, -4 }, { 22397, 10, -4 }, { -20888, 10, -4 }, { -17459, 10, -4 }, { -29763, 10, -4 }, { 3918, 10, -4 }, { 137, 10, -3 }, { 14277, 10, -4 }, { -19797, 10, -4 }, { -18769, 10, -4 }, { -31527, 10, -4 } }, z { { -20108, 10, -4 }, { -6124, 10, -4 }, { 16588, 10, -4 }, { 13082, 10, -4 }, { -10161, 10, -4 }, { 39, 10, -3 }, { -7003, 10, -4 }, { 2543, 10, -4 }, { -11736, 10, -4 }, { 3273, 10, -4 }, { 7729, 10, -4 }, { 6978, 10, -4 }, { 3258, 10, -4 }, { -12062, 10, -4 }, { 1918, 10, -4 }, { -7575, 10, -4 }, { -413, 10, -3 }, { -1249, 10, -4 }, { 15599, 10, -4 }, { 8789, 10, -4 }, { -12148, 10, -4 }, { -19623, 10, -4 }, { -2888, 10, -4 }, { 978, 10, -3 }, { 6976, 10, -4 }, { 15082, 10, -4 }, { -1946, 10, -3 }, { 529, 10, -3 }, { -11488, 10, -4 }, { -11958, 10, -4 }, { 19504, 10, -4 }, { 20699, 10, -4 }, { -682, 10, -3 }, { 2351, 10, -3 }, { 11201, 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 "04217C6D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 637887, 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 { 35546, 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 { "10062212 137 18201158849411413239", "11140007 195 17274834502045458926", "11578080 2 18195219282966557613", "11725454 13 14979393929266010193", "12553582 1 18261667095738182514", "12596599 1 18410283739867983234", "12633257 1 17774721965570498843", "12670546 177 13190346793959342891", "13533116 47 18265615571190899507", "13583140 156 18114755940130343793", "14787075 74 18124030389256148288", "15295992 7 15841541942960116898", "15375462 189 18260831496812648554", "15537594 2 18334868173337241074", "17349148 13 17917986201056775941", "1813 80 18041570160808856238", "18981168 100 11167089362890177220", "20291156 8 18409163307638500944", "20442098 301 18341606014809163074", "20645477 70 17896306090377074303", "21033648 29 14979691995780344195", "212916 134 17203059487043810641", "21475661 188 14189308031888634651", "21731516 1 18188194408818213298", "22112679 90 18200599210656315469", "22445834 79 18410291423738191504", "2255824 54 18044098075617625844", "23419403 2 14400338492935520941", "235170 7 15213022635065189970", "23557571 272 15482121595441486367", "23559900 14 17488486142161107781", "4072396 5 17917716807965369967", "58807428 26 18059310764091630179", "6786 2 16163540275311008932", "7097593 13 18412825793560365232", "90316 7 18343586235420125641" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39078, 10, -2 }, { 786, 10, -2 }, { 243, 10, -2 }, { 146, 10, -2 }, { 11, 10, -2 }, { 25, 10, -2 }, { 4, 10, -2 }, { -39, 10, -1 }, { -209, 10, -2 }, { -66, 10, -2 }, { 0, 10, 0 }, { 23, 10, -2 }, { -21, 10, -2 }, { -138, 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 { 854683, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2098, 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 { 1, 11, 19, 26, 6, 25, 24, 17, 4, 21, 16, 2, 15, 5, 22, 8, 20, 3, 10, 23, 7, 18, 14, 9, 12, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 -0.04", "11 -0.18", "12 0.1", "13 0.17", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.47", "20 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.9", "30 0.15", "31 0.4", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "4 -0.62", "5 0.3", "6 0.14", "7 0.09", "8 0.03", "9 0.54" } }, { 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 { 3, 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 { "7", "1 1 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 2 7 8 9 10 11 rings", "6 4 13 17 18 19 20 rings", "6 7 8 12 14 15 16 rings" } } }, count { heavy-atom 20, 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 2 } } }