PC-Compounds ::= { { id { id cid 36937 }, 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 }, element { o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 11, 22, 12, 23, 7, 8, 19, 5, 7, 13, 14, 6, 9, 8, 10, 15, 16, 17, 18, 11, 20, 12, 21, 12 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double } }, 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 }, conformers { { x { { -30305, 10, -4 }, { -30138, 10, -4 }, { 3045, 10, -3 }, { 18684, 10, -4 }, { 5715, 10, -4 }, { 5815, 10, -4 }, { 30722, 10, -4 }, { 18864, 10, -4 }, { -6502, 10, -4 }, { -633, 10, -3 }, { -18531, 10, -4 }, { -18445, 10, -4 }, { 20071, 10, -4 }, { 18126, 10, -4 }, { 39936, 10, -4 }, { 30847, 10, -4 }, { 20397, 10, -4 }, { 18257, 10, -4 }, { 38977, 10, -4 }, { -6553, 10, -4 }, { -6255, 10, -4 }, { -28424, 10, -4 }, { -28145, 10, -4 } }, y { { -13768, 10, -4 }, { 13991, 10, -4 }, { 6543, 10, -4 }, { -14798, 10, -4 }, { -7132, 10, -4 }, { 693, 10, -3 }, { -6279, 10, -4 }, { 14486, 10, -4 }, { -13976, 10, -4 }, { 13915, 10, -4 }, { -692, 10, -3 }, { 7006, 10, -4 }, { -18448, 10, -4 }, { -23524, 10, -4 }, { -11635, 10, -4 }, { -466, 10, -3 }, { 1807, 10, -3 }, { 23259, 10, -4 }, { 11742, 10, -4 }, { -24848, 10, -4 }, { 24786, 10, -4 }, { -23307, 10, -4 }, { 23507, 10, -4 } }, z { { 424, 10, -4 }, { -42, 10, -3 }, { 3563, 10, -4 }, { 607, 10, -4 }, { 8, 10, -3 }, { -105, 10, -4 }, { -3463, 10, -4 }, { -686, 10, -4 }, { 366, 10, -4 }, { -378, 10, -4 }, { 203, 10, -4 }, { -192, 10, -4 }, { 10864, 10, -4 }, { -6009, 10, -4 }, { -927, 10, -4 }, { -14317, 10, -4 }, { -10942, 10, -4 }, { 5853, 10, -4 }, { 151, 10, -3 }, { 714, 10, -4 }, { -739, 10, -4 }, { 685, 10, -4 }, { -688, 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 "0000904900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 241377, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30472, 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 { "10608611 8 18411696595214020080", "11206711 2 18407478864335659215", "12032990 46 18410300245432296883", "12524768 44 18268434520739448982", "12897270 3 18410855447422647046", "12932764 1 17603581876947775292", "13380535 21 18338811021627828535", "13380535 76 18339357466322735159", "13897977 150 18411132507094025029", "14325111 11 18410855468829100036", "15775835 57 18261962846985504044", "16945 1 18266180728023833078", "17844478 74 18187939416493857331", "17990270 104 18411139130202568750", "193761 8 15744444496217820271", "19973954 147 18411140238035073284", "20201158 50 18341612564565854206", "20871998 184 18201441406424678455", "21501502 16 18410012139009899662", "2334 1 18410856589715116645", "23402655 69 18268977706055435669", "23463225 33 18335419062869079032", "23552423 10 18333453157400516742", "23559900 14 18341898429938294342", "2748010 2 18410855460159810479", "369184 2 18202563994547472304", "5084963 1 18271810154628011386", "528886 8 18338793425125743928", "53812653 166 18341326721607436136", "63268167 104 18338802204139175832", "6333449 129 18411697677550605247" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23023, 10, -2 }, { 46, 10, -1 }, { 181, 10, -2 }, { 61, 10, -2 }, { 5, 10, -2 }, { 1, 10, -2 }, { -1, 10, -2 }, { -5, 10, -2 }, { -4, 10, -2 }, { -24, 10, -2 }, { 1, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { 11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 492782, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1268, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.53", "10 -0.15", "11 0.08", "12 0.08", "19 0.36", "2 -0.53", "20 0.15", "21 0.15", "22 0.45", "23 0.45", "3 -0.9", "4 0.14", "5 -0.14", "6 -0.14", "7 0.27", "8 0.41", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 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 { "6", "1 1 donor", "1 2 donor", "1 3 cation", "1 3 donor", "6 3 4 5 6 7 8 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 12, 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 18 } } }