PC-Compounds ::= { { id { id cid 299379 }, 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 }, element { cl, cl, o, n, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20 }, aid2 { 19, 21, 7, 34, 8, 14, 33, 7, 9, 10, 22, 8, 11, 12, 23, 8, 13, 24, 11, 25, 26, 12, 27, 28, 29, 30, 31, 32, 15, 16, 17, 18, 35, 19, 36, 20, 37, 38, 39, 40, 41, 42, 43, 21, 21, 44 }, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 5, bottom 8, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 6, bottom 7, below 24, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 38882, 10, -4 }, { 52751, 10, -4 }, { -5463, 10, -4 }, { -8449, 10, -4 }, { -13347, 10, -4 }, { -28538, 10, -4 }, { -5694, 10, -4 }, { -14463, 10, -4 }, { -17111, 10, -4 }, { -26607, 10, -4 }, { -27376, 10, -4 }, { -34673, 10, -4 }, { 9137, 10, -4 }, { -16711, 10, -4 }, { 16605, 10, -4 }, { 15075, 10, -4 }, { -18339, 10, -4 }, { -10426, 10, -4 }, { 301, 10, -2 }, { 28567, 10, -4 }, { 3608, 10, -3 }, { -7581, 10, -4 }, { -35567, 10, -4 }, { -15667, 10, -4 }, { -8325, 10, -4 }, { -21328, 10, -4 }, { -32472, 10, -4 }, { -24778, 10, -4 }, { -37139, 10, -4 }, { -24622, 10, -4 }, { -34768, 10, -4 }, { -45116, 10, -4 }, { -6961, 10, -4 }, { -305, 10, -4 }, { -26594, 10, -4 }, { 11988, 10, -4 }, { 9773, 10, -4 }, { -22284, 10, -4 }, { -8775, 10, -4 }, { -25469, 10, -4 }, { -9471, 10, -4 }, { -16583, 10, -4 }, { -443, 10, -4 }, { 33078, 10, -4 } }, y { { 1747, 10, -3 }, { -2984, 10, -4 }, { -12096, 10, -4 }, { 14705, 10, -4 }, { -20404, 10, -4 }, { 645, 10, -4 }, { -8604, 10, -4 }, { 4439, 10, -4 }, { -16634, 10, -4 }, { -2317, 10, -3 }, { -5244, 10, -4 }, { -10192, 10, -4 }, { -7056, 10, -4 }, { 2666, 10, -3 }, { 3181, 10, -4 }, { -15882, 10, -4 }, { 32256, 10, -4 }, { 36988, 10, -4 }, { 4603, 10, -4 }, { -14461, 10, -4 }, { -4218, 10, -4 }, { -29716, 10, -4 }, { 9016, 10, -4 }, { 8341, 10, -4 }, { -13595, 10, -4 }, { -25326, 10, -4 }, { -3066, 10, -3 }, { -27446, 10, -4 }, { -9097, 10, -4 }, { 2376, 10, -4 }, { -6794, 10, -4 }, { -1208, 10, -3 }, { 1115, 10, -3 }, { -20287, 10, -4 }, { 24851, 10, -4 }, { 9974, 10, -4 }, { -24054, 10, -4 }, { 42479, 10, -4 }, { 32745, 10, -4 }, { 26542, 10, -4 }, { 33064, 10, -4 }, { 46035, 10, -4 }, { 39924, 10, -4 }, { -21431, 10, -4 } }, z { { -12606, 10, -4 }, { 8298, 10, -4 }, { -20149, 10, -4 }, { 4204, 10, -4 }, { 888, 10, -4 }, { 1159, 10, -4 }, { -6104, 10, -4 }, { -4388, 10, -4 }, { 15382, 10, -4 }, { -6646, 10, -4 }, { 15351, 10, -4 }, { -7902, 10, -4 }, { -2564, 10, -4 }, { 4449, 10, -4 }, { -834, 10, -3 }, { 6424, 10, -4 }, { -9656, 10, -4 }, { 13749, 10, -4 }, { -5105, 10, -4 }, { 9659, 10, -4 }, { 3896, 10, -4 }, { 634, 10, -4 }, { 1061, 10, -4 }, { -14554, 10, -4 }, { 21156, 10, -4 }, { 20574, 10, -4 }, { -1175, 10, -4 }, { -1657, 10, -3 }, { 18558, 10, -4 }, { 22722, 10, -4 }, { -18329, 10, -4 }, { -5137, 10, -4 }, { 13627, 10, -4 }, { -21146, 10, -4 }, { 8767, 10, -4 }, { -15472, 10, -4 }, { 11157, 10, -4 }, { -9244, 10, -4 }, { -14992, 10, -4 }, { -15679, 10, -4 }, { 23937, 10, -4 }, { 14261, 10, -4 }, { 10308, 10, -4 }, { 16679, 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 "0004917300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 669463, 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 { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 18411130368627677410", "11132069 177 18059583481191895035", "11578080 2 17756111795231368029", "12553582 1 18340216296230176072", "12788726 201 18411430509157943537", "13027679 85 18191596461098339369", "13140716 1 18266746955026713120", "133893 2 17693103272395215065", "13583140 156 17170407199486266449", "14081887 123 18342163467304939176", "14142880 1 17969493814885938365", "14178342 30 18190165816224713418", "14223421 5 18261681406516198886", "14251751 93 18267888124233474108", "14787075 74 17539992974959855862", "14955137 171 17695387967168423435", "15442244 35 18190456052855579842", "16752209 62 18338509746820273879", "16945 1 18411990139090926695", "18981168 100 17558004847960015428", "192875 21 18187638133244119236", "19868273 325 18270402814257287607", "200 152 18261099824810589878", "20510252 161 18341327786653655145", "20715895 44 17972586698625585277", "21524375 3 17905045850687582793", "21731228 192 17975985262706055217", "2306618 200 17988925552423596475", "23402539 116 18272642468267703775", "23557571 272 18131346393444903096", "23558518 356 18192716644040019515", "23559900 14 18187917430809424562", "2748010 2 17836383557182740951", "350125 39 17838071316137246107", "4340502 62 17686627840709585673", "7097593 13 18044091259620376674", "81228 2 18338532849755470033", "90316 7 18342179981227169697" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42506, 10, -2 }, { 704, 10, -2 }, { 34, 10, -1 }, { 145, 10, -2 }, { 877, 10, -2 }, { 363, 10, -2 }, { 2, 10, -2 }, { -82, 10, -2 }, { 48, 10, -2 }, { -255, 10, -2 }, { 53, 10, -2 }, { -25, 10, -2 }, { 8, 10, -2 }, { -107, 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 { 884991, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2462, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 4, 9, 7, 14, 15, 6, 3, 2, 8, 13, 5, 10, 11, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "13 -0.14", "14 0.27", "15 -0.15", "16 -0.15", "19 0.18", "2 -0.18", "20 -0.15", "21 0.18", "3 -0.68", "33 0.36", "34 0.4", "36 0.15", "37 0.15", "4 -0.9", "44 0.15", "7 0.42", "8 0.27" } }, { 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 { 42, 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 { "7", "1 3 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "3 14 17 18 hydrophobe", "6 13 15 16 19 20 21 rings", "8 5 6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }