PC-Compounds ::= { { id { id cid 23350110 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 9, 26, 9, 4, 5, 6, 7, 5, 8, 16, 9, 17, 18, 19, 20, 21, 22, 23, 10, 11, 12, 24, 13, 25, 14, 27, 14, 28, 15, 29, 30, 31 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 8, below 16, parity any, type tetrahedral }, tetrahedral { center 5, above 3, top 4, bottom 9, 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 }, conformers { { x { { 39343, 10, -4 }, { 29988, 10, -4 }, { 15613, 10, -4 }, { 7432, 10, -4 }, { 17158, 10, -4 }, { 26389, 10, -4 }, { 911, 10, -3 }, { -7182, 10, -4 }, { 29307, 10, -4 }, { -1627, 10, -3 }, { -11775, 10, -4 }, { -29949, 10, -4 }, { -25455, 10, -4 }, { -34541, 10, -4 }, { -49168, 10, -4 }, { 10318, 10, -4 }, { 13678, 10, -4 }, { 34758, 10, -4 }, { 30355, 10, -4 }, { 22593, 10, -4 }, { 16681, 10, -4 }, { 3508, 10, -4 }, { 2216, 10, -4 }, { -12791, 10, -4 }, { -5053, 10, -4 }, { 47399, 10, -4 }, { -3693, 10, -3 }, { -2892, 10, -3 }, { -53463, 10, -4 }, { -51095, 10, -4 }, { -54375, 10, -4 } }, y { { 10055, 10, -4 }, { 15446, 10, -4 }, { -11336, 10, -4 }, { -2016, 10, -4 }, { 351, 10, -3 }, { -19084, 10, -4 }, { -18756, 10, -4 }, { -341, 10, -4 }, { 10289, 10, -4 }, { -9082, 10, -4 }, { 9976, 10, -4 }, { -7509, 10, -4 }, { 1155, 10, -3 }, { 2807, 10, -4 }, { 4491, 10, -4 }, { -1286, 10, -4 }, { 7493, 10, -4 }, { -20868, 10, -4 }, { -14044, 10, -4 }, { -28823, 10, -4 }, { -22534, 10, -4 }, { -27357, 10, -4 }, { -12607, 10, -4 }, { -17151, 10, -4 }, { 1716, 10, -3 }, { 14566, 10, -4 }, { -14374, 10, -4 }, { 19673, 10, -4 }, { 11135, 10, -4 }, { 8741, 10, -4 }, { -5137, 10, -4 } }, z { { -8225, 10, -4 }, { 11926, 10, -4 }, { -2445, 10, -4 }, { 6004, 10, -4 }, { -4, 10, -1 }, { 4368, 10, -4 }, { -13633, 10, -4 }, { 3616, 10, -4 }, { 871, 10, -4 }, { 958, 10, -3 }, { -4572, 10, -4 }, { 7356, 10, -4 }, { -6798, 10, -4 }, { -834, 10, -4 }, { -3214, 10, -4 }, { 1648, 10, -3 }, { -13477, 10, -4 }, { -2471, 10, -4 }, { 13248, 10, -4 }, { 7653, 10, -4 }, { -20598, 10, -4 }, { -9809, 10, -4 }, { -19514, 10, -4 }, { 15976, 10, -4 }, { -9152, 10, -4 }, { -4912, 10, -4 }, { 12071, 10, -4 }, { -13132, 10, -4 }, { 435, 10, -3 }, { -13123, 10, -4 }, { -2792, 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 "01644B5E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 398012, 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 { 25426, 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 18334010553972066205", "107287 299 18342465845623488030", "11031198 65 18272089396153247196", "11132069 177 18334573594183058665", "11471102 20 18342176652500901584", "11543360 7 17846204571589479885", "12119455 92 18342451577958317544", "12932764 1 18273494589177446819", "13214271 11 18188772872098542695", "13296908 3 18113909247188122915", "13380535 76 18334575762919912771", "13675066 3 13118271586392292365", "13760787 19 17132114633227875645", "14993402 34 15985106327498036009", "15219456 202 18335423452109494739", "15375358 24 18260546732233802525", "15775835 57 18201718487343630206", "16945 1 18189055467787462930", "17846911 113 18113893879784666097", "1813 80 16556238700667144862", "18175812 5 18408044034723829742", "18186145 218 18042686109540256653", "19026448 5 17703789185550918665", "19422 9 15338851862338703629", "19786989 88 18201436956732902183", "200 152 17989203720581268419", "20201158 50 18408606963418685817", "20279233 1 18187369826615974339", "204376 136 18129657651032843576", "20528008 55 18335137592276986987", "20645477 56 18040436594812800493", "20645477 70 18341331089774071847", "21501502 16 18268998578778679889", "21730867 7 18412548708261783694", "22854114 111 18343014497757427016", "23402539 116 18040708216738778391", "23402655 69 18341045234167868757", "23557571 272 18189069723200948667", "23559900 14 18040999514348120378", "2748010 2 18260559900287319827", "296302 2 17313105288803441301", "3060560 45 17917996079159803420", "3286 77 18190738635353487383", "449060 62 18409452491986783172", "5104073 3 18334859377486559441", "69090 78 18335134285358209187", "7364860 26 18337107856984880842", "77492 1 16271930393696323443", "8030462 33 16773802454751698635", "81539 233 18334580165809939478", "8272917 22 17631462176625131839" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29695, 10, -2 }, { 724, 10, -2 }, { 171, 10, -2 }, { 105, 10, -2 }, { 407, 10, -2 }, { 37, 10, -2 }, { -5, 10, -2 }, { -194, 10, -2 }, { -26, 10, -2 }, { -139, 10, -2 }, { -11, 10, -2 }, { -24, 10, -2 }, { 15, 10, -2 }, { 62, 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 { 627221, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1695, 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, 5, 2, 4, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.14", "15 0.14", "16 0.1", "17 0.1", "2 -0.57", "24 0.15", "25 0.15", "26 0.5", "27 0.15", "28 0.15", "3 -0.19", "4 -0.07", "5 -0.1", "6 0.09", "7 0.09", "8 -0.03", "9 0.72" } }, { 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 { 26, 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 { "5", "1 1 acceptor", "1 2 acceptor", "3 1 2 9 anion", "3 3 6 7 hydrophobe", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 15, 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 } } }