PC-Compounds ::= { { id { id cid 40650983 }, 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 }, element { s, o, o, o, o, n, n, c, 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 }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24 }, aid2 { 10, 13, 20, 39, 20, 7, 7, 10, 14, 25, 9, 10, 12, 11, 26, 27, 20, 28, 29, 15, 30, 14, 18, 19, 16, 17, 23, 31, 24, 32, 21, 33, 22, 34, 22, 37, 38, 25, 35, 25, 36 }, order { single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 10, right 12, rtop 15, rbottom 30, parity same, type planar } }, 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 }, conformers { { x { { 2624, 10, -3 }, { -5233, 10, -4 }, { -7739, 10, -4 }, { -66116, 10, -4 }, { -6609, 10, -3 }, { 28911, 10, -4 }, { -60039, 10, -4 }, { 5436, 10, -4 }, { 663, 10, -4 }, { 20087, 10, -4 }, { -44, 10, -3 }, { -3385, 10, -4 }, { 42249, 10, -4 }, { 4167, 10, -3 }, { -18042, 10, -4 }, { -25008, 10, -4 }, { -24993, 10, -4 }, { 54441, 10, -4 }, { 53736, 10, -4 }, { -4792, 10, -4 }, { 66234, 10, -4 }, { 6591, 10, -3 }, { -38923, 10, -4 }, { -38907, 10, -4 }, { -45872, 10, -4 }, { -8971, 10, -4 }, { 7562, 10, -4 }, { -7778, 10, -4 }, { 925, 10, -3 }, { -46, 10, -4 }, { -19722, 10, -4 }, { -19705, 10, -4 }, { 5477, 10, -3 }, { 53598, 10, -4 }, { -44016, 10, -4 }, { -43986, 10, -4 }, { 75779, 10, -4 }, { 75185, 10, -4 }, { -8137, 10, -4 } }, y { { 1977, 10, -3 }, { -45027, 10, -4 }, { -36795, 10, -4 }, { 11768, 10, -4 }, { 2924, 10, -4 }, { -5703, 10, -4 }, { 7735, 10, -4 }, { 2007, 10, -4 }, { -1131, 10, -3 }, { 3869, 10, -4 }, { -2194, 10, -3 }, { 11374, 10, -4 }, { 13623, 10, -4 }, { -263, 10, -4 }, { 10422, 10, -4 }, { 14842, 10, -4 }, { 511, 10, -3 }, { 20588, 10, -4 }, { -7408, 10, -4 }, { -35143, 10, -4 }, { 13279, 10, -4 }, { -538, 10, -4 }, { 13953, 10, -4 }, { 4221, 10, -4 }, { 8642, 10, -4 }, { -10266, 10, -4 }, { -1471, 10, -3 }, { -1901, 10, -3 }, { -23455, 10, -4 }, { 20811, 10, -4 }, { 19006, 10, -4 }, { 1659, 10, -4 }, { 31375, 10, -4 }, { -18204, 10, -4 }, { 17494, 10, -4 }, { 35, 10, -4 }, { 18477, 10, -4 }, { -6057, 10, -4 }, { -53559, 10, -4 } }, z { { -2445, 10, -4 }, { 7073, 10, -4 }, { -1397, 10, -3 }, { -9607, 10, -4 }, { 10486, 10, -4 }, { 596, 10, -4 }, { 603, 10, -4 }, { -189, 10, -3 }, { -7294, 10, -4 }, { -1086, 10, -4 }, { 3622, 10, -4 }, { 2158, 10, -4 }, { -648, 10, -4 }, { 867, 10, -4 }, { 1748, 10, -4 }, { -95, 10, -2 }, { 12613, 10, -4 }, { -585, 10, -4 }, { 2502, 10, -4 }, { -2205, 10, -4 }, { 105, 10, -3 }, { 2576, 10, -4 }, { -9882, 10, -4 }, { 12232, 10, -4 }, { 985, 10, -4 }, { -1244, 10, -3 }, { -15145, 10, -4 }, { 11192, 10, -4 }, { 85, 10, -2 }, { 6409, 10, -4 }, { -18042, 10, -4 }, { 21465, 10, -4 }, { -177, 10, -3 }, { 3702, 10, -4 }, { -18808, 10, -4 }, { 20883, 10, -4 }, { 1129, 10, -4 }, { 3836, 10, -4 }, { 3198, 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 "026C48E700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 684542, 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 { 50959, 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 { "10 15 18113613530733439656", "10090160 65 18341049632045425197", "10906281 52 17916883395031159204", "11421498 54 17489030336535257243", "11524674 6 18343585157256525799", "11578080 2 17558256890127292680", "11719270 70 18337946801346644107", "11991303 11 18262242221544476582", "12236239 1 17489307460457447393", "12597179 24 17988932171248164598", "12788726 201 18123735711233776650", "13052359 8 18338802328582918603", "13533116 47 17774723065915316062", "13631057 29 18059567049607357263", "13968360 50 18337384951189985999", "14866123 147 18337951306752182514", "15131766 46 16372998753122278060", "15849732 13 18040437689886978244", "15927050 60 18411134740725900246", "17138139 8 17772158012588525703", "17980427 23 17240209837193987517", "18006028 8 8790885176914579681", "1813 80 11025799738908081442", "18681886 176 18336259123997063145", "19141452 34 18335982060578960620", "19489759 90 16660363666929564749", "20197701 30 18408040697502864994", "204376 136 18411983546236746087", "21033648 29 18338217315847169752", "21033650 10 16772142209854181080", "21054139 6 18272079518562046567", "21236236 1 18341893056106142279", "21267235 1 18338239268009841380", "21344244 181 17703522012030068174", "21521721 280 18341898502082307009", "21781051 124 18115613515706926082", "22224240 67 18412826889420604049", "23558518 356 17755020040683572024", "23559900 14 17458064897504633321", "23569917 315 18342464724506220687", "23569943 247 16771288894288824134", "249057 3 18410576185308817484", "283562 15 18200035027747249928", "3178227 256 18410583889889751481", "335352 9 18411420601664839404", "4258327 124 18043262425559043268", "4340502 62 18412548695234535198", "474229 33 18410294705272306859", "5104073 3 18267293417824661880", "5486654 2 18342460352270950932", "550186 7 16444167739020258951", "59755656 520 18411694413328195799", "6669772 16 18343305829843020254" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4849, 10, -1 }, { 1573, 10, -2 }, { 336, 10, -2 }, { 99, 10, -2 }, { 121, 10, -2 }, { 588, 10, -2 }, { 0, 10, 0 }, { -949, 10, -2 }, { -136, 10, -2 }, { -53, 10, -2 }, { 48, 10, -2 }, { -11, 10, -1 }, { 1, 10, -1 }, { 13, 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 { 1039635, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2692, 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, 22, 11, 21, 13, 19, 3, 4, 17, 7, 9, 14, 16, 20, 8, 15, 10, 23, 12, 5, 18, 6, 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 { "35", "1 -0.08", "10 0.33", "11 0.06", "12 -0.18", "13 0.04", "14 0.23", "15 0.03", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.66", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.13", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.5", "4 -0.52", "5 -0.52", "6 -0.57", "7 0.91", "8 -0.09", "9 0.14" } }, { 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 { 6, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 acceptor", "3 2 3 20 anion", "5 1 6 10 13 14 rings", "6 13 14 18 19 21 22 rings", "6 15 16 17 23 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }