PC-Compounds ::= { { id { id cid 3154698 }, 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 }, element { cl, o, o, o, o, n, n, n, 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 8, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 20, 21, 21, 22, 23 }, aid2 { 14, 20, 22, 19, 8, 8, 11, 12, 13, 18, 19, 35, 22, 10, 11, 24, 25, 12, 26, 27, 28, 29, 30, 31, 14, 15, 16, 17, 32, 18, 33, 18, 34, 20, 21, 23, 36, 23, 37 }, order { single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, 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, 36, 37 }, conformers { { x { { -32058, 10, -4 }, { 36234, 10, -4 }, { 1443, 10, -3 }, { 68696, 10, -4 }, { 49019, 10, -4 }, { -4624, 10, -3 }, { 9941, 10, -4 }, { 56058, 10, -4 }, { -68443, 10, -4 }, { -68542, 10, -4 }, { -54461, 10, -4 }, { -54428, 10, -4 }, { -3246, 10, -3 }, { -24423, 10, -4 }, { -25388, 10, -4 }, { -10485, 10, -4 }, { -11452, 10, -4 }, { -3999, 10, -4 }, { 18112, 10, -4 }, { 32737, 10, -4 }, { 42918, 10, -4 }, { 49819, 10, -4 }, { 54416, 10, -4 }, { -69692, 10, -4 }, { -76335, 10, -4 }, { -70209, 10, -4 }, { -76271, 10, -4 }, { -51038, 10, -4 }, { -54353, 10, -4 }, { -51282, 10, -4 }, { -54371, 10, -4 }, { -30982, 10, -4 }, { -4652, 10, -4 }, { -7182, 10, -4 }, { 14675, 10, -4 }, { 42591, 10, -4 }, { 64747, 10, -4 } }, y { { 27005, 10, -4 }, { 2152, 10, -4 }, { -25015, 10, -4 }, { 15066, 10, -4 }, { 24895, 10, -4 }, { -37, 10, -4 }, { -1945, 10, -4 }, { 14378, 10, -4 }, { -69, 10, -3 }, { 1377, 10, -4 }, { -6222, 10, -4 }, { 643, 10, -3 }, { -263, 10, -4 }, { 11517, 10, -4 }, { -12616, 10, -4 }, { 10962, 10, -4 }, { -1317, 10, -3 }, { -1381, 10, -4 }, { -13322, 10, -4 }, { -10673, 10, -4 }, { -19295, 10, -4 }, { 1901, 10, -4 }, { -11055, 10, -4 }, { 8942, 10, -4 }, { -7433, 10, -4 }, { -8205, 10, -4 }, { 8377, 10, -4 }, { -3612, 10, -4 }, { -17123, 10, -4 }, { 3685, 10, -4 }, { 17312, 10, -4 }, { -21957, 10, -4 }, { 20146, 10, -4 }, { -23093, 10, -4 }, { 7064, 10, -4 }, { -30084, 10, -4 }, { -14235, 10, -4 } }, z { { 717, 10, -4 }, { 44, 10, -4 }, { -1032, 10, -4 }, { 903, 10, -4 }, { 106, 10, -3 }, { 87, 10, -4 }, { -395, 10, -4 }, { 735, 10, -4 }, { 7809, 10, -4 }, { -7237, 10, -4 }, { 1046, 10, -3 }, { -10138, 10, -4 }, { -3, 10, -3 }, { 225, 10, -4 }, { -417, 10, -4 }, { 99, 10, -4 }, { -542, 10, -4 }, { -284, 10, -4 }, { -751, 10, -4 }, { -493, 10, -4 }, { -719, 10, -4 }, { 177, 10, -4 }, { -279, 10, -4 }, { 12905, 10, -4 }, { 11246, 10, -4 }, { -12307, 10, -4 }, { -10533, 10, -4 }, { 20529, 10, -4 }, { 9353, 10, -4 }, { -20261, 10, -4 }, { -9222, 10, -4 }, { -665, 10, -4 }, { 305, 10, -4 }, { -854, 10, -4 }, { -148, 10, -4 }, { -1142, 10, -4 }, { -292, 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 "0030230A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 742087, 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 { 50837, 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 18040715900572401592", "10595046 47 18341891857672681223", "10638233 991 17632578275079333113", "10835480 77 18261667083164660165", "10906281 52 17988376918139575663", "10968037 39 18411981369358259599", "11101153 10 18412546509582238081", "12107183 9 17545036000983786002", "12236239 1 17988925553040774447", "125118 31 18040999518558932485", "12516196 113 18413108360091810801", "12596602 18 17676203572048343841", "12730499 353 18410579474795427962", "12838862 33 18269257102336799760", "12916748 109 18410014308126847634", "13073987 5 18336827489909071080", "13533116 47 18130506345123758682", "13899415 154 17275106149941700915", "1420 363 18335988588539081123", "14251732 16 18408324406279158139", "14341114 176 18408608054303501182", "14461889 52 18113902705736894234", "14528608 73 18412544297478089974", "14840074 17 18060133241696292509", "14856354 85 16056878057582673069", "15196674 1 18338798896908830142", "16079462 125 17894901924060762645", "16120349 18 18412542137632130041", "17844677 252 18341338773306637536", "18335252 98 18409735096814537283", "19489759 90 16370728098164304567", "20157964 124 18411981356484121478", "21150785 3 16916784123606309917", "21236236 1 18269274574247695249", "21267235 1 18339649940695158950", "21315759 40 16917349203848160094", "21315763 129 18338233744117285900", "21315763 28 18411135801307677654", "21315764 268 18334008359523294588", "21521721 280 18413394245725868731", "21792934 111 18339911628467341553", "220451 1 16702582714623605831", "221357 26 18202566159881181920", "23081809 10 17489869306746516547", "23352939 185 18060421313442492297", "23402539 116 18410570674586572399", "23522609 53 17632035103619251553", "23559900 14 18338509846201030081", "3009799 131 17894345558772357885", "335352 9 18411984651288468878", "34797466 226 17918281947967198556", "350125 39 18341895178025818817", "3545911 37 18409450293490807996", "4073 2 18041002886066539130", "4325135 7 18272368672217478788", "4340502 62 17240482498470830898", "4463277 17 18411700968075841625", "5104073 3 18262238790017931912", "542803 24 17060338509312794467", "54446538 1 18412261697341234378" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43678, 10, -2 }, { 184, 10, -1 }, { 222, 10, -2 }, { 75, 10, -2 }, { 156, 10, -2 }, { 85, 10, -2 }, { 1, 10, -2 }, { 387, 10, -2 }, { 41, 10, -2 }, { 225, 10, -2 }, { 4, 10, -2 }, { -95, 10, -2 }, { -2, 10, -2 }, { 53, 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 { 934919, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2441, 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 "2010.05.05" }, value ivec { 1, 8, 3, 7, 4, 5, 2, 6, 10, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "11 0.37", "12 0.37", "13 0.1", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.12", "19 0.71", "2 -0.28", "20 0.05", "21 -0.15", "22 0.22", "23 -0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "4 -0.52", "5 -0.52", "6 -0.84", "7 -0.55", "8 0.96" } }, { 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 cation", "1 7 donor", "5 2 20 21 22 23 rings", "5 6 9 10 11 12 rings", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 23, 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 } } }