PC-Compounds ::= { { id { id cid 1154287 }, 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 { br, o, n, n, n, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 18, 24, 44, 6, 12, 36, 12, 14, 16, 13, 14, 7, 8, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 11, 32, 33, 34, 35, 13, 15, 17, 20, 21, 18, 37, 19, 38, 19, 39, 22, 40, 23, 41, 24, 42, 24, 43 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, 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, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 59612, 10, -4 }, { -57326, 10, -4 }, { 3675, 10, -4 }, { 19388, 10, -4 }, { 6056, 10, -4 }, { -8298, 10, -4 }, { -6711, 10, -4 }, { -11256, 10, -4 }, { 3254, 10, -4 }, { -1274, 10, -4 }, { -132, 10, -4 }, { 6579, 10, -4 }, { -1458, 10, -4 }, { 18587, 10, -4 }, { -15774, 10, -4 }, { 314, 10, -2 }, { 30888, 10, -4 }, { 42998, 10, -4 }, { 42568, 10, -4 }, { -22716, 10, -4 }, { -22866, 10, -4 }, { -36666, 10, -4 }, { -36814, 10, -4 }, { -43715, 10, -4 }, { -17091, 10, -4 }, { -3611, 10, -4 }, { -16483, 10, -4 }, { -21324, 10, -4 }, { -11302, 10, -4 }, { 13396, 10, -4 }, { 3282, 10, -4 }, { -4469, 10, -4 }, { 8593, 10, -4 }, { -9608, 10, -4 }, { 7557, 10, -4 }, { 11229, 10, -4 }, { 3102, 10, -3 }, { 30712, 10, -4 }, { 51922, 10, -4 }, { -17375, 10, -4 }, { -17653, 10, -4 }, { -41923, 10, -4 }, { -42249, 10, -4 }, { -60419, 10, -4 } }, y { { 2089, 10, -4 }, { -12585, 10, -4 }, { 10984, 10, -4 }, { -6301, 10, -4 }, { -23656, 10, -4 }, { 17976, 10, -4 }, { 22771, 10, -4 }, { 29627, 10, -4 }, { 34286, 10, -4 }, { 41116, 10, -4 }, { 45807, 10, -4 }, { -206, 10, -3 }, { -12591, 10, -4 }, { -19708, 10, -4 }, { -12585, 10, -4 }, { 516, 10, -4 }, { -26622, 10, -4 }, { -6042, 10, -4 }, { -2012, 10, -3 }, { -15732, 10, -4 }, { -9434, 10, -4 }, { -15728, 10, -4 }, { -9432, 10, -4 }, { -12578, 10, -4 }, { 11632, 10, -4 }, { 14564, 10, -4 }, { 26177, 10, -4 }, { 33467, 10, -4 }, { 26152, 10, -4 }, { 30685, 10, -4 }, { 37894, 10, -4 }, { 49501, 10, -4 }, { 38064, 10, -4 }, { 5038, 10, -3 }, { 53578, 10, -4 }, { 16978, 10, -4 }, { 1097, 10, -3 }, { -37086, 10, -4 }, { -25422, 10, -4 }, { -18209, 10, -4 }, { -7007, 10, -4 }, { -18197, 10, -4 }, { -6978, 10, -4 }, { -14981, 10, -4 } }, z { { -3494, 10, -4 }, { -257, 10, -4 }, { -6243, 10, -4 }, { -1464, 10, -4 }, { 3147, 10, -4 }, { -1973, 10, -4 }, { 1249, 10, -3 }, { -11469, 10, -4 }, { 13845, 10, -4 }, { -10028, 10, -4 }, { 4441, 10, -4 }, { -2692, 10, -4 }, { 1, 10, -2 }, { 2163, 10, -4 }, { 8, 10, -4 }, { -3236, 10, -4 }, { 4119, 10, -4 }, { -1383, 10, -4 }, { 243, 10, -3 }, { -117, 10, -2 }, { 11625, 10, -4 }, { -11789, 10, -4 }, { 11534, 10, -4 }, { -172, 10, -4 }, { -2738, 10, -4 }, { 19059, 10, -4 }, { 16153, 10, -4 }, { -9371, 10, -4 }, { -21873, 10, -4 }, { 11731, 10, -4 }, { 24194, 10, -4 }, { -16325, 10, -4 }, { -137, 10, -2 }, { 7547, 10, -4 }, { 5204, 10, -4 }, { -9435, 10, -4 }, { -6051, 10, -4 }, { 6953, 10, -4 }, { 3927, 10, -4 }, { -20845, 10, -4 }, { 20856, 10, -4 }, { -20974, 10, -4 }, { 20617, 10, -4 }, { -9162, 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 "00119CEF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 554559, 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 { 45788, 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 { "10165383 225 16962143565646601989", "10670039 82 18263380148567107732", "1100329 8 18194405726018375962", "11045515 52 18408880741919503671", "11578080 2 17773004550114715241", "12160290 23 17905354847682779461", "12236239 1 18131354115770474443", "12516196 113 18411136965185993987", "12553582 1 18340477945801891990", "12643181 29 17116639840297450526", "12741549 16 17603856836717711109", "12788726 201 18262231128065599778", "13004483 165 18339353068133987755", "13134695 92 18410008879536053623", "13140716 1 18338517422016626161", "13540713 5 17898577467438197546", "13590594 115 18410296891991364281", "13690498 29 18055650425548406838", "138480 1 14879750348432675261", "13899415 154 18339374070365679546", "13911987 19 18042983123688006918", "13965767 371 17410529514122323795", "14347332 77 18269844116912827134", "14955137 171 18196672867154873975", "15439362 3 18050563251334036193", "15927050 60 17476082805291741190", "16087824 20 18266741269567030349", "167882 2 17977103788307200029", "16988056 13 18191565619192064397", "17357779 13 18339066147217548845", "17980427 23 17775297058176934201", "1813 80 18271259282180811439", "18785283 64 17901107743818525545", "19427546 62 17400924094126469237", "20510252 161 18338235968926182610", "20600515 1 17968679166932550839", "20642791 178 17467636331282570284", "21049683 271 18189060969841094581", "21641784 216 18188506700370201724", "22907989 373 18196082253522444516", "23175994 123 18260552246919374983", "23352939 185 18201443609806023128", "23402539 116 18342738528807912382", "23558518 356 17973169422270677298", "23559900 14 18116147960743340147", "25147074 1 18043256730680282538", "283562 15 18335422309954422090", "3091708 16 9282449350755879225", "350125 39 18338239246286981178", "352729 6 17836916807215926686", "469060 322 18335995207231540376", "474 4 17981034542486775579", "5104073 3 18192420872082798754", "5171179 24 18128798889217599553", "532947 4 17979915235423758548", "7164475 11 18266177241080503854", "7471813 234 18059287768968160897", "81228 2 18192730959023267531", "84936 182 17696474357861085793" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47904, 10, -2 }, { 893, 10, -2 }, { 492, 10, -2 }, { 115, 10, -2 }, { 429, 10, -2 }, { 763, 10, -2 }, { 7, 10, -2 }, { -75, 10, -1 }, { -6, 10, -1 }, { -7, 10, -1 }, { 22, 10, -2 }, { -7, 10, -1 }, { 48, 10, -2 }, { -35, 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 { 1034501, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2697, 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, 5, 2, 10, 6, 7, 11, 8, 9, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.11", "12 -0.07", "13 0.17", "14 0.14", "15 0.05", "16 -0.18", "17 -0.11", "18 0.11", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "3 -0.85", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.45", "5 -0.57", "6 0.37" } }, { 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 { 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 { "9", "1 1 hydrophobe", "1 2 donor", "1 3 cation", "1 3 donor", "3 4 5 14 cation", "5 4 5 12 13 14 rings", "6 15 20 21 22 23 24 rings", "6 4 14 16 17 18 19 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 24, 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 } } }