PC-Compounds ::= { { id { id cid 17477 }, 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 }, element { i, i, i, i, i, i, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 28, 29, 30, 31 }, aid2 { 18, 19, 24, 25, 28, 29, 20, 21, 26, 27, 32, 42, 33, 43, 32, 33, 16, 26, 38, 17, 27, 39, 18, 24, 19, 25, 22, 23, 26, 34, 35, 27, 36, 37, 28, 32, 29, 33, 30, 31, 30, 31, 40, 41 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -53735, 10, -4 }, { 53765, 10, -4 }, { -3748, 10, -3 }, { 37479, 10, -4 }, { -93524, 10, -4 }, { 93519, 10, -4 }, { -42, 10, -4 }, { -22267, 10, -4 }, { 22267, 10, -4 }, { -82162, 10, -4 }, { 82167, 10, -4 }, { -89317, 10, -4 }, { 89341, 10, -4 }, { -35578, 10, -4 }, { 35476, 10, -4 }, { -48574, 10, -4 }, { 48587, 10, -4 }, { -58415, 10, -4 }, { 58431, 10, -4 }, { -11667, 10, -4 }, { 11686, 10, -4 }, { -7132, 10, -3 }, { 71332, 10, -4 }, { -5164, 10, -3 }, { 51645, 10, -4 }, { -23664, 10, -4 }, { 23675, 10, -4 }, { -74386, 10, -4 }, { 74389, 10, -4 }, { -64546, 10, -4 }, { 64546, 10, -4 }, { -81723, 10, -4 }, { 81738, 10, -4 }, { -10991, 10, -4 }, { -12972, 10, -4 }, { 10965, 10, -4 }, { 12947, 10, -4 }, { -35222, 10, -4 }, { 35144, 10, -4 }, { -66936, 10, -4 }, { 66931, 10, -4 }, { -8915, 10, -3 }, { 89158, 10, -4 } }, y { { -20666, 10, -4 }, { 20642, 10, -4 }, { 31014, 10, -4 }, { -31003, 10, -4 }, { 11571, 10, -4 }, { -11554, 10, -4 }, { 4, 10, -4 }, { 2507, 10, -4 }, { -2495, 10, -4 }, { -22352, 10, -4 }, { 22357, 10, -4 }, { -11705, 10, -4 }, { 11688, 10, -4 }, { 3952, 10, -4 }, { -3948, 10, -4 }, { 5403, 10, -4 }, { -5408, 10, -4 }, { -4005, 10, -4 }, { 3998, 10, -4 }, { 1311, 10, -4 }, { -1324, 10, -4 }, { -2479, 10, -4 }, { 2477, 10, -4 }, { 16339, 10, -4 }, { -16334, 10, -4 }, { 267, 10, -3 }, { -2672, 10, -4 }, { 8456, 10, -4 }, { -8449, 10, -4 }, { 17866, 10, -4 }, { -17855, 10, -4 }, { -12285, 10, -4 }, { 12279, 10, -4 }, { 10255, 10, -4 }, { -7575, 10, -4 }, { -1028, 10, -3 }, { 7571, 10, -4 }, { -3, 10, -4 }, { 25, 10, -4 }, { 26401, 10, -4 }, { -26383, 10, -4 }, { -28901, 10, -4 }, { 28904, 10, -4 } }, z { { 18277, 10, -4 }, { 18312, 10, -4 }, { -10262, 10, -4 }, { -10271, 10, -4 }, { -1533, 10, -3 }, { -15373, 10, -4 }, { 1941, 10, -4 }, { -11453, 10, -4 }, { -11413, 10, -4 }, { -5152, 10, -4 }, { -5143, 10, -4 }, { 13613, 10, -4 }, { 13602, 10, -4 }, { 7921, 10, -4 }, { 7992, 10, -4 }, { 2864, 10, -4 }, { 2875, 10, -4 }, { 5896, 10, -4 }, { 5907, 10, -4 }, { 986, 10, -3 }, { 9913, 10, -4 }, { 83, 10, -3 }, { 826, 10, -4 }, { -5233, 10, -4 }, { -524, 10, -3 }, { 739, 10, -4 }, { 777, 10, -4 }, { -7269, 10, -4 }, { -7288, 10, -4 }, { -103, 10, -2 }, { -1032, 10, -3 }, { 3951, 10, -4 }, { 3948, 10, -4 }, { 16154, 10, -4 }, { 16137, 10, -4 }, { 16183, 10, -4 }, { 16186, 10, -4 }, { 17301, 10, -4 }, { 17366, 10, -4 }, { -16611, 10, -4 }, { -16644, 10, -4 }, { -3029, 10, -4 }, { -302, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000444500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1415908, 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 { 96565, 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 18410851070787792442", "10299344 5 15769775753689006554", "10391435 84 18187365437117212779", "10677351 14 18410013212773134831", "11135926 11 12751235861856962941", "11315181 36 16226054392747154721", "12082328 90 17988926630877346273", "12089408 11 16153427242209789880", "12758862 11 18335425702825404523", "13811026 1 18410291397778210820", "14118638 360 18337671897463927625", "14294032 229 16732977596475859583", "14512766 119 17897440584815014725", "150020 25 18410575071778177040", "15064986 266 18200878375505487393", "15183329 4 16630520717911519556", "15328684 2 16516512318478970448", "15419008 47 18412256225237518921", "15419008 91 18261658342779956485", "15461852 350 18113623386944145431", "15510794 2 18410012122342129754", "1577012 14 17095799928710140977", "15840311 113 18342461452848014340", "1754911 235 18335136484117558565", "17686467 74 18040998466692871141", "18335252 98 18413110558571948931", "21792965 169 17346609577720156800", "335507 130 18410291449412803293", "4073 2 18335424551684907019", "44280117 145 18340485660591414159", "44880568 143 18263366901781061165", "4625314 4 18410856585409593347", "4874694 18 18333445430976527563", "636775 8 17458635558153323539", "6691757 9 16588317072719302489", "67123 10 18410573993741385733" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69969, 10, -2 }, { 3776, 10, -2 }, { 284, 10, -2 }, { 166, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { 22, 10, -2 }, { 1, 10, -2 }, { -691, 10, -2 }, { 0, 10, 0 }, { -32, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 603, 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 { 1356601, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4376, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 61, 70, 14, 3, 69, 4, 22, 97, 67, 103, 27, 92, 80, 101, 65, 34, 74, 12, 93, 36, 41, 13, 7, 91, 44, 2, 6, 57, 95, 35, 45, 55, 98, 39, 64, 59, 100, 90, 10, 28, 26, 73, 37, 86, 89, 11, 105, 15, 52, 43, 53, 81, 75, 42, 17, 18, 104, 79, 63, 102, 77, 19, 82, 76, 9, 84, 23, 31, 33, 21, 51, 49, 40, 25, 94, 87, 78, 88, 66, 71, 46, 16, 72, 56, 54, 47, 62, 24, 83, 38, 32, 58, 5, 85, 30, 68, 20, 48, 96, 60, 50, 29, 8, 99 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 -0.65", "11 -0.65", "12 -0.57", "13 -0.57", "14 -0.55", "15 -0.55", "16 0.12", "17 0.12", "18 0.08", "19 0.08", "2 -0.08", "20 0.34", "21 0.34", "22 0.09", "23 0.09", "24 0.08", "25 0.08", "26 0.57", "27 0.57", "28 0.08", "29 0.08", "3 -0.08", "30 -0.15", "31 -0.15", "32 0.63", "33 0.63", "38 0.37", "39 0.37", "4 -0.08", "40 0.15", "41 0.15", "42 0.5", "43 0.5", "5 -0.08", "6 -0.08", "7 -0.56", "8 -0.57", "9 -0.57" } }, { 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 { 1, 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 { "19", "1 1 hydrophobe", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 donor", "1 15 donor", "1 2 hydrophobe", "1 3 hydrophobe", "1 4 hydrophobe", "1 5 hydrophobe", "1 6 hydrophobe", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 10 12 32 anion", "3 11 13 33 anion", "6 16 18 22 24 28 30 rings", "6 17 19 23 25 29 31 rings" } } }, count { heavy-atom 33, 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 3 } } }