PC-Compounds ::= { { id { id cid 57391716 }, 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, 45, 46, 47, 48, 49, 50, 51, 52 }, element { o, o, n, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 7, 40, 17, 49, 5, 11, 13, 6, 7, 8, 12, 6, 9, 26, 27, 28, 11, 29, 10, 30, 31, 10, 32, 33, 34, 35, 36, 37, 14, 15, 16, 38, 39, 17, 41, 18, 42, 19, 43, 44, 20, 20, 45, 21, 22, 46, 23, 47, 24, 48, 25, 50, 25, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 6, top 8, bottom 7, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 9, bottom 6, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 4, bottom 11, below 29, parity clockwise, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -4421, 10, -4 }, { -58136, 10, -4 }, { 9833, 10, -4 }, { -1865, 10, -3 }, { 117, 10, -3 }, { -9284, 10, -4 }, { -9588, 10, -4 }, { -26001, 10, -4 }, { -593, 10, -3 }, { -17312, 10, -4 }, { 262, 10, -3 }, { -29593, 10, -4 }, { 20248, 10, -4 }, { -39042, 10, -4 }, { -30011, 10, -4 }, { 32615, 10, -4 }, { -48912, 10, -4 }, { -39881, 10, -4 }, { 43343, 10, -4 }, { -4933, 10, -3 }, { 52941, 10, -4 }, { 4367, 10, -3 }, { 62865, 10, -4 }, { 53595, 10, -4 }, { 6319, 10, -3 }, { 7436, 10, -4 }, { -4132, 10, -4 }, { -14993, 10, -4 }, { -15508, 10, -4 }, { -33277, 10, -4 }, { -31921, 10, -4 }, { -10091, 10, -4 }, { 1324, 10, -4 }, { -2367, 10, -3 }, { -13411, 10, -4 }, { 9412, 10, -4 }, { -534, 10, -4 }, { 23522, 10, -4 }, { 16613, 10, -4 }, { 184, 10, -4 }, { -38846, 10, -4 }, { -22935, 10, -4 }, { 36634, 10, -4 }, { 30265, 10, -4 }, { -40214, 10, -4 }, { -56967, 10, -4 }, { 5278, 10, -3 }, { 36232, 10, -4 }, { -6419, 10, -3 }, { 70335, 10, -4 }, { 53846, 10, -4 }, { 70915, 10, -4 } }, y { { -10446, 10, -4 }, { -18582, 10, -4 }, { 16438, 10, -4 }, { 7212, 10, -4 }, { 20195, 10, -4 }, { 9491, 10, -4 }, { 2738, 10, -4 }, { 20712, 10, -4 }, { 33656, 10, -4 }, { 33262, 10, -4 }, { 11737, 10, -4 }, { -3417, 10, -4 }, { 6991, 10, -4 }, { -6251, 10, -4 }, { -10157, 10, -4 }, { 8303, 10, -4 }, { -15827, 10, -4 }, { -19731, 10, -4 }, { -153, 10, -3 }, { -22569, 10, -4 }, { 2049, 10, -4 }, { -14204, 10, -4 }, { -7048, 10, -4 }, { -23301, 10, -4 }, { -19723, 10, -4 }, { 21762, 10, -4 }, { 234, 10, -4 }, { 1276, 10, -3 }, { 2207, 10, -4 }, { 22413, 10, -4 }, { 20115, 10, -4 }, { 36966, 10, -4 }, { 41357, 10, -4 }, { 4209, 10, -3 }, { 34411, 10, -4 }, { 6623, 10, -4 }, { 20511, 10, -4 }, { 9148, 10, -4 }, { -3345, 10, -4 }, { -13262, 10, -4 }, { -1163, 10, -4 }, { -8366, 10, -4 }, { 18506, 10, -4 }, { 6741, 10, -4 }, { -24983, 10, -4 }, { -30049, 10, -4 }, { 11887, 10, -4 }, { -17115, 10, -4 }, { -25436, 10, -4 }, { -4265, 10, -4 }, { -33171, 10, -4 }, { -26807, 10, -4 } }, z { { -9347, 10, -4 }, { -14245, 10, -4 }, { -2278, 10, -4 }, { 293, 10, -4 }, { 9041, 10, -4 }, { 12372, 10, -4 }, { -11632, 10, -4 }, { -2497, 10, -4 }, { 6746, 10, -4 }, { -3384, 10, -4 }, { -14189, 10, -4 }, { 2893, 10, -4 }, { 1793, 10, -4 }, { -6967, 10, -4 }, { 15099, 10, -4 }, { -7102, 10, -4 }, { -4624, 10, -4 }, { 17444, 10, -4 }, { -3153, 10, -4 }, { 7582, 10, -4 }, { 6316, 10, -4 }, { -897, 10, -3 }, { 997, 10, -3 }, { -5317, 10, -4 }, { 4155, 10, -4 }, { 17925, 10, -4 }, { 15249, 10, -4 }, { 21173, 10, -4 }, { -20849, 10, -4 }, { 5579, 10, -4 }, { -11715, 10, -4 }, { 16361, 10, -4 }, { 3839, 10, -4 }, { -1921, 10, -4 }, { -1353, 10, -3 }, { -21109, 10, -4 }, { -19881, 10, -4 }, { 12057, 10, -4 }, { 201, 10, -3 }, { -17435, 10, -4 }, { -16565, 10, -4 }, { 23111, 10, -4 }, { -6473, 10, -4 }, { -17691, 10, -4 }, { 26945, 10, -4 }, { 9533, 10, -4 }, { 10931, 10, -4 }, { -1634, 10, -3 }, { -10933, 10, -4 }, { 17346, 10, -4 }, { -984, 10, -3 }, { 7002, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BBA6400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 775509, 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 { 42145, 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 { "10074138 170 17914627050588558216", "11796584 16 17749382728239974331", "11809386 21 18188486865947237306", "12293681 160 17410476702852089289", "12342043 65 17389397218902184731", "12390115 104 8862940597794137729", "12422481 6 17632033952277540415", "12596602 18 16702306758553640082", "12633257 1 16200143309979179930", "12760667 363 18409168809502403515", "12892183 10 14620251731633153261", "13134695 92 18123758814416412045", "13544653 18 18410862078730930236", "13583140 156 17774146904579539584", "13782708 43 17678747967253712179", "14211702 104 18338238155334126594", "14251740 79 17603870005024065347", "14420673 8 17837498449695734598", "14848178 5 18261115192393232138", "14866123 147 18337961091351730249", "14950920 106 16415473874401969714", "15042514 8 18339085891193472417", "15183329 4 16877651366575994335", "15188451 53 18261664905679362402", "15510800 12 18334586749763520762", "15927050 60 18050002191424070929", "17492 89 18340489968148082790", "17857418 61 18413389856148076438", "1813 80 18130241448499238965", "193927 3 18334303075767945570", "21304303 282 17972870364030394229", "21315763 87 17988920102611621418", "21315764 119 16153697700664633578", "21703447 108 18335410310085108504", "22224240 67 9943534033678286823", "23536364 44 18114168732153752813", "23559900 14 17896033429047950621", "25025965 108 18198883852391023254", "3004659 81 17894629283900487682", "3027735 51 18188776041510601362", "314194 84 18269279134595173423", "329604 57 18335143107241835344", "345986 75 17703243912908071552", "34797466 226 16589152817203718741", "4073 2 18266742381862449818", "44062 13 18263367997139567948", "463206 1 18337115690757724731", "5104073 3 18200592498028549376", "5718773 13 18267300023084267359", "5924683 9 18339082592589549664", "59755656 520 18044650893864866245", "6431902 208 18409167697333045370", "7970288 3 18338797934963594467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49777, 10, -2 }, { 141, 10, -1 }, { 329, 10, -2 }, { 137, 10, -2 }, { 157, 10, -1 }, { 166, 10, -2 }, { 11, 10, -2 }, { -1432, 10, -2 }, { 76, 10, -2 }, { -222, 10, -2 }, { 34, 10, -2 }, { -8, 10, -1 }, { -33, 10, -2 }, { 41, 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 { 1072211, 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 "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 6, 24, 37, 32, 29, 13, 16, 23, 9, 30, 31, 22, 19, 28, 33, 10, 2, 12, 14, 34, 35, 5, 21, 17, 7, 25, 11, 36, 20, 8, 26, 18, 27, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.68", "11 0.27", "12 -0.14", "13 0.27", "14 -0.15", "15 -0.15", "16 0.14", "17 0.08", "18 -0.15", "19 -0.14", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.81", "4 0.14", "40 0.4", "41 0.15", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.45", "5 0.27", "50 0.15", "51 0.15", "52 0.15", "7 0.28" } }, { 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 { 54, 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 cation", "6 12 14 15 17 18 20 rings", "6 19 21 22 23 24 25 rings", "6 3 4 5 6 7 11 rings", "6 4 5 6 8 9 10 rings" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }