PC-Compounds ::= { { id { id cid 40632043 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { f, o, o, o, o, n, n, n, n, n, n, c, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 36, 15, 20, 26, 29, 27, 29, 12, 16, 20, 13, 15, 42, 9, 10, 23, 30, 11, 30, 14, 15, 37, 17, 18, 19, 22, 38, 39, 21, 40, 41, 43, 44, 45, 46, 47, 48, 49, 50, 51, 23, 24, 25, 52, 53, 54, 55, 56, 26, 57, 28, 58, 27, 28, 59, 60, 61, 31, 32, 33, 34, 62, 35, 63, 36, 64, 36, 65 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 15, bottom 14, below 37, parity counterclockwise, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -9487, 10, -3 }, { 39576, 10, -4 }, { -6699, 10, -4 }, { 6139, 10, -3 }, { 50253, 10, -4 }, { 11481, 10, -4 }, { 2172, 10, -3 }, { -24096, 10, -4 }, { -33695, 10, -4 }, { -27666, 10, -4 }, { -40479, 10, -4 }, { 1769, 10, -3 }, { 29179, 10, -4 }, { 2475, 10, -3 }, { 27639, 10, -4 }, { 19989, 10, -4 }, { 1981, 10, -3 }, { 35056, 10, -4 }, { 40492, 10, -4 }, { -1809, 10, -4 }, { 27785, 10, -4 }, { 31193, 10, -4 }, { -10087, 10, -4 }, { 41422, 10, -4 }, { 21288, 10, -4 }, { 48167, 10, -4 }, { 41808, 10, -4 }, { 28353, 10, -4 }, { 62642, 10, -4 }, { -43775, 10, -4 }, { -56937, 10, -4 }, { -66934, 10, -4 }, { -59755, 10, -4 }, { -79748, 10, -4 }, { -72568, 10, -4 }, { -82565, 10, -4 }, { 10133, 10, -4 }, { 32554, 10, -4 }, { 17528, 10, -4 }, { 13422, 10, -4 }, { 26215, 10, -4 }, { 11706, 10, -4 }, { 15386, 10, -4 }, { 11543, 10, -4 }, { 25122, 10, -4 }, { 42517, 10, -4 }, { 27208, 10, -4 }, { 40007, 10, -4 }, { 48299, 10, -4 }, { 36644, 10, -4 }, { 45456, 10, -4 }, { 23824, 10, -4 }, { 3939, 10, -3 }, { 35317, 10, -4 }, { -11441, 10, -4 }, { -5578, 10, -4 }, { 46836, 10, -4 }, { 10738, 10, -4 }, { 2339, 10, -3 }, { 70042, 10, -4 }, { 66236, 10, -4 }, { -65044, 10, -4 }, { -52214, 10, -4 }, { -87536, 10, -4 }, { -74771, 10, -4 } }, y { { 261, 10, -4 }, { -19101, 10, -4 }, { 6907, 10, -4 }, { 23856, 10, -4 }, { 45148, 10, -4 }, { -4533, 10, -4 }, { -33705, 10, -4 }, { 2189, 10, -4 }, { -3203, 10, -4 }, { 12843, 10, -4 }, { 14734, 10, -4 }, { -1224, 10, -3 }, { -44525, 10, -4 }, { -3342, 10, -4 }, { -21739, 10, -4 }, { -1358, 10, -4 }, { -56419, 10, -4 }, { -39777, 10, -4 }, { -48727, 10, -4 }, { 229, 10, -4 }, { 11301, 10, -4 }, { -11349, 10, -4 }, { -341, 10, -3 }, { 10639, 10, -4 }, { 23726, 10, -4 }, { 22539, 10, -4 }, { 34698, 10, -4 }, { 35629, 10, -4 }, { 38207, 10, -4 }, { 4994, 10, -4 }, { 3774, 10, -4 }, { 12754, 10, -4 }, { -639, 10, -3 }, { 11568, 10, -4 }, { -7578, 10, -4 }, { 1401, 10, -4 }, { -18166, 10, -4 }, { 2826, 10, -4 }, { 3652, 10, -4 }, { 405, 10, -4 }, { -9573, 10, -4 }, { -34859, 10, -4 }, { -59924, 10, -4 }, { -53657, 10, -4 }, { -64842, 10, -4 }, { -31859, 10, -4 }, { -35909, 10, -4 }, { -48045, 10, -4 }, { -41143, 10, -4 }, { -50943, 10, -4 }, { -57778, 10, -4 }, { -1775, 10, -3 }, { -17654, 10, -4 }, { -4549, 10, -4 }, { -14245, 10, -4 }, { 526, 10, -4 }, { 1302, 10, -4 }, { 24345, 10, -4 }, { 45229, 10, -4 }, { 41441, 10, -4 }, { 40942, 10, -4 }, { 20777, 10, -4 }, { -13561, 10, -4 }, { 18554, 10, -4 }, { -15489, 10, -4 } }, z { { -14256, 10, -4 }, { 2539, 10, -4 }, { -9259, 10, -4 }, { -1778, 10, -4 }, { -3603, 10, -4 }, { -61, 10, -4 }, { 35, 10, -4 }, { 11757, 10, -4 }, { 4112, 10, -4 }, { 19064, 10, -4 }, { 16153, 10, -4 }, { 10404, 10, -4 }, { -5956, 10, -4 }, { 2066, 10, -3 }, { 3828, 10, -4 }, { -11579, 10, -4 }, { -8358, 10, -4 }, { -19288, 10, -4 }, { 3499, 10, -4 }, { -104, 10, -4 }, { -9487, 10, -4 }, { 31894, 10, -4 }, { 12131, 10, -4 }, { -653, 10, -3 }, { -10549, 10, -4 }, { -4714, 10, -4 }, { -5756, 10, -4 }, { -8667, 10, -4 }, { -1093, 10, -4 }, { 7203, 10, -4 }, { 1676, 10, -4 }, { 542, 10, -3 }, { -7453, 10, -4 }, { 39, 10, -4 }, { -12833, 10, -4 }, { -9088, 10, -4 }, { 15658, 10, -4 }, { 16208, 10, -4 }, { 25036, 10, -4 }, { -20219, 10, -4 }, { -15164, 10, -4 }, { 132, 10, -3 }, { 1041, 10, -4 }, { -15007, 10, -4 }, { -12926, 10, -4 }, { -18114, 10, -4 }, { -25897, 10, -4 }, { -24516, 10, -4 }, { 4577, 10, -4 }, { 13524, 10, -4 }, { -2, 10, -2 }, { 36853, 10, -4 }, { 28338, 10, -4 }, { 39421, 10, -4 }, { 12824, 10, -4 }, { 21276, 10, -4 }, { -6012, 10, -4 }, { -13008, 10, -4 }, { -9512, 10, -4 }, { -8504, 10, -4 }, { 8894, 10, -4 }, { 12508, 10, -4 }, { -10599, 10, -4 }, { 295, 10, -3 }, { -1994, 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 "026BFEEB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 96625, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61052, 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 { "10411042 1 17976259037555944810", "10595046 47 18342741806637968905", "10835480 77 18261111911565550305", "10952577 141 17389686381981697252", "11297750 10 17605546653267285334", "11505856 67 16745958735981138444", "11621639 208 17899121729351209373", "12166972 35 18269554932163293315", "12522641 68 17907591564336550860", "13150687 139 18058466433756164148", "13533116 47 18272649000960388163", "13540713 5 17844543123510068081", "1361 4 18412262866280026271", "14150023 79 18410300228779617542", "15001296 14 18335697218433032923", "15082195 135 18412827980026124211", "15183329 4 18409726275716615037", "15276724 80 18410010997694208053", "15320295 44 18343018879394404127", "15420108 30 18192144013815498682", "15484559 13 18411710885451422974", "15684393 108 18341604963587090631", "15705408 1 18122932861913274236", "19319366 153 18272090538820230942", "20157964 124 18408325501437945621", "20554085 129 18200021980089960776", "20721686 124 18335701663512940918", "21033648 29 16298385760906653729", "21304303 282 17910953875009681278", "21403212 168 18114454669728656184", "23559900 14 18336555923469645243", "255183 451 18126853685966008646", "27425 322 18198346363076631532", "3411729 13 18040998479429878784", "38695281 34 18338240496064266634", "394071 54 18186526496850086673", "4093350 32 18334292067877529229", "4149490 64 18260834813108105211", "4403749 210 17903924696925623016", "4516262 110 18410852204643886917", "5470011 282 18409724072635321391", "6058803 2 17843421595668955745", "9831232 110 18267582395772219399" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68023, 10, -2 }, { 2047, 10, -2 }, { 631, 10, -2 }, { 177, 10, -2 }, { 5753, 10, -2 }, { 614, 10, -2 }, { 111, 10, -2 }, { -1037, 10, -2 }, { -581, 10, -2 }, { -182, 10, -1 }, { -247, 10, -2 }, { -43, 10, -2 }, { 61, 10, -2 }, { -157, 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 { 1459337, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3787, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 80, 108, 69, 122, 99, 66, 28, 118, 24, 107, 124, 112, 57, 113, 125, 106, 85, 74, 87, 131, 11, 71, 51, 83, 52, 100, 46, 111, 123, 7, 23, 13, 78, 93, 81, 65, 63, 109, 38, 14, 29, 20, 97, 95, 68, 70, 35, 36, 27, 3, 121, 9, 30, 61, 54, 129, 67, 18, 89, 104, 116, 42, 33, 16, 59, 102, 25, 86, 60, 40, 58, 130, 90, 17, 4, 77, 101, 115, 26, 72, 6, 15, 127, 84, 53, 8, 128, 103, 82, 34, 48, 91, 22, 88, 64, 73, 5, 79, 56, 96, 39, 117, 32, 98, 10, 21, 105, 75, 37, 50, 114, 47, 76, 120, 19, 43, 49, 62, 94, 45, 126, 110, 119, 41, 12, 55, 44, 2, 92 } } } } }, 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 -0.19", "10 -0.42", "11 -0.23", "12 0.36", "13 0.3", "15 0.57", "16 0.44", "2 -0.57", "20 0.57", "21 -0.14", "23 0.32", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.56", "3 -0.57", "30 0.46", "31 0.05", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.19", "4 -0.36", "42 0.37", "5 -0.36", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.73", "8 0.58", "9 -0.71" } }, { 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 { 116, 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 { "12", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "3 9 11 30 cation", "4 13 17 18 19 hydrophobe", "5 4 5 26 27 29 rings", "5 8 9 10 11 30 rings", "6 21 24 25 26 27 28 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }