PC-Compounds ::= { { id { id cid 49771552 }, 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 }, element { f, f, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 25, 25, 25 }, aid2 { 13, 14, 10, 11, 24, 25, 24, 11, 12, 29, 11, 15, 9, 10, 26, 27, 13, 14, 15, 16, 17, 18, 19, 28, 22, 30, 23, 31, 21, 32, 21, 33, 22, 23, 24, 36, 34, 35, 37, 38, 39 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 3588, 10, -3 }, { 56571, 10, -4 }, { 13532, 10, -4 }, { -71302, 10, -4 }, { -67688, 10, -4 }, { -9519, 10, -4 }, { 3345, 10, -4 }, { 36704, 10, -4 }, { 4601, 10, -3 }, { 22943, 10, -4 }, { 2069, 10, -4 }, { -2297, 10, -3 }, { 44997, 10, -4 }, { 55524, 10, -4 }, { 1672, 10, -3 }, { -26729, 10, -4 }, { -32514, 10, -4 }, { 53496, 10, -4 }, { 64026, 10, -4 }, { -4958, 10, -3 }, { 63011, 10, -4 }, { -40034, 10, -4 }, { -45819, 10, -4 }, { -63452, 10, -4 }, { -85218, 10, -4 }, { 36788, 10, -4 }, { 40885, 10, -4 }, { 21085, 10, -4 }, { -8082, 10, -4 }, { -19696, 10, -4 }, { -29723, 10, -4 }, { 52702, 10, -4 }, { 71432, 10, -4 }, { -42759, 10, -4 }, { -52902, 10, -4 }, { 69629, 10, -4 }, { -90093, 10, -4 }, { -89757, 10, -4 }, { -86514, 10, -4 } }, y { { -21753, 10, -4 }, { 20746, 10, -4 }, { -1494, 10, -4 }, { -8035, 10, -4 }, { 11627, 10, -4 }, { -4311, 10, -4 }, { 14605, 10, -4 }, { 5264, 10, -4 }, { -373, 10, -4 }, { 7655, 10, -4 }, { 3371, 10, -4 }, { -2688, 10, -4 }, { -13764, 10, -4 }, { 7864, 10, -4 }, { 17405, 10, -4 }, { 8344, 10, -4 }, { -12128, 10, -4 }, { -18919, 10, -4 }, { 2711, 10, -4 }, { 498, 10, -4 }, { -10682, 10, -4 }, { 9936, 10, -4 }, { -10535, 10, -4 }, { 2169, 10, -4 }, { -7513, 10, -4 }, { -1647, 10, -4 }, { 14619, 10, -4 }, { 26193, 10, -4 }, { -12732, 10, -4 }, { 15942, 10, -4 }, { -20774, 10, -4 }, { -29344, 10, -4 }, { 9126, 10, -4 }, { 18603, 10, -4 }, { -18132, 10, -4 }, { -14694, 10, -4 }, { -16265, 10, -4 }, { 1516, 10, -4 }, { -7812, 10, -4 } }, z { { -4695, 10, -4 }, { -285, 10, -4 }, { -12628, 10, -4 }, { 1659, 10, -4 }, { 13071, 10, -4 }, { -9392, 10, -4 }, { -441, 10, -4 }, { -13447, 10, -4 }, { -2748, 10, -4 }, { -8988, 10, -4 }, { -7132, 10, -4 }, { -5477, 10, -4 }, { 1022, 10, -4 }, { 3268, 10, -4 }, { -1595, 10, -4 }, { 2186, 10, -4 }, { -9267, 10, -4 }, { 10807, 10, -4 }, { 13051, 10, -4 }, { 2267, 10, -4 }, { 16823, 10, -4 }, { 6058, 10, -4 }, { -5395, 10, -4 }, { 6295, 10, -4 }, { 4982, 10, -4 }, { -21982, 10, -4 }, { -17377, 10, -4 }, { 2914, 10, -4 }, { -14929, 10, -4 }, { 5378, 10, -4 }, { -15237, 10, -4 }, { 13742, 10, -4 }, { 17734, 10, -4 }, { 12026, 10, -4 }, { -8577, 10, -4 }, { 24442, 10, -4 }, { 608, 10, -4 }, { 793, 10, -4 }, { 1584, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7742000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 623272, 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 { 30447, 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 17989487445793950601", "10165383 225 15123790709142614356", "106641 1 18273492399197852288", "10670039 82 10665218233769411102", "10693767 8 11026334119821270640", "10939801 23 18200876283292028392", "11524674 6 16877948261165780627", "11719270 70 18059860553975080823", "12236239 1 18410295804958053513", "125118 31 14979685355771499891", "12516196 113 18408885139749977141", "12596602 18 17632293488767323730", "13533116 47 18187363221336133280", "13668630 136 16225767410788856009", "13685833 64 17385723595000758675", "13782708 43 16371016230139955329", "13885169 127 17240475880775144493", "13914758 101 17748825182014846173", "14251764 18 18271806843672378373", "14933364 13 11527948958924918929", "15183329 4 18336273387894039727", "15352257 5 16732707159944823651", "17844677 252 15719393927607304077", "17857418 61 18409726283177291719", "1813 80 17676213437852129476", "1979834 28 18131350770344112958", "2026 5 16226314924677620498", "20397935 70 18408605834312110254", "20554085 129 16702017556978145759", "21033648 29 15625926669408694198", "21130935 74 17561093458355039183", "21150785 3 11674883286314271574", "21267235 1 18335420124517480430", "21315759 40 18041285448017576175", "21315763 178 18343577447447429279", "21344244 181 16443064967986896720", "21424621 283 14979691966137910163", "21623969 137 17894349964802460378", "21781051 124 13695882410578813513", "21859007 373 18190736428368473973", "220451 1 18261395580843138782", "22061861 79 16008748004727049918", "221357 26 9799694805467132498", "22224240 67 16343702140865877797", "2303208 19 15068629296512183861", "23035841 295 13334734639850271461", "23424782 7 12463274939342333165", "23559900 14 12108083244391869711", "29717793 49 11602821298250460718", "3004659 81 18340781393910241884", "33532 11 17458061573537121563", "34797466 226 16630532847031408948", "4073 2 18117844519167177264", "5104073 3 18200880707286964163", "59755656 215 14779262008199616129", "6438161 24 13840254897798397776", "6441014 3 17183058042879650194", "8988823 20 18260829319892321220" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47237, 10, -2 }, { 2241, 10, -2 }, { 169, 10, -2 }, { 123, 10, -2 }, { 2121, 10, -2 }, { 16, 10, -2 }, { 9, 10, -2 }, { 494, 10, -2 }, { 953, 10, -2 }, { -206, 10, -2 }, { 12, 10, -2 }, { -75, 10, -2 }, { 11, 10, -2 }, { -142, 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 { 1028686, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2587, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 51, 47, 126, 100, 43, 93, 91, 13, 127, 81, 116, 57, 108, 144, 131, 104, 102, 142, 32, 41, 109, 23, 69, 82, 80, 113, 96, 31, 120, 143, 10, 122, 73, 48, 94, 89, 140, 98, 59, 132, 136, 76, 114, 145, 22, 141, 71, 146, 119, 3, 61, 72, 9, 67, 83, 53, 55, 101, 77, 121, 5, 124, 137, 110, 2, 105, 106, 66, 19, 34, 8, 85, 103, 36, 16, 6, 139, 28, 44, 4, 133, 64, 62, 125, 60, 129, 46, 117, 25, 33, 37, 128, 135, 18, 15, 70, 20, 99, 39, 68, 7, 90, 75, 56, 86, 29, 149, 95, 24, 123, 130, 78, 87, 26, 30, 42, 118, 63, 27, 92, 45, 97, 52, 11, 65, 147, 21, 12, 148, 111, 35, 74, 138, 38, 49, 58, 50, 40, 54, 88, 115, 84, 107, 112, 134, 14, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.19", "10 -0.04", "11 0.56", "12 0.1", "13 0.19", "14 0.19", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.63", "25 0.28", "28 0.15", "29 0.4", "3 -0.28", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.43", "5 -0.57", "6 -0.58", "7 -0.57", "8 0.32", "9 -0.14" } }, { 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 { "6", "1 5 acceptor", "1 6 donor", "3 6 7 11 cation", "5 3 7 10 11 15 rings", "6 12 16 17 20 22 23 rings", "6 9 13 14 18 19 21 rings" } } }, count { heavy-atom 25, 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 4 } } }