PC-Compounds ::= { { id { id cid 53377441 }, 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 }, element { s, o, o, o, o, 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, 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, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 22, 22, 22, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 20, 21, 16, 26, 29, 27, 30, 23, 10, 12, 16, 18, 21, 21, 23, 42, 10, 11, 31, 32, 33, 34, 12, 13, 14, 15, 35, 17, 36, 17, 18, 19, 37, 20, 38, 39, 40, 41, 23, 24, 25, 27, 43, 26, 44, 28, 28, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 4134, 10, -4 }, { -6656, 10, -3 }, { 69464, 10, -4 }, { 67162, 10, -4 }, { 19464, 10, -4 }, { -66834, 10, -4 }, { -3469, 10, -4 }, { 20278, 10, -4 }, { -63826, 10, -4 }, { -74, 10, -1 }, { -51179, 10, -4 }, { -53257, 10, -4 }, { -38613, 10, -4 }, { -42722, 10, -4 }, { -27968, 10, -4 }, { -72508, 10, -4 }, { -30015, 10, -4 }, { -14822, 10, -4 }, { -87332, 10, -4 }, { -12712, 10, -4 }, { 7107, 10, -4 }, { 40631, 10, -4 }, { 25792, 10, -4 }, { 47011, 10, -4 }, { 48177, 10, -4 }, { 62101, 10, -4 }, { 60936, 10, -4 }, { 68482, 10, -4 }, { 83655, 10, -4 }, { 81424, 10, -4 }, { -63058, 10, -4 }, { -66478, 10, -4 }, { -78538, 10, -4 }, { -82038, 10, -4 }, { -37407, 10, -4 }, { -43942, 10, -4 }, { -21782, 10, -4 }, { -9087, 10, -3 }, { -89353, 10, -4 }, { -92791, 10, -4 }, { -19811, 10, -4 }, { 26633, 10, -4 }, { 41261, 10, -4 }, { 43549, 10, -4 }, { 79261, 10, -4 }, { 87885, 10, -4 }, { 86931, 10, -4 }, { 87521, 10, -4 }, { 84663, 10, -4 }, { 85747, 10, -4 }, { 85157, 10, -4 } }, y { { 30908, 10, -4 }, { -26836, 10, -4 }, { 16461, 10, -4 }, { -26887, 10, -4 }, { -1326, 10, -3 }, { -6813, 10, -4 }, { 6238, 10, -4 }, { 10269, 10, -4 }, { 14249, 10, -4 }, { 3508, 10, -4 }, { 8987, 10, -4 }, { -309, 10, -3 }, { 14818, 10, -4 }, { -9602, 10, -4 }, { 8334, 10, -4 }, { -18226, 10, -4 }, { -3789, 10, -4 }, { 14102, 10, -4 }, { -19754, 10, -4 }, { 27711, 10, -4 }, { 14027, 10, -4 }, { -3621, 10, -4 }, { -2773, 10, -4 }, { -1499, 10, -3 }, { 6948, 10, -4 }, { 6149, 10, -4 }, { -15789, 10, -4 }, { -522, 10, -3 }, { 14978, 10, -4 }, { -27036, 10, -4 }, { 15098, 10, -4 }, { 23971, 10, -4 }, { -1173, 10, -4 }, { 7702, 10, -4 }, { 24134, 10, -4 }, { -18969, 10, -4 }, { -8896, 10, -4 }, { -29001, 10, -4 }, { -20331, 10, -4 }, { -11379, 10, -4 }, { 35863, 10, -4 }, { 1815, 10, -3 }, { -23284, 10, -4 }, { 15814, 10, -4 }, { -5839, 10, -4 }, { 2411, 10, -3 }, { 6673, 10, -4 }, { 14237, 10, -4 }, { -36598, 10, -4 }, { -1917, 10, -3 }, { -26727, 10, -4 } }, z { { 1658, 10, -4 }, { -1205, 10, -3 }, { -10136, 10, -4 }, { 9722, 10, -4 }, { -403, 10, -4 }, { -63, 10, -4 }, { 316, 10, -4 }, { 804, 10, -4 }, { 11719, 10, -4 }, { 7721, 10, -4 }, { 5768, 10, -4 }, { -925, 10, -4 }, { 6386, 10, -4 }, { -7176, 10, -4 }, { 132, 10, -4 }, { -5564, 10, -4 }, { -6601, 10, -4 }, { 576, 10, -4 }, { -3099, 10, -4 }, { 1292, 10, -4 }, { 839, 10, -4 }, { 58, 10, -4 }, { 206, 10, -4 }, { 5019, 10, -4 }, { -5035, 10, -4 }, { -5166, 10, -4 }, { 4888, 10, -4 }, { -204, 10, -4 }, { -9965, 10, -4 }, { 9283, 10, -4 }, { 22602, 10, -4 }, { 7451, 10, -4 }, { 16527, 10, -4 }, { 157, 10, -3 }, { 11831, 10, -4 }, { -12472, 10, -4 }, { -11556, 10, -4 }, { -776, 10, -3 }, { 7627, 10, -4 }, { -7519, 10, -4 }, { 1496, 10, -4 }, { 1616, 10, -4 }, { 9065, 10, -4 }, { -9273, 10, -4 }, { -306, 10, -4 }, { -14283, 10, -4 }, { -16312, 10, -4 }, { 258, 10, -4 }, { 13528, 10, -4 }, { 15562, 10, -4 }, { -1011, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E79A100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1059773, 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 { 45759, 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 { "10299344 5 18412266133562435673", "10391435 84 17604433014917027426", "10595046 47 18335986377042445336", "11315181 36 18343024398406351553", "11524674 6 16415757527095502157", "11963148 33 18341044125624052374", "12144603 126 18411711979913819329", "12166972 35 17821734901658944508", "12236239 1 18335423430993633652", "12516196 113 18413671313744600793", "12592606 108 18412260662760661199", "13248334 5 18121779701370254044", "13533116 47 18333732391311718832", "13692114 37 18260261942097163826", "14068700 675 18273216404510345033", "14251764 18 18341895207784069495", "14394314 77 18339084796340763617", "15064986 266 17822303331442112664", "15183329 4 18040149608897333363", "15198563 99 16226320418088121567", "15301273 46 16630533916436158780", "15419008 47 15574713612098335860", "15716309 27 18409168783558409497", "1577012 14 18411703175161550196", "15927050 60 17697030710824387708", "16992752 21 18272380784163156996", "17492 89 18049721820259697874", "19611394 137 11239415165310203301", "20028762 73 18338796711530878842", "20105231 36 16056887940022957172", "21049683 271 18338238266528938460", "21130935 74 18199746943574999666", "21267235 1 18343023337380455245", "21403212 168 9439414505767375628", "21781051 124 17632585938050127574", "22149856 69 17631743664450009650", "23389318 12 18334576879869911892", "23522609 53 18195277505300713648", "23559900 14 18337950225053069553", "23569943 247 18336262319505440611", "335352 9 18342454843041298269", "3383291 50 18412543249981817411", "397830 11 15697137682157921619", "406291 66 18189047617278959906", "4073 2 18189620621417946576", "4325135 7 18409172117191866964", "439807 62 18408323263733610784", "44389302 135 18198336266015408154", "4461854 278 17702955862990993927", "44880568 143 16225762987067429076", "45377200 153 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"Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3241, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 9, 16, 8, 10, 21, 23, 12, 28, 22, 11, 15, 6, 18, 27, 14, 25, 20, 5, 29, 19, 26, 13, 17, 1, 24, 7, 2, 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 { "38", "1 -0.08", "10 0.3", "11 -0.14", "12 0.12", "13 -0.15", "14 -0.15", "15 0.05", "16 0.57", "17 -0.15", "18 0.17", "19 0.06", "2 -0.57", "20 -0.11", "21 0.44", "22 0.09", "23 0.54", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.48", "7 -0.57", "8 -0.49", "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 { 76, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 7 18 20 21 rings", "5 6 9 10 11 12 rings", "6 11 12 13 14 15 17 rings", "6 22 24 25 26 27 28 rings" } } }, count { heavy-atom 30, 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 } } }