PC-Compounds ::= { { id { id cid 71157 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18 }, aid2 { 8, 10, 5, 8, 9, 10, 11, 27, 6, 19, 20, 7, 21, 22, 8, 23, 24, 10, 25, 26, 12, 13, 14, 16, 15, 17, 18, 28, 18, 29, 30, 31, 32, 33, 34, 35, 36 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -33682, 10, -4 }, { -5602, 10, -4 }, { -28313, 10, -4 }, { 7897, 10, -4 }, { -33523, 10, -4 }, { -47854, 10, -4 }, { -47245, 10, -4 }, { -35825, 10, -4 }, { -15835, 10, -4 }, { -4102, 10, -4 }, { 21001, 10, -4 }, { 27844, 10, -4 }, { 2678, 10, -3 }, { 40762, 10, -4 }, { 39698, 10, -4 }, { 21765, 10, -4 }, { 19545, 10, -4 }, { 4669, 10, -3 }, { -32936, 10, -4 }, { -27755, 10, -4 }, { -54246, 10, -4 }, { -51907, 10, -4 }, { -56565, 10, -4 }, { -44757, 10, -4 }, { -15725, 10, -4 }, { -15047, 10, -4 }, { 7475, 10, -4 }, { 46351, 10, -4 }, { 44465, 10, -4 }, { 18546, 10, -4 }, { 13165, 10, -4 }, { 28883, 10, -4 }, { 10826, 10, -4 }, { 16281, 10, -4 }, { 25915, 10, -4 }, { 56747, 10, -4 } }, y { { -20474, 10, -4 }, { 1626, 10, -4 }, { 2327, 10, -4 }, { 601, 10, -4 }, { 14895, 10, -4 }, { 11521, 10, -4 }, { -3147, 10, -4 }, { -8599, 10, -4 }, { 1594, 10, -4 }, { 128, 10, -3 }, { 135, 10, -4 }, { 11976, 10, -4 }, { -12155, 10, -4 }, { 11517, 10, -4 }, { -12614, 10, -4 }, { 25301, 10, -4 }, { -25006, 10, -4 }, { -778, 10, -4 }, { 22586, 10, -4 }, { 17976, 10, -4 }, { 12563, 10, -4 }, { 17978, 10, -4 }, { -8389, 10, -4 }, { -4245, 10, -4 }, { -7669, 10, -4 }, { 10178, 10, -4 }, { 154, 10, -4 }, { 20639, 10, -4 }, { -22104, 10, -4 }, { 25822, 10, -4 }, { 27114, 10, -4 }, { 33476, 10, -4 }, { -25773, 10, -4 }, { -25687, 10, -4 }, { -33702, 10, -4 }, { -1136, 10, -4 } }, z { { -1722, 10, -4 }, { 10442, 10, -4 }, { -4066, 10, -4 }, { -8757, 10, -4 }, { 764, 10, -4 }, { 4363, 10, -4 }, { 8453, 10, -4 }, { 201, 10, -4 }, { -11352, 10, -4 }, { -1727, 10, -4 }, { -3433, 10, -4 }, { -1127, 10, -4 }, { -62, 10, -3 }, { 4114, 10, -4 }, { 4622, 10, -4 }, { -4102, 10, -4 }, { -3041, 10, -4 }, { 6988, 10, -4 }, { -6988, 10, -4 }, { 9541, 10, -4 }, { -4496, 10, -4 }, { 12203, 10, -4 }, { 6211, 10, -4 }, { 19054, 10, -4 }, { -17202, 10, -4 }, { -18093, 10, -4 }, { -18915, 10, -4 }, { 6029, 10, -4 }, { 693, 10, -3 }, { -14558, 10, -4 }, { 2427, 10, -4 }, { -2517, 10, -4 }, { 3537, 10, -4 }, { -13472, 10, -4 }, { -1091, 10, -4 }, { 11073, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000115F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 636013, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10498660 4 13398637100030959083", "10616163 171 18340770463250446471", "11370993 70 18411135831504564547", "11405975 8 18408605855433298137", "12107183 9 17764593114463594707", "12236239 1 17847057788153999772", "12251169 10 18411419501251241909", "12507557 5 18411133636702416713", "12633257 1 18187357727524426450", "13167823 11 18408603681910924819", "13583140 156 17988633125654723033", "13675066 3 17989484117310178292", "13760787 19 18272934942191156351", "14252887 29 18334296418695334802", "14289901 80 18411139181715718305", "14341114 176 18411986844803381936", "15788980 27 17704069586094825852", "17349148 13 14923943448805367225", "1813 80 16950570956270872741", "18186145 218 18335417950177150479", "19050596 39 18411982489848819189", "19784866 9 18273214179458185866", "20645477 70 18272368620614788783", "21065198 57 18409730638548254341", "21065199 12 18410013213099928761", "21637258 2 15213564665076314626", "22646028 1 12901549044021986129", "23402539 116 16877936122838913694", "23503953 91 18412542111281668475", "23559900 14 18271244924268748610", "26918003 58 18412259515044212994", "3421961 26 18197216936975524022", "3545911 37 18413390916931008989", "42 15 18260831479537866293", "4214541 1 18410292497759473433", "5104073 3 18410572907119961451", "5924683 9 18271801380696102183", "77779 3 18410857663699637721", "8272917 22 18341055142446170606", "9709674 26 18409455799180686027" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34873, 10, -2 }, { 1056, 10, -2 }, { 213, 10, -2 }, { 89, 10, -2 }, { 555, 10, -2 }, { 17, 10, -2 }, { -1, 10, -2 }, { -29, 10, -2 }, { 271, 10, -2 }, { -101, 10, -2 }, { -2, 10, -1 }, { 12, 10, -2 }, { -2, 10, -2 }, { -16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 730591, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1992, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 9, 3, 10, 8, 11, 6, 5, 7, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.57", "10 0.57", "11 0.12", "12 -0.14", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.14", "17 0.14", "18 -0.15", "2 -0.57", "27 0.37", "28 0.15", "29 0.15", "3 -0.66", "36 0.15", "4 -0.55", "5 0.3", "7 0.06", "8 0.57", "9 0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 48, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "5 3 5 6 7 8 rings", "6 11 12 13 14 15 18 rings" } } }, count { heavy-atom 18, 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 } } }