PC-Compounds ::= { { id { id cid 717367 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 10, 7, 13, 21, 8, 10, 23, 6, 9, 6, 7, 11, 10, 12, 9, 14, 16, 15, 22, 17, 24, 20, 25, 26, 18, 27, 17, 29, 19, 28, 30, 19, 31, 32, 33, 34, 35 }, order { double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -2901, 10, -4 }, { -19151, 10, -4 }, { 18163, 10, -4 }, { 7623, 10, -4 }, { -14766, 10, -4 }, { -343, 10, -4 }, { -23645, 10, -4 }, { 2664, 10, -3 }, { 21266, 10, -4 }, { 4749, 10, -4 }, { -19389, 10, -4 }, { -37179, 10, -4 }, { -27891, 10, -4 }, { 40232, 10, -4 }, { -32922, 10, -4 }, { 29762, 10, -4 }, { -41817, 10, -4 }, { 48597, 10, -4 }, { 43371, 10, -4 }, { -204, 10, -2 }, { -9287, 10, -4 }, { -12552, 10, -4 }, { 22127, 10, -4 }, { -44491, 10, -4 }, { -35561, 10, -4 }, { -32949, 10, -4 }, { 4438, 10, -3 }, { 25827, 10, -4 }, { -36535, 10, -4 }, { -52353, 10, -4 }, { 59183, 10, -4 }, { 49891, 10, -4 }, { -12773, 10, -4 }, { -15354, 10, -4 }, { -2728, 10, -3 } }, y { { -8943, 10, -4 }, { 16114, 10, -4 }, { -3503, 10, -4 }, { -3866, 10, -4 }, { -7846, 10, -4 }, { -5813, 10, -4 }, { 2896, 10, -4 }, { -124, 10, -3 }, { -1584, 10, -4 }, { -617, 10, -3 }, { -20818, 10, -4 }, { 658, 10, -4 }, { 27278, 10, -4 }, { 1176, 10, -4 }, { -23054, 10, -4 }, { 542, 10, -4 }, { -12316, 10, -4 }, { 3281, 10, -4 }, { 2958, 10, -4 }, { 40251, 10, -4 }, { 17535, 10, -4 }, { -29264, 10, -4 }, { -3457, 10, -4 }, { 8673, 10, -4 }, { 26401, 10, -4 }, { 28003, 10, -4 }, { 1414, 10, -4 }, { 348, 10, -4 }, { -33157, 10, -4 }, { -14066, 10, -4 }, { 5162, 10, -4 }, { 4601, 10, -4 }, { 41772, 10, -4 }, { 40244, 10, -4 }, { 48759, 10, -4 } }, z { { -2462, 10, -3 }, { -314, 10, -4 }, { -17076, 10, -4 }, { 8896, 10, -4 }, { 1491, 10, -4 }, { -117, 10, -3 }, { 1851, 10, -4 }, { -6206, 10, -4 }, { 666, 10, -3 }, { -15491, 10, -4 }, { 3657, 10, -4 }, { 4383, 10, -4 }, { -18, 10, -4 }, { -8301, 10, -4 }, { 6189, 10, -4 }, { 17564, 10, -4 }, { 6553, 10, -4 }, { 2645, 10, -4 }, { 15568, 10, -4 }, { -2263, 10, -4 }, { -2152, 10, -4 }, { 3394, 10, -4 }, { -26429, 10, -4 }, { 4752, 10, -4 }, { -7807, 10, -4 }, { 9686, 10, -4 }, { -18341, 10, -4 }, { 27698, 10, -4 }, { 7876, 10, -4 }, { 8521, 10, -4 }, { 1113, 10, -4 }, { 24099, 10, -4 }, { 545, 10, -3 }, { -11984, 10, -4 }, { -1991, 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 "000AF23700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 685335, 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 { 40627, 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 { "10646746 165 18340486669159681240", "11595378 159 18114184107451052113", "11725454 13 17844788326822915665", "12107183 9 17683794420402113282", "12173636 292 18337102376332161463", "12236239 1 17458064906336829835", "12403259 415 17775570827692308176", "12403814 3 17989201603014770039", "12596599 1 16660653929240194986", "12596602 18 17603590772067879048", "12788726 201 18115039583627266881", "12892183 10 18335691742058865906", "13009979 54 17676779754674976658", "13296909 8 18186793665111009429", "13583140 156 18201421568123686642", "13965767 371 17246397677913207069", "14178342 30 18188209801670123058", "14289901 80 18334582343189605522", "14739800 52 18190178082926130128", "15961568 22 18193554704235463344", "17876694 64 17822305586574094285", "18186145 218 16200431369024684676", "18219364 16 17131827681482151178", "18915476 22 17059502807450522895", "200 152 16226039037400580651", "20510252 161 18340210696041416705", "20600515 1 18197797681009549043", "20645477 70 14490183930226504570", "21033648 29 17560791122494863800", "21065201 7 18411706456843897730", "21427221 339 17606112875627317224", "21591340 35 16830654644675874928", "21650355 55 18335983189923445851", "22149856 69 17613459748961092417", "22182313 1 17703515402686763308", "2297311 6 18338248144710171138", "23366157 5 17322682229056414525", "23402539 116 18341890831634712951", "23493267 7 18341895126258779904", "23557571 272 18270695198519560381", "23559900 14 18340499867499548542", "238 59 16557323939586001348", "469060 322 17844789555668885959", "474 4 14979960306571717530", "633830 44 14908185278621837424", "6913067 236 17917417770298050791", "77492 1 17386013896330707759", "7808743 9 18264500489800650060", "81228 2 18196117515710106489", "90316 7 18409451414414118313" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39078, 10, -2 }, { 854, 10, -2 }, { 267, 10, -2 }, { 154, 10, -2 }, { 548, 10, -2 }, { 348, 10, -2 }, { -57, 10, -2 }, { -12, 10, -2 }, { 268, 10, -2 }, { -473, 10, -2 }, { 7, 10, -2 }, { 133, 10, -2 }, { -36, 10, -2 }, { 54, 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 { 852888, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2107, 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, 7, 2, 4, 3, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 0.63", "11 -0.15", "12 -0.15", "13 0.37", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.87", "21 0.4", "22 0.15", "23 0.37", "24 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "4 -0.63", "5 0.09", "6 0.36", "7 0.1", "8 0.12", "9 0.18" } }, { 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 { 3, 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 { "8", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 3 4 6 8 9 10 rings", "6 5 7 11 12 15 17 rings", "6 8 9 14 16 18 19 rings" } } }, count { heavy-atom 20, 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 6 } } }