PC-Compounds ::= { { id { id cid 53428511 }, 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 }, element { s, s, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 5, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30 }, aid2 { 4, 6, 7, 20, 5, 8, 9, 27, 22, 43, 44, 45, 14, 15, 33, 12, 17, 19, 21, 22, 16, 18, 24, 17, 23, 18, 25, 26, 29, 31, 32, 20, 34, 28, 23, 35, 28, 36, 27, 37, 26, 38, 39, 30, 40, 30, 41, 42 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 46406, 10, -4 }, { -51606, 10, -4 }, { 57595, 10, -4 }, { 53671, 10, -4 }, { -58725, 10, -4 }, { 33957, 10, -4 }, { 56272, 10, -4 }, { -39485, 10, -4 }, { -61731, 10, -4 }, { -1279, 10, -4 }, { 26711, 10, -4 }, { 35976, 10, -4 }, { -30376, 10, -4 }, { 11164, 10, -4 }, { -13997, 10, -4 }, { -39326, 10, -4 }, { 14347, 10, -4 }, { -17747, 10, -4 }, { 30081, 10, -4 }, { 42412, 10, -4 }, { 32605, 10, -4 }, { 4834, 10, -3 }, { 20275, 10, -4 }, { -34318, 10, -4 }, { -22798, 10, -4 }, { -35384, 10, -4 }, { -46904, 10, -4 }, { 51523, 10, -4 }, { -51954, 10, -4 }, { -55705, 10, -4 }, { 7358, 10, -4 }, { -10998, 10, -4 }, { -1058, 10, -4 }, { 22982, 10, -4 }, { 39496, 10, -4 }, { 17901, 10, -4 }, { -2746, 10, -3 }, { -19983, 10, -4 }, { -42102, 10, -4 }, { 6118, 10, -3 }, { -59, 10, -1 }, { -65584, 10, -4 }, { 65448, 10, -4 }, { 56514, 10, -4 }, { -61957, 10, -4 } }, y { { 28588, 10, -4 }, { 25918, 10, -4 }, { -12761, 10, -4 }, { 2569, 10, -3 }, { 21997, 10, -4 }, { 35564, 10, -4 }, { 34409, 10, -4 }, { 33304, 10, -4 }, { 31716, 10, -4 }, { -30089, 10, -4 }, { -5638, 10, -4 }, { -1251, 10, -3 }, { -6919, 10, -4 }, { -24219, 10, -4 }, { -2464, 10, -3 }, { -13801, 10, -4 }, { -11631, 10, -4 }, { -12475, 10, -4 }, { 7025, 10, -4 }, { 1283, 10, -3 }, { -25172, 10, -4 }, { -6516, 10, -4 }, { -30977, 10, -4 }, { 5315, 10, -4 }, { -31407, 10, -4 }, { -26034, 10, -4 }, { 10687, 10, -4 }, { 6071, 10, -4 }, { -8245, 10, -4 }, { 392, 10, -3 }, { -64, 10, -2 }, { -7254, 10, -4 }, { -40246, 10, -4 }, { 12274, 10, -4 }, { -30719, 10, -4 }, { -40785, 10, -4 }, { 10567, 10, -4 }, { -40889, 10, -4 }, { -31495, 10, -4 }, { 10499, 10, -4 }, { -13371, 10, -4 }, { 7869, 10, -4 }, { -7092, 10, -4 }, { 33717, 10, -4 }, { 29634, 10, -4 } }, z { { -9006, 10, -4 }, { 9042, 10, -4 }, { 18403, 10, -4 }, { -23361, 10, -4 }, { 23226, 10, -4 }, { -11879, 10, -4 }, { -42, 10, -4 }, { 12273, 10, -4 }, { 356, 10, -4 }, { -1372, 10, -4 }, { -566, 10, -4 }, { 7632, 10, -4 }, { -1031, 10, -4 }, { 1636, 10, -4 }, { -4116, 10, -4 }, { -9565, 10, -4 }, { -3469, 10, -4 }, { 1593, 10, -4 }, { -5618, 10, -4 }, { -2631, 10, -4 }, { 12685, 10, -4 }, { 10536, 10, -4 }, { 9698, 10, -4 }, { 4629, 10, -4 }, { -12508, 10, -4 }, { -15225, 10, -4 }, { 1912, 10, -4 }, { 5431, 10, -4 }, { -12187, 10, -4 }, { -6479, 10, -4 }, { -997, 10, -3 }, { 835, 10, -3 }, { -1617, 10, -4 }, { -11979, 10, -4 }, { 19016, 10, -4 }, { 1374, 10, -3 }, { 11247, 10, -4 }, { -17019, 10, -4 }, { -21815, 10, -4 }, { 7732, 10, -4 }, { -18704, 10, -4 }, { -8677, 10, -4 }, { 1927, 10, -3 }, { -2833, 10, -3 }, { 2856, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032F411F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 902647, 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 { 76288, 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 { "100830 2 18412554201515152985", "10439779 11 18194953270251583328", "10917259 69 18411708678096779732", "12107183 9 18336252471683565442", "12422481 6 17751085700395936341", "12975358 362 17626970586191702073", "13383661 66 11740690234190282565", "13885169 86 18340773646210927409", "14117953 113 18196089949977426940", "14251764 75 18341342119297417841", "14556957 393 18057302055289967071", "14739800 52 17982153820044918384", "14790565 3 18410575114738406007", "14932702 115 17917710227237255513", "15064981 113 17775563152517244502", "15064981 194 18337393850388863743", "15238133 3 18273209794776585610", "15250474 111 18412255151500059821", "15289351 153 18125428955900548312", "15475509 8 18338522942131562310", "15513586 35 18267315394697958137", "16112460 7 18334573568629623876", "16120349 67 17971775495430414084", "1768 23 18271259243842597417", "19302320 297 18263650567312145673", "20511986 3 18339342120177674795", "21033648 144 17750499844891633262", "22122407 14 18334860532257781099", "23559900 14 17631456665686901350", "245318 6 18187659027822301509", "24771293 8 18338782487126157074", "249057 25 18338784689147017727", "3103668 31 16969991364255600758", "3472631 163 18271524204749273575", "34797466 226 16128087978761691851", "3552219 110 18264485260796087471", "38570 142 18188224186043125110", "44280116 191 14039593928809149579", "44802255 64 17127625512157079860", "474 4 18187918508467193818", "5104073 3 17749942388496685346", "57724786 102 18335703806115838254", "6034566 193 18272664428677802059", "6058803 2 18338780286800842702", "6371009 1 18338779178698084981", "6608658 132 18129653240259504975", "6700243 42 17343520073982947871", "7808743 9 18201711822172065491" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57902, 10, -2 }, { 1659, 10, -2 }, { 497, 10, -2 }, { 153, 10, -2 }, { 267, 10, -2 }, { 233, 10, -2 }, { -4, 10, -2 }, { 1449, 10, -2 }, { -136, 10, -2 }, { -21, 10, -2 }, { 31, 10, -2 }, { -15, 10, -2 }, { 45, 10, -2 }, { -6, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1265973, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3142, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 8, 38, 1, 31, 35, 30, 17, 7, 9, 26, 33, 32, 27, 14, 16, 10, 18, 25, 12, 22, 4, 34, 20, 11, 37, 13, 36, 15, 28, 24, 39, 3, 5, 23, 29, 21, 19, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 1.49", "10 -0.6", "14 0.1", "15 0.1", "17 -0.15", "18 -0.15", "19 -0.15", "2 1.49", "20 -0.01", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.01", "28 -0.15", "29 -0.15", "3 -0.53", "30 -0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.68", "40 0.15", "41 0.15", "42 0.15", "43 0.45", "44 0.5", "45 0.5", "5 -0.68", "6 -0.65", "7 -0.65", "8 -0.65", "9 -0.65" } }, { 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 { 4, 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 { "15", "1 10 cation", "1 10 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 4 6 7 anion", "4 2 5 8 9 anion", "6 11 12 14 17 21 23 rings", "6 11 12 19 20 22 28 rings", "6 13 15 16 18 25 26 rings", "6 13 16 24 27 29 30 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 19 } } }