PC-Compounds ::= { { id { id cid 58715610 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { i, s, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 22, 23, 24, 24, 25, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 29, 26, 32, 16, 28, 20, 30, 21, 31, 22, 23, 9, 22, 38, 10, 12, 33, 11, 34, 35, 13, 36, 37, 15, 18, 14, 17, 15, 16, 19, 20, 21, 39, 23, 40, 24, 41, 21, 25, 26, 26, 44, 27, 42, 43, 29, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 12, below 33, parity clockwise, type tetrahedral } }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -55958, 10, -4 }, { 61608, 10, -4 }, { -1877, 10, -4 }, { -28359, 10, -4 }, { -41001, 10, -4 }, { -4257, 10, -4 }, { 4505, 10, -3 }, { -1518, 10, -4 }, { 9439, 10, -4 }, { 4517, 10, -4 }, { 48, 10, -3 }, { 18454, 10, -4 }, { -7124, 10, -4 }, { -605, 10, -4 }, { 13809, 10, -4 }, { -7842, 10, -4 }, { -20715, 10, -4 }, { 29685, 10, -4 }, { 21883, 10, -4 }, { -21367, 10, -4 }, { -27782, 10, -4 }, { -7442, 10, -4 }, { 39884, 10, -4 }, { 36281, 10, -4 }, { -18445, 10, -4 }, { 44482, 10, -4 }, { -29739, 10, -4 }, { -2356, 10, -4 }, { -40544, 10, -4 }, { -28657, 10, -4 }, { -46803, 10, -4 }, { 66821, 10, -4 }, { 151, 10, -2 }, { -3978, 10, -4 }, { 12442, 10, -4 }, { -5389, 10, -4 }, { 9415, 10, -4 }, { -4672, 10, -4 }, { -25236, 10, -4 }, { 31747, 10, -4 }, { 17538, 10, -4 }, { -13853, 10, -4 }, { -22484, 10, -4 }, { 40469, 10, -4 }, { -34126, 10, -4 }, { -25759, 10, -4 }, { -12708, 10, -4 }, { 3225, 10, -4 }, { 2276, 10, -4 }, { -44905, 10, -4 }, { -36132, 10, -4 }, { -34562, 10, -4 }, { -33375, 10, -4 }, { -18539, 10, -4 }, { -57327, 10, -4 }, { -46662, 10, -4 }, { -42222, 10, -4 }, { 77678, 10, -4 }, { 62182, 10, -4 }, { 64144, 10, -4 } }, y { { -10113, 10, -4 }, { 11342, 10, -4 }, { 19208, 10, -4 }, { 2503, 10, -3 }, { 17822, 10, -4 }, { -43814, 10, -4 }, { -8558, 10, -4 }, { -21409, 10, -4 }, { -18584, 10, -4 }, { -16068, 10, -4 }, { -1789, 10, -4 }, { -7965, 10, -4 }, { 5535, 10, -4 }, { 9284, 10, -4 }, { 5995, 10, -4 }, { 15804, 10, -4 }, { 8491, 10, -4 }, { -12202, 10, -4 }, { 16776, 10, -4 }, { 18695, 10, -4 }, { 15061, 10, -4 }, { -3387, 10, -3 }, { -412, 10, -3 }, { 17239, 10, -4 }, { -33927, 10, -4 }, { 8515, 10, -4 }, { -24036, 10, -4 }, { 9561, 10, -4 }, { -243, 10, -2 }, { 39276, 10, -4 }, { 13768, 10, -4 }, { 3354, 10, -4 }, { -2799, 10, -3 }, { -22715, 10, -4 }, { -19155, 10, -4 }, { -2201, 10, -4 }, { 4034, 10, -4 }, { -14029, 10, -4 }, { 5345, 10, -4 }, { -22884, 10, -4 }, { 26754, 10, -4 }, { -31722, 10, -4 }, { -44105, 10, -4 }, { 26318, 10, -4 }, { -26368, 10, -4 }, { -13861, 10, -4 }, { 6937, 10, -4 }, { 561, 10, -4 }, { 13936, 10, -4 }, { -34325, 10, -4 }, { -21944, 10, -4 }, { 42832, 10, -4 }, { 42759, 10, -4 }, { 4337, 10, -3 }, { 16785, 10, -4 }, { 2875, 10, -4 }, { 1894, 10, -3 }, { 4177, 10, -4 }, { 818, 10, -3 }, { -7249, 10, -4 } }, z { { 14603, 10, -4 }, { 471, 10, -3 }, { 16758, 10, -4 }, { 13005, 10, -4 }, { -105, 10, -2 }, { -5897, 10, -4 }, { 20274, 10, -4 }, { -437, 10, -4 }, { -9484, 10, -4 }, { -23916, 10, -4 }, { -27821, 10, -4 }, { -3169, 10, -4 }, { -17084, 10, -4 }, { -5152, 10, -4 }, { -3304, 10, -4 }, { 4949, 10, -4 }, { -18738, 10, -4 }, { 2931, 10, -4 }, { -2895, 10, -4 }, { 3156, 10, -4 }, { -8665, 10, -4 }, { 564, 10, -4 }, { 10048, 10, -4 }, { -2238, 10, -4 }, { 11051, 10, -4 }, { 374, 10, -3 }, { 8178, 10, -4 }, { 27231, 10, -4 }, { 1901, 10, -3 }, { 12579, 10, -4 }, { -22881, 10, -4 }, { -10605, 10, -4 }, { -10136, 10, -4 }, { -25993, 10, -4 }, { -30868, 10, -4 }, { -37085, 10, -4 }, { -30438, 10, -4 }, { 5775, 10, -4 }, { -28084, 10, -4 }, { 3427, 10, -4 }, { -3678, 10, -4 }, { 20765, 10, -4 }, { 11616, 10, -4 }, { -6577, 10, -4 }, { -161, 10, -3 }, { 7366, 10, -4 }, { 29639, 10, -4 }, { 24488, 10, -4 }, { 36117, 10, -4 }, { 19715, 10, -4 }, { 28758, 10, -4 }, { 21068, 10, -4 }, { 3337, 10, -4 }, { 13401, 10, -4 }, { -22637, 10, -4 }, { -24033, 10, -4 }, { -31382, 10, -4 }, { -11593, 10, -4 }, { -19253, 10, -4 }, { -1053, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037FEDDA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1291098, 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 { 55848, 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 { "10032420 55 17985242132816034481", "11370993 70 18189324689612777517", "12236239 1 18130492051536076868", "12422481 6 18115046125358376899", "12467345 10 17822285820707057299", "12633257 1 18128265673575567043", "12788726 201 18197196230579357750", "13140716 1 18194126213762715330", "13402501 40 18337113458170776635", "13583140 156 18335129921334092812", "144659 39 17749669580974532721", "14787075 74 18199447944651283757", "14790565 3 16678669762417167357", "17980427 23 14851895737360625949", "20587220 17 17771645460255797393", "20600515 1 17768280116075193123", "20691752 17 18122632647540881708", "21756936 100 18272930519044871192", "22182313 1 18059032643605554782", "350125 39 18190748729228265780", "392239 28 18412830196476876427", "394222 165 17770210561992520602", "4058900 60 18119245069480053388", "4340502 62 18263637382189360189", "4409770 3 18336823203690179479", "469060 322 17131829885228096809", "5104073 3 18116693262934202912" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64, 10, 1 }, { 1084, 10, -2 }, { 41, 10, -1 }, { 239, 10, -2 }, { 1006, 10, -2 }, { 195, 10, -2 }, { 55, 10, -2 }, { -155, 10, -2 }, { -304, 10, -2 }, { -468, 10, -2 }, { -9, 10, -1 }, { -149, 10, -2 }, { -31, 10, -2 }, { 127, 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 { 1313806, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3732, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 47, 24, 17, 4, 40, 28, 15, 22, 29, 55, 7, 53, 34, 27, 46, 30, 44, 42, 37, 18, 50, 32, 21, 11, 9, 36, 25, 13, 16, 20, 43, 57, 33, 45, 39, 56, 3, 19, 8, 10, 52, 51, 5, 6, 12, 49, 26, 41, 31, 14, 35, 48, 2, 23, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.19", "11 0.14", "12 -0.14", "13 -0.14", "14 0.03", "15 -0.03", "16 0.08", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.33", "20 0.08", "21 0.08", "22 0.57", "23 0.54", "24 -0.15", "25 0.06", "26 0.12", "28 0.28", "29 0.19", "3 -0.36", "30 0.28", "31 0.28", "32 0.23", "38 0.37", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "44 0.15", "5 -0.36", "6 -0.57", "7 -0.57", "8 -0.73", "9 0.44" } }, { 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 { 96, 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 { "11", "1 1 hydrophobe", "1 3 acceptor", "1 32 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "6 13 14 16 17 20 21 rings", "7 12 15 18 19 23 24 26 rings", "7 9 10 11 12 13 14 15 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }