PC-Compounds ::= { { id { id cid 5147770 }, 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 }, element { f, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 19, 11, 13, 13, 5, 6, 12, 7, 9, 20, 8, 10, 21, 8, 22, 23, 24, 25, 11, 26, 27, 11, 28, 29, 30, 31, 32, 33, 14, 15, 16, 17, 34, 18, 35, 19, 36, 19, 37 }, order { single, single, single, double, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 9, below 20, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 8, bottom 10, below 21, parity any, 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 }, conformers { { x { { 61971, 10, -4 }, { 668, 10, -4 }, { 5462, 10, -4 }, { -37507, 10, -4 }, { -33708, 10, -4 }, { -36043, 10, -4 }, { -40467, 10, -4 }, { -42019, 10, -4 }, { -18337, 10, -4 }, { -20912, 10, -4 }, { -13169, 10, -4 }, { -51015, 10, -4 }, { 8899, 10, -4 }, { 23012, 10, -4 }, { 33073, 10, -4 }, { 2563, 10, -3 }, { 46332, 10, -4 }, { 3889, 10, -3 }, { 4924, 10, -3 }, { -36776, 10, -4 }, { -41005, 10, -4 }, { -34695, 10, -4 }, { -50369, 10, -4 }, { -52662, 10, -4 }, { -37077, 10, -4 }, { -15375, 10, -4 }, { -13886, 10, -4 }, { -16912, 10, -4 }, { -19093, 10, -4 }, { -14342, 10, -4 }, { -5162, 10, -3 }, { -53402, 10, -4 }, { -58796, 10, -4 }, { 30935, 10, -4 }, { 17763, 10, -4 }, { 54394, 10, -4 }, { 41163, 10, -4 } }, y { { 9187, 10, -4 }, { 1676, 10, -4 }, { -19311, 10, -4 }, { 9019, 10, -4 }, { -4875, 10, -4 }, { 9508, 10, -4 }, { -13286, 10, -4 }, { -3732, 10, -4 }, { -549, 10, -3 }, { 10373, 10, -4 }, { -1561, 10, -4 }, { 12352, 10, -4 }, { -8148, 10, -4 }, { -3536, 10, -4 }, { -12795, 10, -4 }, { 9864, 10, -4 }, { -8465, 10, -4 }, { 14192, 10, -4 }, { 5028, 10, -4 }, { -792, 10, -3 }, { 18185, 10, -4 }, { -22198, 10, -4 }, { -16644, 10, -4 }, { -2535, 10, -4 }, { -7551, 10, -4 }, { -15684, 10, -4 }, { 1047, 10, -4 }, { 19724, 10, -4 }, { 10955, 10, -4 }, { -10038, 10, -4 }, { 11735, 10, -4 }, { 227, 10, -2 }, { 5889, 10, -4 }, { -23321, 10, -4 }, { 17174, 10, -4 }, { -15595, 10, -4 }, { 24692, 10, -4 } }, z { { -681, 10, -4 }, { 4518, 10, -4 }, { -3637, 10, -4 }, { -6572, 10, -4 }, { -9754, 10, -4 }, { 8099, 10, -4 }, { 1131, 10, -4 }, { 1299, 10, -3 }, { -8778, 10, -4 }, { 10913, 10, -4 }, { 5143, 10, -4 }, { -11023, 10, -4 }, { -72, 10, -4 }, { -225, 10, -4 }, { 163, 10, -3 }, { -2231, 10, -4 }, { 1473, 10, -4 }, { -2388, 10, -4 }, { -536, 10, -4 }, { -19824, 10, -4 }, { 12589, 10, -4 }, { 3802, 10, -4 }, { -2169, 10, -4 }, { 1534, 10, -3 }, { 21983, 10, -4 }, { -1143, 10, -3 }, { -16404, 10, -4 }, { 6755, 10, -4 }, { 21718, 10, -4 }, { 12024, 10, -4 }, { -21945, 10, -4 }, { -8331, 10, -4 }, { -6836, 10, -4 }, { 3234, 10, -4 }, { -3833, 10, -4 }, { 2924, 10, -4 }, { -3982, 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 "004E8C7A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 49649, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10014705 185 18259982656993765997", "10366900 7 16845285034225643419", "11315181 36 17489585679574245008", "12107183 9 17692819185798944074", "12236239 1 18202563964477432982", "12507557 5 18259987088962464357", "12596602 18 17458343061514902168", "12633257 1 14779270808323692389", "128620 24 17846503633729176256", "12916748 109 18201729461428085504", "13167823 11 18342176661323217594", "13214271 11 18113337509900165695", "13288520 33 12175619590544313373", "13583140 156 17749108911100184195", "13631057 29 18192711361389020899", "13760787 5 18131072606148480851", "15183329 4 17917437493415381342", "15188451 53 15719682073111265435", "15196674 1 18410855455870124286", "15788980 27 18186802469709583114", "17844677 252 18113344110790483796", "18186145 218 18410580569463137422", "19489759 90 16008745827273498513", "200 152 18273208690869737525", "20300324 65 17489868245688835609", "20325693 3 15267347310323716953", "20645477 70 18337393747509913370", "21033648 29 17968085452081019180", "21709351 56 18334574663481995468", "22854114 59 18113057138408348422", "23402539 116 17675921001818061885", "23402655 69 18343864403155434484", "23557571 272 17458352922743469239", "23559900 14 18340485548121008682", "2916195 48 18113614633959344032", "29717793 49 17703511000329278956", "300161 21 18342168973452680800", "3268164 11 16343700993830424433", "34797466 226 15769492127245300296", "351380 180 17967531272608760068", "3545911 37 18411422829940651314", "4214541 1 18408322198354653519", "474 4 18408325501448163832", "4921388 177 14620505761958760069", "5104073 3 18408323272033187930", "542803 24 17561085804348095186", "633830 44 17676202472473606742", "77779 3 18409168813639043622" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36702, 10, -2 }, { 1259, 10, -2 }, { 15, 10, -1 }, { 102, 10, -2 }, { 741, 10, -2 }, { 12, 10, -2 }, { -5, 10, -2 }, { -289, 10, -2 }, { 75, 10, -2 }, { 15, 10, -2 }, { 1, 10, -1 }, { -132, 10, -2 }, { -11, 10, -2 }, { 4, 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 { 790885, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2048, 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 "2012.02.08" }, value ivec { 1, 18, 22, 8, 5, 19, 4, 20, 13, 17, 16, 12, 23, 9, 21, 10, 11, 14, 3, 2, 15, 7, 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 { "19", "1 -0.19", "11 0.28", "12 0.27", "13 0.63", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.43", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.81", "5 0.27", "6 0.27" } }, { 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 { 42, 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 { "4", "1 3 acceptor", "1 4 cation", "6 14 15 16 17 18 19 rings", "8 4 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }