PC-Compounds ::= { { id { id cid 71792 }, 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 }, element { o, n, 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, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12 }, aid2 { 4, 10, 7, 8, 9, 4, 5, 6, 13, 7, 14, 8, 15, 16, 9, 17, 18, 19, 20, 21, 22, 23, 24, 11, 25, 26, 12, 27 }, order { 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, single, triple, single } }, stereo { tetrahedral { center 4, above 1, top 7, bottom 3, below 14, parity counterclockwise, 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 }, conformers { { x { { 12386, 10, -4 }, { -18182, 10, -4 }, { -10647, 10, -4 }, { -336, 10, -4 }, { -12548, 10, -4 }, { -24031, 10, -4 }, { -4924, 10, -4 }, { -1714, 10, -3 }, { -27967, 10, -4 }, { 22253, 10, -4 }, { 35238, 10, -4 }, { 45898, 10, -4 }, { -7421, 10, -4 }, { 453, 10, -4 }, { -20029, 10, -4 }, { -3197, 10, -4 }, { -23201, 10, -4 }, { -31811, 10, -4 }, { -5454, 10, -4 }, { 1839, 10, -4 }, { -10185, 10, -4 }, { -2683, 10, -3 }, { -3793, 10, -3 }, { -28882, 10, -4 }, { 19926, 10, -4 }, { 2309, 10, -3 }, { 55355, 10, -4 } }, y { { -4625, 10, -4 }, { 11693, 10, -4 }, { -11973, 10, -4 }, { -1294, 10, -4 }, { -1142, 10, -3 }, { -8123, 10, -4 }, { 12465, 10, -4 }, { 2676, 10, -4 }, { 6029, 10, -4 }, { 4929, 10, -4 }, { 13, 10, -2 }, { -166, 10, -3 }, { -21987, 10, -4 }, { -1146, 10, -4 }, { -1881, 10, -3 }, { -13948, 10, -4 }, { -8447, 10, -4 }, { -15289, 10, -4 }, { 19563, 10, -4 }, { 16917, 10, -4 }, { 6902, 10, -4 }, { 2124, 10, -4 }, { 5835, 10, -4 }, { 12642, 10, -4 }, { 1503, 10, -3 }, { 523, 10, -3 }, { -4287, 10, -4 } }, z { { 2099, 10, -4 }, { -4189, 10, -4 }, { 345, 10, -3 }, { 7527, 10, -4 }, { -11809, 10, -4 }, { 9911, 10, -4 }, { 2374, 10, -4 }, { -15866, 10, -4 }, { 5358, 10, -4 }, { 5726, 10, -4 }, { 38, 10, -4 }, { -4621, 10, -4 }, { 6486, 10, -4 }, { 18481, 10, -4 }, { -14921, 10, -4 }, { -1694, 10, -3 }, { 20838, 10, -4 }, { 702, 10, -3 }, { 10725, 10, -4 }, { -4982, 10, -4 }, { -23225, 10, -4 }, { -20984, 10, -4 }, { 765, 10, -4 }, { 14065, 10, -4 }, { 2288, 10, -4 }, { 16657, 10, -4 }, { -8755, 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 "0001187000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 315314, 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 { 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 { "12423570 1 14576078517480937155", "12932764 1 18342729733099466466", "13024252 1 17821727243352005267", "14144814 61 11458418038476287164", "14577589 140 17275109439686221494", "14993402 34 18060408110997645973", "16945 1 18337658772218028873", "18186145 218 17967531290300143768", "200 152 12829491492759593235", "20528008 55 7925624475972251818", "20645464 45 17560812029904906847", "20653085 51 17560792243212269897", "23402539 116 13470407743346191673", "369184 2 13045933590855720617" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2361, 10, -1 }, { 597, 10, -2 }, { 121, 10, -2 }, { 117, 10, -2 }, { 898, 10, -2 }, { 11, 10, -2 }, { 16, 10, -2 }, { 11, 10, -2 }, { 28, 10, -2 }, { -54, 10, -2 }, { 14, 10, -2 }, { -82, 10, -2 }, { 15, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 481993, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1324, 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 "2010.07.16" }, value ivec { 1, 3, 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 { "10", "1 -0.56", "10 0.48", "11 -0.2", "12 -0.18", "2 -0.81", "27 0.18", "4 0.28", "7 0.27", "8 0.27", "9 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 { 32, 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 1 acceptor", "1 12 hydrophobe", "1 2 cation", "8 2 3 4 5 6 7 8 9 rings" } } }, count { heavy-atom 12, 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 1 } } }