PC-Compounds ::= { { id { id cid 50887724 }, 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 }, element { s, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 23, 23, 23, 24, 24, 25, 25 }, aid2 { 8, 12, 7, 21, 11, 23, 9, 12, 22, 7, 10, 14, 11, 9, 17, 18, 13, 26, 15, 13, 22, 16, 27, 16, 28, 29, 19, 30, 20, 31, 20, 32, 33, 24, 34, 35, 36, 37, 38, 25, 39, 40, 41 }, order { single, single, single, single, single, single, single, double, triple, double, single, single, single, single, double, double, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 10, ltop 6, lbottom 26, right 13, rtop 12, rbottom 22, parity same, type planar } }, 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 }, conformers { { x { { -18923, 10, -4 }, { 22033, 10, -4 }, { 27766, 10, -4 }, { -18975, 10, -4 }, { -338, 10, -3 }, { 13777, 10, -4 }, { 19371, 10, -4 }, { -31053, 10, -4 }, { -29476, 10, -4 }, { 10593, 10, -4 }, { 22301, 10, -4 }, { -12789, 10, -4 }, { -1606, 10, -4 }, { 1111, 10, -3 }, { 19635, 10, -4 }, { 14039, 10, -4 }, { -41233, 10, -4 }, { -38416, 10, -4 }, { -49944, 10, -4 }, { -48572, 10, -4 }, { 3493, 10, -3 }, { -2347, 10, -4 }, { 30447, 10, -4 }, { 33744, 10, -4 }, { 36968, 10, -4 }, { 18728, 10, -4 }, { 6753, 10, -4 }, { 2164, 10, -3 }, { 11957, 10, -4 }, { -42364, 10, -4 }, { -37433, 10, -4 }, { -57891, 10, -4 }, { -55441, 10, -4 }, { 39269, 10, -4 }, { 41542, 10, -4 }, { 2125, 10, -3 }, { 37926, 10, -4 }, { 34763, 10, -4 }, { 30052, 10, -4 }, { 4069, 10, -3 }, { 35884, 10, -4 } }, y { { -14964, 10, -4 }, { -1103, 10, -4 }, { 25867, 10, -4 }, { -1789, 10, -4 }, { -44606, 10, -4 }, { 1226, 10, -4 }, { 6729, 10, -4 }, { -2879, 10, -4 }, { 3124, 10, -4 }, { -13102, 10, -4 }, { 20356, 10, -4 }, { -11273, 10, -4 }, { -18576, 10, -4 }, { 9352, 10, -4 }, { 28481, 10, -4 }, { 22979, 10, -4 }, { 1008, 10, -4 }, { 1338, 10, -3 }, { 11181, 10, -4 }, { 173, 10, -2 }, { -7137, 10, -4 }, { -33089, 10, -4 }, { 39873, 10, -4 }, { -20322, 10, -4 }, { -32016, 10, -4 }, { -19417, 10, -4 }, { 5223, 10, -4 }, { 39134, 10, -4 }, { 29299, 10, -4 }, { -3724, 10, -4 }, { 18229, 10, -4 }, { 14342, 10, -4 }, { 25195, 10, -4 }, { -8274, 10, -4 }, { -601, 10, -4 }, { 4572, 10, -3 }, { 42379, 10, -4 }, { 42547, 10, -4 }, { -20303, 10, -4 }, { -32582, 10, -4 }, { -4127, 10, -3 } }, z { { -11459, 10, -4 }, { -10954, 10, -4 }, { -11806, 10, -4 }, { 10715, 10, -4 }, { 111, 10, -2 }, { 11435, 10, -4 }, { -97, 10, -4 }, { -9431, 10, -4 }, { 3098, 10, -4 }, { 12244, 10, -4 }, { -61, 10, -3 }, { 4075, 10, -4 }, { 8692, 10, -4 }, { 22456, 10, -4 }, { 10409, 10, -4 }, { 21942, 10, -4 }, { -18288, 10, -4 }, { 6869, 10, -4 }, { -1431, 10, -3 }, { -1899, 10, -4 }, { -11552, 10, -4 }, { 10118, 10, -4 }, { -11485, 10, -4 }, { -18449, 10, -4 }, { -12813, 10, -4 }, { 15755, 10, -4 }, { 31523, 10, -4 }, { 10736, 10, -4 }, { 30528, 10, -4 }, { -27994, 10, -4 }, { 16541, 10, -4 }, { -21016, 10, -4 }, { 1024, 10, -4 }, { -1534, 10, -4 }, { -1735, 10, -3 }, { -10382, 10, -4 }, { -3885, 10, -4 }, { -21187, 10, -4 }, { -2867, 10, -3 }, { -2644, 10, -4 }, { -18363, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "03087C2C00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 82364, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40674, 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 { "10165383 225 17968961702945323639", "10498660 4 18187076308688629013", "10906281 52 18343027701061817248", "10930396 42 18122034583048250258", "11445158 3 16961892644856231928", "11477941 20 16390439412103864452", "11578080 2 17316801881878346356", "11640471 11 17244394694007295993", "11720765 8 18272086033706044732", "12035759 4 17545054701508911970", "12363563 72 11815902275231543325", "12788726 201 17981059522491933294", "13004483 165 17984139258756120214", "13083527 12 10447054227750370467", "13134695 92 17846213320026528332", "13149001 5 18338530697998466954", "13965767 371 17168965911324536397", "14341114 328 12685393854004628439", "14713325 29 17614018695096417320", "15163728 17 17462585102039936796", "15210252 30 18117848689886714500", "17134986 127 18260824908311763003", "18981168 100 18114743862106872355", "20465049 17 18269001899394957067", "20600515 1 18337662032747462722", "20626108 58 16128366043629009911", "21864079 5 18113610210159113389", "22907989 373 17471290029405239901", "23557571 272 17468481859628679666", "238 59 17487901322365674582", "3380486 77 18190181196576531498", "3797600 57 13840276900277194396", "427121 178 12036035455220848406", "474 4 18261656122423658849", "633830 44 18410570678717840517", "7399639 24 17549829227456958578", "7808743 9 17827355797730403169", "81228 2 17611477714982225419", "9981440 41 17555427876246015448" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49664, 10, -2 }, { 814, 10, -2 }, { 458, 10, -2 }, { 207, 10, -2 }, { 851, 10, -2 }, { 96, 10, -2 }, { 17, 10, -2 }, { -288, 10, -2 }, { -526, 10, -2 }, { -492, 10, -2 }, { 26, 10, -2 }, { -75, 10, -2 }, { -9, 10, -2 }, { 88, 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 { 1060879, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2771, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 46, 57, 40, 66, 1, 9, 53, 44, 54, 76, 33, 36, 48, 62, 17, 10, 79, 70, 42, 67, 43, 2, 78, 22, 65, 8, 18, 49, 29, 69, 27, 41, 77, 32, 28, 75, 50, 74, 64, 34, 38, 61, 52, 47, 31, 5, 58, 19, 39, 72, 55, 37, 11, 35, 45, 71, 73, 13, 15, 24, 20, 51, 7, 14, 63, 4, 26, 59, 23, 21, 12, 68, 3, 16, 25, 30, 56, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 -0.18", "11 0.08", "12 0.33", "13 0.11", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.42", "22 0.49", "23 0.28", "24 -0.29", "25 -0.3", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.56", "6 0.03", "7 0.08", "8 0.04", "9 0.23" } }, { 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 { 6, 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 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 4 8 9 12 rings", "6 6 7 11 14 15 16 rings", "6 8 9 17 18 19 20 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }