PC-Compounds ::= { { id { id cid 459 }, 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 }, element { s, s, p, o, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 6, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 20, 21, 22, 22 }, aid2 { 18, 33, 19, 34, 5, 7, 8, 9, 16, 17, 22, 23, 37, 38, 15, 21, 28, 16, 20, 29, 20, 24, 32, 23, 24, 24, 35, 36, 16, 18, 25, 26, 19, 22, 27, 19, 21, 23, 30, 31 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single } }, stereo { tetrahedral { center 15, above 10, top 16, bottom 18, below 25, parity any, type tetrahedral }, tetrahedral { center 16, above 4, top 11, bottom 15, below 26, parity any, type tetrahedral }, tetrahedral { center 17, above 4, top 19, bottom 22, below 27, 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, 38 }, conformers { { x { { 1075, 10, -3 }, { 37828, 10, -4 }, { 32088, 10, -4 }, { 7296, 10, -4 }, { 24725, 10, -4 }, { -26133, 10, -4 }, { 31206, 10, -4 }, { 47684, 10, -4 }, { 2678, 10, -3 }, { -10089, 10, -4 }, { -15589, 10, -4 }, { -34602, 10, -4 }, { -39773, 10, -4 }, { -5269, 10, -3 }, { -3215, 10, -4 }, { -2644, 10, -4 }, { 20627, 10, -4 }, { 10545, 10, -4 }, { 2166, 10, -3 }, { -23702, 10, -4 }, { -20637, 10, -4 }, { 29115, 10, -4 }, { -29004, 10, -4 }, { -42227, 10, -4 }, { -9232, 10, -4 }, { -74, 10, -4 }, { 23669, 10, -4 }, { -8894, 10, -4 }, { -17771, 10, -4 }, { 27592, 10, -4 }, { 39789, 10, -4 }, { -3671, 10, -3 }, { -248, 10, -3 }, { 34492, 10, -4 }, { -59034, 10, -4 }, { -54404, 10, -4 }, { 34425, 10, -4 }, { 54245, 10, -4 } }, y { { 34944, 10, -4 }, { 23819, 10, -4 }, { -24259, 10, -4 }, { 4152, 10, -4 }, { -10406, 10, -4 }, { -2343, 10, -4 }, { -33155, 10, -4 }, { -20036, 10, -4 }, { -30846, 10, -4 }, { 11351, 10, -4 }, { 856, 10, -3 }, { -545, 10, -3 }, { -10954, 10, -4 }, { -1895, 10, -3 }, { 20525, 10, -4 }, { 14358, 10, -4 }, { 9103, 10, -4 }, { 23749, 10, -4 }, { 18815, 10, -4 }, { 2203, 10, -4 }, { 3555, 10, -4 }, { -3545, 10, -4 }, { -3456, 10, -4 }, { -11736, 10, -4 }, { 29696, 10, -4 }, { 21943, 10, -4 }, { 14281, 10, -4 }, { 12454, 10, -4 }, { 689, 10, -3 }, { -10061, 10, -4 }, { -1274, 10, -4 }, { -6304, 10, -4 }, { 36143, 10, -4 }, { 32132, 10, -4 }, { -24036, 10, -4 }, { -19413, 10, -4 }, { -42418, 10, -4 }, { -26589, 10, -4 } }, z { { -18263, 10, -4 }, { -3523, 10, -4 }, { -4221, 10, -4 }, { 14964, 10, -4 }, { -163, 10, -4 }, { -26361, 10, -4 }, { 9254, 10, -4 }, { -4875, 10, -4 }, { -16618, 10, -4 }, { -8397, 10, -4 }, { 18259, 10, -4 }, { 12373, 10, -4 }, { -10004, 10, -4 }, { 7954, 10, -4 }, { 697, 10, -4 }, { 1484, 10, -3 }, { 13003, 10, -4 }, { -4729, 10, -4 }, { 1239, 10, -4 }, { 8963, 10, -4 }, { -4137, 10, -4 }, { 11396, 10, -4 }, { -14467, 10, -4 }, { 282, 10, -3 }, { 1393, 10, -4 }, { 22338, 10, -4 }, { 22191, 10, -4 }, { -18416, 10, -4 }, { 28024, 10, -4 }, { 20073, 10, -4 }, { 10677, 10, -4 }, { 22252, 10, -4 }, { -20105, 10, -4 }, { -13505, 10, -4 }, { 1892, 10, -4 }, { 17938, 10, -4 }, { 9046, 10, -4 }, { -8073, 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 "000001CB0000000E" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 334522, 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 { 81492, 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 { "12363563 72 18115017507505947498", "12623949 98 17681009679793790299", "12633257 1 15339113541974930939", "13533116 47 18272089457132349491", "13583140 156 16629375005579452360", "13911987 19 17755324571024447732", "14848160 33 18336252488156299242", "14863182 85 18200029676670763544", "15295992 7 11167954575224560381", "15375462 189 17846498187816348065", "15475509 84 10876114442306189206", "15537594 2 17774443900882113007", "15635459 17 17968374653576775337", "15848702 151 18188208805780769665", "17818456 19 18058181522716342153", "17980427 26 17397885361809620957", "1813 80 18338527339032698510", "20291156 8 18129942278230758298", "20645477 70 18188488093975704345", "20775530 9 18057040212271714286", "21421861 104 17846235361513646953", "235170 7 17822002138133129999", "23557571 272 17168416177428440349", "23598288 3 17988090993460988137", "26353 1 17822861866369497556", "3060560 45 18118122700453189124", "4280585 95 18188765042747994570", "46194498 28 17750794539866812549", "5262128 65 18040989657166301233", "6669772 16 18121227738918258660", "7097593 13 17132106957409239369", "84936 31 18119243115180411997" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44534, 10, -2 }, { 836, 10, -2 }, { 379, 10, -2 }, { 186, 10, -2 }, { 572, 10, -2 }, { 107, 10, -2 }, { -46, 10, -2 }, { 618, 10, -2 }, { -51, 10, -2 }, { -539, 10, -2 }, { -152, 10, -2 }, { 7, 10, -1 }, { -19, 10, -2 }, { 26, 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 { 917012, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2577, 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 { 14, 45, 30, 63, 58, 8, 54, 37, 60, 39, 62, 49, 34, 19, 5, 42, 26, 52, 9, 12, 15, 64, 17, 38, 43, 20, 61, 33, 22, 18, 35, 36, 51, 11, 29, 21, 40, 50, 41, 28, 44, 56, 25, 46, 1, 3, 57, 6, 4, 59, 47, 27, 48, 16, 2, 31, 10, 55, 53, 24, 23, 7, 13, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.28", "10 -0.87", "11 -0.87", "12 -0.55", "13 -0.66", "14 -0.85", "15 0.51", "16 0.65", "17 0.42", "18 -0.04", "19 -0.04", "2 -0.28", "20 0.2", "21 0.11", "22 0.28", "23 0.77", "24 0.55", "28 0.4", "29 0.4", "3 1.51", "32 0.4", "33 0.18", "34 0.18", "35 0.4", "36 0.4", "37 0.5", "38 0.5", "4 -0.56", "5 -0.55", "6 -0.57", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { 38, 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 { "16", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 12 donor", "1 13 donor", "1 14 donor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 3 7 8 9 anion", "6 10 11 15 16 20 21 rings", "6 12 13 20 21 23 24 rings", "6 4 15 16 17 18 19 rings" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 69 } } }