PC-Compounds ::= { { id { id cid 10805 }, 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 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13 }, aid2 { 5, 20, 10, 13, 8, 21, 11, 22, 6, 8, 14, 7, 9, 10, 15, 16, 17, 12, 18, 11, 12, 19, 23, 24, 25 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 8, below 14, 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 }, conformers { { x { { 26732, 10, -4 }, { -22082, 10, -4 }, { 27019, 10, -4 }, { -31706, 10, -4 }, { 23791, 10, -4 }, { 9119, 10, -4 }, { 225, 10, -4 }, { 2925, 10, -3 }, { 4289, 10, -4 }, { -13498, 10, -4 }, { -18327, 10, -4 }, { -9435, 10, -4 }, { -25376, 10, -4 }, { 29155, 10, -4 }, { 3848, 10, -4 }, { 24605, 10, -4 }, { 40025, 10, -4 }, { 11083, 10, -4 }, { -13062, 10, -4 }, { 36377, 10, -4 }, { 30697, 10, -4 }, { -33182, 10, -4 }, { -3022, 10, -3 }, { -16402, 10, -4 }, { -32343, 10, -4 } }, y { { 71, 10, -4 }, { -13946, 10, -4 }, { -6603, 10, -4 }, { 10547, 10, -4 }, { 2534, 10, -4 }, { 4618, 10, -4 }, { -5721, 10, -4 }, { -9154, 10, -4 }, { 1691, 10, -3 }, { -3771, 10, -4 }, { 8519, 10, -4 }, { 1886, 10, -3 }, { -22864, 10, -4 }, { 11667, 10, -4 }, { -15313, 10, -4 }, { -18697, 10, -4 }, { -10239, 10, -4 }, { 25067, 10, -4 }, { 28484, 10, -4 }, { -883, 10, -4 }, { -14137, 10, -4 }, { 19617, 10, -4 }, { -17468, 10, -4 }, { -27966, 10, -4 }, { -3036, 10, -3 } }, z { { -17497, 10, -4 }, { -6266, 10, -4 }, { 18454, 10, -4 }, { 2686, 10, -4 }, { -3689, 10, -4 }, { -2018, 10, -4 }, { -4945, 10, -4 }, { 4659, 10, -4 }, { 2474, 10, -4 }, { -3378, 10, -4 }, { 1114, 10, -4 }, { 4038, 10, -4 }, { 4366, 10, -4 }, { -827, 10, -4 }, { -8556, 10, -4 }, { 1959, 10, -4 }, { 2993, 10, -4 }, { 48, 10, -2 }, { 7547, 10, -4 }, { -18303, 10, -4 }, { 23379, 10, -4 }, { 5872, 10, -4 }, { 12565, 10, -4 }, { 8006, 10, -4 }, { 517, 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 "00002A3500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 412497, 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 { 35522, 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 { "10857977 72 18131345336582228820", "12382932 28 18342732992520838074", "12932764 1 18040157305452269300", "13538477 17 18334298638950625812", "15310529 11 17240774942778008949", "161256 15 17910965956235596445", "16945 1 18341616958222588837", "19786989 88 15358559556321289564", "20645464 45 17417518112833180720", "20645476 183 17969523566039670391", "20645477 70 17693656331076721743", "20653091 64 18190738824558797520", "20711983 138 17417261922255017140", "20715346 28 17489871552681778318", "20871998 184 18131631196694285743", "20871998 22 18128549347163927015", "21061003 4 15481569494290358766", "232386 152 18409441479959583610", "23552423 10 18190465058911389189", "23559900 14 18201164244211980318", "23598294 1 18338811086137065459", "25610 171 18131627872389501128", "2748010 2 18200310060409698485", "3071541 236 18338792295902941801", "81228 2 18201441320388299217" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24406, 10, -2 }, { 47, 10, -1 }, { 197, 10, -2 }, { 11, 10, -1 }, { 82, 10, -2 }, { 16, 10, -2 }, { -6, 10, -2 }, { 161, 10, -2 }, { -39, 10, -2 }, { -154, 10, -2 }, { -38, 10, -2 }, { 1, 10, 0 }, { 22, 10, -2 }, { -36, 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 { 501737, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1412, 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, 11, 4, 6, 13, 15, 5, 14, 9, 7, 3, 12, 16, 2, 8, 10 } } } } }, 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 -0.68", "10 0.08", "11 0.08", "12 -0.15", "13 0.28", "15 0.15", "18 0.15", "19 0.15", "2 -0.36", "20 0.4", "21 0.4", "22 0.45", "3 -0.68", "4 -0.53", "5 0.42", "6 -0.14", "7 -0.15", "8 0.28", "9 -0.15" } }, { 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 { 3, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 donor", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }