PC-Compounds ::= { { id { id cid 547324 }, 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 }, element { 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, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 3, 5, 16, 3, 4, 12, 13, 14, 15, 6, 7, 8, 17, 18, 9, 19, 10, 20, 21, 22, 23, 11, 24, 11, 25, 26 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { 28203, 10, -4 }, { 4194, 10, -4 }, { 14586, 10, -4 }, { -9776, 10, -4 }, { 37926, 10, -4 }, { -16393, 10, -4 }, { -16225, 10, -4 }, { 52134, 10, -4 }, { -29457, 10, -4 }, { -29288, 10, -4 }, { -35904, 10, -4 }, { 5646, 10, -4 }, { 5767, 10, -4 }, { 13077, 10, -4 }, { 12985, 10, -4 }, { 29696, 10, -4 }, { 36468, 10, -4 }, { 36691, 10, -4 }, { -11473, 10, -4 }, { -11173, 10, -4 }, { 54199, 10, -4 }, { 53891, 10, -4 }, { 59307, 10, -4 }, { -34606, 10, -4 }, { -34308, 10, -4 }, { -46074, 10, -4 } }, y { { -89, 10, -4 }, { -231, 10, -4 }, { -211, 10, -4 }, { -88, 10, -4 }, { 33, 10, -4 }, { -12101, 10, -4 }, { 12058, 10, -4 }, { 237, 10, -4 }, { -11969, 10, -4 }, { 12189, 10, -4 }, { 174, 10, -4 }, { -9028, 10, -4 }, { 8452, 10, -4 }, { -9054, 10, -4 }, { 862, 10, -3 }, { -8263, 10, -4 }, { 8897, 10, -4 }, { -8817, 10, -4 }, { -2163, 10, -3 }, { 21486, 10, -4 }, { -8641, 10, -4 }, { 9104, 10, -4 }, { 412, 10, -4 }, { -21323, 10, -4 }, { 21644, 10, -4 }, { 277, 10, -4 } }, z { { -3614, 10, -4 }, { -9677, 10, -4 }, { 1624, 10, -4 }, { -4454, 10, -4 }, { 722, 10, -3 }, { -1907, 10, -4 }, { -2112, 10, -4 }, { 1843, 10, -4 }, { 2979, 10, -4 }, { 2776, 10, -4 }, { 5322, 10, -4 }, { -16089, 10, -4 }, { -16215, 10, -4 }, { 795, 10, -3 }, { 7941, 10, -4 }, { -9521, 10, -4 }, { 13505, 10, -4 }, { 13574, 10, -4 }, { -367, 10, -3 }, { -4036, 10, -4 }, { -4229, 10, -4 }, { -4342, 10, -4 }, { 1011, 10, -3 }, { 4968, 10, -4 }, { 4606, 10, -4 }, { 9131, 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 "000859FC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 119825, 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 { 15223, 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 { "12251169 10 18409168822250005876", "124424 183 18060414711940263328", "13024252 1 14562529570667556765", "13214271 11 17988923370907250933", "13897977 58 18410016567538277172", "15219456 202 17917157095615716166", "18186145 218 15267340739013152458", "200 152 15213016063601144379", "20279233 1 17775290456195041286", "20645464 45 17917998273782485807", "20645477 70 12974149767319812592", "20711985 327 17167867469480701150", "20828058 21 18413110563457422174", "20828058 44 18407476661397211626", "21119208 17 10735877270401349904", "21650355 55 18337111262998986769", "22485316 2 16081081576368016680", "23402539 116 18272362092997371023", "23403322 49 12396291548168648120", "42 15 18408322160216964554", "449060 50 18272370871599332852" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22139, 10, -2 }, { 863, 10, -2 }, { 115, 10, -2 }, { 83, 10, -2 }, { 1169, 10, -2 }, { 1, 10, -2 }, { -4, 10, -2 }, { 7, 10, -2 }, { 211, 10, -2 }, { -123, 10, -2 }, { 3, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { 1, 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 { 43758, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1316, 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, 10, 8, 7, 3, 6, 12, 4, 2, 9, 13, 5, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.9", "10 -0.15", "11 -0.15", "16 0.36", "19 0.15", "2 0.14", "20 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.27", "4 -0.14", "5 0.27", "6 -0.15", "7 -0.15", "9 -0.15" } }, { 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 { 4, 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 { "3", "1 1 cation", "1 1 donor", "6 4 6 7 9 10 11 rings" } } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }