PC-Compounds ::= { { id { id cid 8179 }, 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 }, element { o, o, o, c, c, c, c, c, c, c, c, h, h, 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, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 4, 5, 6, 8, 7, 9, 6, 12, 13, 7, 14, 15, 16, 17, 18, 19, 10, 20, 21, 11, 22, 23, 24, 25, 26, 27, 28, 29 }, 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, 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, 27, 28, 29 }, conformers { { x { { -7, 10, -4 }, { 35667, 10, -4 }, { -35665, 10, -4 }, { 11751, 10, -4 }, { -11749, 10, -4 }, { 23909, 10, -4 }, { -23909, 10, -4 }, { 47409, 10, -4 }, { -47409, 10, -4 }, { 59541, 10, -4 }, { -59539, 10, -4 }, { 11941, 10, -4 }, { 11901, 10, -4 }, { -11944, 10, -4 }, { -11904, 10, -4 }, { 23693, 10, -4 }, { 23782, 10, -4 }, { -23695, 10, -4 }, { -23785, 10, -4 }, { 47536, 10, -4 }, { 47583, 10, -4 }, { -47537, 10, -4 }, { -47585, 10, -4 }, { 68783, 10, -4 }, { 59511, 10, -4 }, { 59461, 10, -4 }, { -68783, 10, -4 }, { -59509, 10, -4 }, { -59457, 10, -4 } }, y { { 3789, 10, -4 }, { -3155, 10, -4 }, { -3154, 10, -4 }, { -4217, 10, -4 }, { -421, 10, -3 }, { 4848, 10, -4 }, { 4853, 10, -4 }, { 4839, 10, -4 }, { 4837, 10, -4 }, { -4213, 10, -4 }, { -4217, 10, -4 }, { -10682, 10, -4 }, { -10691, 10, -4 }, { -10676, 10, -4 }, { -10686, 10, -4 }, { 11423, 10, -4 }, { 11213, 10, -4 }, { 11428, 10, -4 }, { 11216, 10, -4 }, { 10968, 10, -4 }, { 11438, 10, -4 }, { 10967, 10, -4 }, { 11435, 10, -4 }, { 163, 10, -3 }, { -10502, 10, -4 }, { -10963, 10, -4 }, { 1625, 10, -4 }, { -10507, 10, -4 }, { -10966, 10, -4 } }, z { { 0, 10, 0 }, { 112, 10, -4 }, { -112, 10, -4 }, { -31, 10, -4 }, { 31, 10, -4 }, { -63, 10, -4 }, { 64, 10, -4 }, { -132, 10, -4 }, { 131, 10, -4 }, { 7, 10, -3 }, { -69, 10, -4 }, { 8827, 10, -4 }, { -8883, 10, -4 }, { -8826, 10, -4 }, { 8881, 10, -4 }, { 8713, 10, -4 }, { -8995, 10, -4 }, { -8711, 10, -4 }, { 8996, 10, -4 }, { -9215, 10, -4 }, { 8615, 10, -4 }, { 9213, 10, -4 }, { -8616, 10, -4 }, { -11, 10, -3 }, { 9034, 10, -4 }, { -8552, 10, -4 }, { 11, 10, -3 }, { -9032, 10, -4 }, { 8553, 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 "00001FF300000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 142748, 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 { "12091667 2 18259985972914142737", "14123238 8 18410293609696937269", "1420 363 18410017641126951387", "17834072 33 18342175608781650820", "17834076 25 18410575088958065698", "187816 3 15841835555546145051", "20645477 70 17560809762837739766", "20719005 15 18410575084668379648", "20767249 13 18410575088958059201", "20767249 213 18187366553618805596", "23402539 116 18131626790358533333", "23521765 1 18341895190345678855", "366044 4 18408603669158099611", "42788 4 18410855460128272229", "8209 1 18410292510174753524" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20877, 10, -2 }, { 152, 10, -1 }, { 78, 10, -2 }, { 59, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { 0, 10, 0 }, { -104, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 369188, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1375, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 38, 12, 18, 39, 9, 21, 17, 54, 45, 29, 56, 20, 10, 19, 14, 33, 26, 27, 48, 30, 42, 32, 49, 36, 43, 16, 25, 51, 41, 37, 13, 40, 52, 34, 44, 46, 3, 24, 23, 50, 47, 11, 1, 6, 31, 15, 4, 7, 53, 28, 35, 22, 2, 57, 55, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.56", "2 -0.56", "3 -0.56", "4 0.28", "5 0.28", "6 0.28", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 8, 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 acceptor", "1 2 acceptor", "1 3 acceptor" } } }, 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 } } }