PC-Compounds ::= { { id { id cid 60841541 }, 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 }, element { o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16 }, aid2 { 8, 13, 34, 8, 9, 23, 7, 16, 24, 6, 7, 17, 18, 8, 19, 20, 21, 22, 10, 11, 12, 13, 14, 25, 15, 26, 27, 28, 15, 29, 30, 31, 32, 33 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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, 30, 31, 32, 33, 34 }, conformers { { x { { 7376, 10, -4 }, { -18228, 10, -4 }, { -4507, 10, -4 }, { 56749, 10, -4 }, { 32264, 10, -4 }, { 19447, 10, -4 }, { 44643, 10, -4 }, { 6881, 10, -4 }, { -18016, 10, -4 }, { -28412, 10, -4 }, { -2087, 10, -3 }, { -41663, 10, -4 }, { -25652, 10, -4 }, { -34122, 10, -4 }, { -44519, 10, -4 }, { 68629, 10, -4 }, { 3256, 10, -3 }, { 32206, 10, -4 }, { 19236, 10, -4 }, { 19129, 10, -4 }, { 4466, 10, -3 }, { 44225, 10, -4 }, { -3023, 10, -4 }, { 56583, 10, -4 }, { -1344, 10, -3 }, { -49887, 10, -4 }, { -19967, 10, -4 }, { -34902, 10, -4 }, { -36361, 10, -4 }, { -54836, 10, -4 }, { 69294, 10, -4 }, { 68787, 10, -4 }, { 77561, 10, -4 }, { -16462, 10, -4 } }, y { { -17207, 10, -4 }, { 27332, 10, -4 }, { 2867, 10, -4 }, { -3885, 10, -4 }, { -4765, 10, -4 }, { 3469, 10, -4 }, { 4151, 10, -4 }, { -506, 10, -3 }, { -132, 10, -3 }, { 7889, 10, -4 }, { -14856, 10, -4 }, { 3564, 10, -4 }, { 22448, 10, -4 }, { -19182, 10, -4 }, { -9971, 10, -4 }, { 4524, 10, -4 }, { -1225, 10, -3 }, { -10301, 10, -4 }, { 8701, 10, -4 }, { 11015, 10, -4 }, { 9523, 10, -4 }, { 11598, 10, -4 }, { 12844, 10, -4 }, { -9033, 10, -4 }, { -22622, 10, -4 }, { 10601, 10, -4 }, { 24092, 10, -4 }, { 28273, 10, -4 }, { -29719, 10, -4 }, { -13341, 10, -4 }, { 9965, 10, -4 }, { 11697, 10, -4 }, { -1747, 10, -4 }, { 36747, 10, -4 } }, z { { -1476, 10, -4 }, { -7113, 10, -4 }, { 126, 10, -3 }, { -419, 10, -4 }, { 65, 10, -4 }, { 1225, 10, -4 }, { 789, 10, -4 }, { 147, 10, -4 }, { 766, 10, -4 }, { 2047, 10, -4 }, { -1026, 10, -4 }, { 1535, 10, -4 }, { 3978, 10, -4 }, { -1538, 10, -4 }, { -258, 10, -4 }, { 16, 10, -4 }, { 8089, 10, -4 }, { -9414, 10, -4 }, { 10861, 10, -4 }, { -6729, 10, -4 }, { 1035, 10, -3 }, { -7255, 10, -4 }, { 254, 10, -3 }, { -9219, 10, -4 }, { -21, 10, -2 }, { 2516, 10, -4 }, { 13199, 10, -4 }, { 4664, 10, -4 }, { -2934, 10, -4 }, { -657, 10, -4 }, { 9494, 10, -4 }, { -8255, 10, -4 }, { -803, 10, -4 }, { -5442, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03A05E4500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 329334, 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 { 35523, 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 { "10680689 15 18410017636852972842", "10912923 1 18040713658989752960", "11315181 36 18113901593508720552", "12107183 9 17686048397795924458", "12236239 1 17967249802232750978", "12390115 104 17986125023731472561", "12403259 415 17989198261994593728", "13167823 11 18335979792652008330", "13288520 33 18341050800297745599", "13403585 85 18341889719253942568", "13897977 58 18410013225784455081", "15042514 8 18268149953597983279", "17834072 33 18334577979845587588", "17844677 252 18341901792575816512", "18927931 339 18411706512356790839", "19433438 28 18272083924997882640", "19489759 90 18407759240227899330", "20300324 65 18410576197128284417", "20645477 56 18341051822230982273", "20645477 70 16988291863711098206", "21267235 1 18338240474500097155", "21426921 1 18410855451897183181", "2297311 6 18343309179579127276", "2306618 200 18202290186541072801", "23402539 116 18410569617486462871", "23557571 272 18201726132665284124", "23559900 14 18342167903658022104", "3545911 37 18412826875934399826", "4214541 1 18412263909186237720", "42788 4 18413108377461616530", "5104073 3 18339645521084082946", "573450 72 18262226738535001338", "58051976 378 18413390921094159814", "6327066 14 18044932364562635205" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30757, 10, -2 }, { 1264, 10, -2 }, { 202, 10, -2 }, { 64, 10, -2 }, { 2451, 10, -2 }, { 92, 10, -2 }, { -1, 10, -2 }, { -18, 10, -2 }, { 12, 10, -2 }, { -267, 10, -2 }, { -22, 10, -2 }, { -1, 10, -1 }, { 9, 10, -2 }, { -4, 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 { 616751, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 181, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 26, 58, 22, 79, 25, 7, 13, 4, 47, 70, 80, 28, 16, 40, 66, 12, 74, 9, 46, 52, 59, 61, 11, 23, 77, 32, 60, 15, 8, 20, 69, 83, 27, 51, 78, 71, 21, 81, 43, 45, 41, 67, 56, 3, 37, 57, 82, 19, 5, 14, 49, 55, 35, 36, 53, 68, 72, 62, 24, 54, 42, 39, 63, 76, 64, 18, 6, 2, 65, 30, 73, 75, 31, 17, 33, 50, 44, 10, 29, 48, 34, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.57", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.42", "14 -0.15", "15 -0.15", "16 0.27", "2 -0.68", "23 0.37", "24 0.36", "25 0.15", "26 0.15", "29 0.15", "3 -0.55", "30 0.15", "34 0.4", "4 -0.9", "6 0.06", "7 0.27", "8 0.57", "9 0.12" } }, { 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 { 7, 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 2 acceptor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "6 9 10 11 12 14 15 rings" } } }, count { heavy-atom 16, 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 3 } } }