PC-Compounds ::= { { id { id cid 70570945 }, 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, o, o, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 9, 20, 12, 14, 34, 14, 7, 8, 9, 7, 10, 12, 21, 11, 14, 22, 23, 11, 24, 25, 13, 15, 16, 17, 26, 18, 27, 19, 28, 19, 29, 30, 31, 32, 33 }, order { single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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, 30, 31, 32, 33, 34 }, conformers { { x { { 29111, 10, -4 }, { -21065, 10, -4 }, { 43172, 10, -4 }, { 42198, 10, -4 }, { 17913, 10, -4 }, { -3972, 10, -4 }, { 4555, 10, -4 }, { 22747, 10, -4 }, { 26832, 10, -4 }, { 862, 10, -4 }, { 1422, 10, -3 }, { -18288, 10, -4 }, { -28732, 10, -4 }, { 36648, 10, -4 }, { -41942, 10, -4 }, { -25538, 10, -4 }, { -51961, 10, -4 }, { -35555, 10, -4 }, { -48768, 10, -4 }, { 37565, 10, -4 }, { 717, 10, -4 }, { 36337, 10, -4 }, { 2223, 10, -3 }, { -5703, 10, -4 }, { 17828, 10, -4 }, { -44696, 10, -4 }, { -15394, 10, -4 }, { -62249, 10, -4 }, { -33075, 10, -4 }, { -56567, 10, -4 }, { 38982, 10, -4 }, { 32959, 10, -4 }, { 4734, 10, -3 }, { 52522, 10, -4 } }, y { { -22116, 10, -4 }, { 16434, 10, -4 }, { 18964, 10, -4 }, { -2258, 10, -4 }, { -1437, 10, -4 }, { 8691, 10, -4 }, { -914, 10, -4 }, { 7644, 10, -4 }, { -11827, 10, -4 }, { 17773, 10, -4 }, { 17249, 10, -4 }, { 9243, 10, -4 }, { 1757, 10, -4 }, { 7316, 10, -4 }, { 2644, 10, -4 }, { -6299, 10, -4 }, { -4528, 10, -4 }, { -1347, 10, -3 }, { -12584, 10, -4 }, { -32281, 10, -4 }, { -798, 10, -3 }, { -734, 10, -3 }, { -16157, 10, -4 }, { 25288, 10, -4 }, { 24369, 10, -4 }, { 8849, 10, -4 }, { -7278, 10, -4 }, { -384, 10, -3 }, { -19746, 10, -4 }, { -18168, 10, -4 }, { -39877, 10, -4 }, { -37003, 10, -4 }, { -28144, 10, -4 }, { 18654, 10, -4 } }, z { { 2482, 10, -4 }, { 18535, 10, -4 }, { -5092, 10, -4 }, { -13179, 10, -4 }, { 604, 10, -3 }, { 4577, 10, -4 }, { 10018, 10, -4 }, { -338, 10, -3 }, { 1202, 10, -3 }, { -4844, 10, -4 }, { -8822, 10, -4 }, { 8822, 10, -4 }, { 2015, 10, -4 }, { -7716, 10, -4 }, { 6403, 10, -4 }, { -8913, 10, -4 }, { -138, 10, -4 }, { -15455, 10, -4 }, { -11067, 10, -4 }, { 7694, 10, -4 }, { 17341, 10, -4 }, { 15171, 10, -4 }, { 20992, 10, -4 }, { -915, 10, -3 }, { -16203, 10, -4 }, { 1489, 10, -3 }, { -12659, 10, -4 }, { 3276, 10, -4 }, { -23966, 10, -4 }, { -16161, 10, -4 }, { -4, 10, -3 }, { 16425, 10, -4 }, { 10355, 10, -4 }, { -8044, 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 "0434D3C100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 709688, 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 { 35583, 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 { "10042902 136 18130784504423056406", "11578080 2 18197751393815516121", "11796584 16 17917715699415583903", "12236239 1 18341901813792183633", "12403259 118 9006790786862681903", "12553582 1 17917706929255804375", "12633257 1 15625639700915799347", "12788726 201 17989216923469044521", "13009979 54 18128538171906975434", "13083527 12 17969200284521220114", "13167823 11 18272094893816829173", "13257819 101 15792294929322352782", "13911987 19 17679321890531888420", "14576447 43 18411134779094703935", "15099037 8 18340202973236349442", "15342816 4 18342744009349127940", "15375462 189 18272089435208775641", "15537594 2 18272091647317873823", "15842332 3 18198919036376879760", "16752209 62 17988638572068951721", "17134984 74 18192416692536443271", "17349148 13 18113890568422838616", "1813 80 18337113341267669391", "18222031 100 16988271075921522845", "200 152 18409171047296584577", "20281475 54 18342171133599691281", "20645477 70 17894349960333277002", "21054139 6 18267579290104221014", "21285901 2 17095515188883065487", "22646028 28 18341046341879099307", "23366157 5 17770766121078080425", "235170 7 17022896848584926671", "23557571 272 16128108758346363193", "23559900 14 17060626593980650432", "23596394 208 17385722465577568042", "23598288 3 18269564832237296017", "23598291 2 18265339408386685497", "2838139 119 14563673178756593686", "3004659 81 18272652346465299943", "351380 3 18131071571557377807", "4072396 5 17458892847546639168", "46194498 28 17096085908849043751", "474 4 18119814857190610752", "5281201 14 17022897930726261775", "602551 16 16988846098426535775", "603831 33 18413108372523207625", "633830 44 17458342988399893233", "7164475 11 18263355910959360580", "7495541 125 16056884658557120560" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 1012, 10, -2 }, { 234, 10, -2 }, { 138, 10, -2 }, { 463, 10, -2 }, { 14, 10, -1 }, { 4, 10, -2 }, { 389, 10, -2 }, { -234, 10, -2 }, { -3, 10, 0 }, { 16, 10, -2 }, { 41, 10, -2 }, { -1, 10, -2 }, { -216, 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 { 835699, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2135, 10, -1 } } } } }, 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, 7, 2, 6, 8, 4, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.56", "10 -0.15", "11 -0.15", "12 0.4", "13 0.09", "14 0.63", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.28", "21 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "34 0.5", "4 -0.57", "5 -0.14", "6 0.09", "7 -0.15", "8 0.09", "9 0.42" } }, { 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 { 5, 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 3 acceptor", "1 4 acceptor", "3 3 4 14 anion", "6 13 15 16 17 18 19 rings", "6 5 6 7 8 10 11 rings" } } }, count { heavy-atom 20, 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 } } }