PC-Compounds ::= { { id { id cid 54703377 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 12, 14, 14, 14 }, aid2 { 10, 13, 22, 12, 13, 6, 12, 18, 8, 9, 10, 11, 13, 10, 15, 11, 16, 17, 14, 19, 20, 21 }, order { single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 20482, 10, -4 }, { 34289, 10, -4 }, { -34382, 10, -4 }, { 38876, 10, -4 }, { -24398, 10, -4 }, { -10715, 10, -4 }, { 16635, 10, -4 }, { -1493, 10, -4 }, { -6262, 10, -4 }, { 12182, 10, -4 }, { 7412, 10, -4 }, { -35044, 10, -4 }, { 30815, 10, -4 }, { -48397, 10, -4 }, { -511, 10, -3 }, { -12784, 10, -4 }, { 10713, 10, -4 }, { -26848, 10, -4 }, { -49162, 10, -4 }, { -49442, 10, -4 }, { -56459, 10, -4 }, { 43805, 10, -4 } }, y { { 21158, 10, -4 }, { -13608, 10, -4 }, { -14831, 10, -4 }, { -1412, 10, -4 }, { 6443, 10, -4 }, { 3715, 10, -4 }, { -1763, 10, -4 }, { 14143, 10, -4 }, { -9453, 10, -4 }, { 11405, 10, -4 }, { -12191, 10, -4 }, { -2633, 10, -4 }, { -5321, 10, -4 }, { 4348, 10, -4 }, { 24385, 10, -4 }, { -18041, 10, -4 }, { -22506, 10, -4 }, { 16284, 10, -4 }, { 10023, 10, -4 }, { 11133, 10, -4 }, { -3033, 10, -4 }, { -15974, 10, -4 } }, z { { -1648, 10, -4 }, { -9449, 10, -4 }, { 1378, 10, -4 }, { 9176, 10, -4 }, { -502, 10, -4 }, { -214, 10, -4 }, { 364, 10, -4 }, { -1105, 10, -4 }, { 965, 10, -4 }, { -816, 10, -4 }, { 1251, 10, -4 }, { 263, 10, -4 }, { 737, 10, -4 }, { -4, 10, -2 }, { -2022, 10, -4 }, { 171, 10, -3 }, { 2221, 10, -4 }, { -1383, 10, -4 }, { -9717, 10, -4 }, { 8113, 10, -4 }, { -77, 10, -4 }, { -9157, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342B51100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 515387, 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 { 30504, 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 { "10219947 1 17989488502355859934", "11132069 177 18411979161275694443", "11401426 45 18410285909100163435", "11471102 20 18410008840712516741", "11543360 7 15285653121752595099", "12032990 46 18411423886228396942", "12932764 1 17313372440422870283", "13675066 3 18131348613863776403", "13690532 89 18409165476576087730", "13922767 16 18411976975021296297", "14115302 16 17095530586726046978", "14251717 144 18411698798595234695", "14252887 29 18273219672769070338", "14325111 11 18337110180662128717", "14344429 50 18259984886018443596", "14911166 2 18334864896018458598", "15536298 74 18341895229063915416", "16945 1 18335706000912308464", "18175812 5 18187365458697466391", "18186145 218 17967809474962588679", "18522853 276 18341891883458504345", "200 152 18059848472669491349", "20201158 50 18408041788793745379", "20645477 70 18411135861838016791", "20871998 22 18341052904699624590", "21501502 16 18193835079103609286", "21501925 9 18411694404769811912", "221490 88 18263654024792200851", "22959321 4 18337392759450624803", "23402539 116 18342727516379539342", "23402655 69 18411136935495431757", "23463225 33 18408602573693044925", "23559900 14 18411420601253694166", "2748010 2 18191030207872007762", "5104073 3 18337112371290571001", "7364860 26 18270401723599708704", "8809292 202 18186525431861630291" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25966, 10, -2 }, { 745, 10, -2 }, { 16, 10, -1 }, { 69, 10, -2 }, { 498, 10, -2 }, { 36, 10, -2 }, { 1, 10, -2 }, { -122, 10, -2 }, { -18, 10, -2 }, { -53, 10, -2 }, { 12, 10, -2 }, { -35, 10, -2 }, { -7, 10, -2 }, { 22, 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 { 54686, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1454, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 4, 2, 3 } } } } }, 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 -0.83", "10 -0.17", "11 -0.15", "12 0.57", "13 0.63", "14 0.06", "15 0.15", "16 0.15", "17 0.15", "18 0.37", "2 -0.65", "22 0.5", "3 -0.57", "4 -0.57", "5 -0.55", "6 0.12", "7 0.09", "8 -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 { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 2 4 13 anion", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 14, 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 7 } } }