PC-Compounds ::= { { id { id cid 54696335 }, 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, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16 }, aid2 { 7, 25, 9, 6, 9, 19, 7, 8, 9, 6, 7, 10, 11, 12, 17, 18, 13, 20, 14, 21, 15, 22, 14, 23, 24, 16, 26, 27, 28, 29 }, order { single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 22, right 15, rtop 26, rbottom 16, parity opposite, type planar } }, 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 { { -2432, 10, -4 }, { -12462, 10, -4 }, { 8687, 10, -4 }, { -8558, 10, -4 }, { 14233, 10, -4 }, { 18053, 10, -4 }, { 341, 10, -4 }, { -22971, 10, -4 }, { -4435, 10, -4 }, { 23816, 10, -4 }, { 31059, 10, -4 }, { -32162, 10, -4 }, { 3682, 10, -3 }, { 40451, 10, -4 }, { -40546, 10, -4 }, { -49893, 10, -4 }, { -2556, 10, -3 }, { -2471, 10, -3 }, { 11762, 10, -4 }, { 21352, 10, -4 }, { 33928, 10, -4 }, { -32181, 10, -4 }, { 44112, 10, -4 }, { 50554, 10, -4 }, { -11872, 10, -4 }, { -40739, 10, -4 }, { -60215, 10, -4 }, { -49123, 10, -4 }, { -47705, 10, -4 } }, y { { 21031, 10, -4 }, { -25304, 10, -4 }, { -17704, 10, -4 }, { -2091, 10, -4 }, { 5776, 10, -4 }, { -7278, 10, -4 }, { 7994, 10, -4 }, { -867, 10, -4 }, { -15984, 10, -4 }, { 1595, 10, -3 }, { -1019, 10, -3 }, { -1302, 10, -4 }, { 1308, 10, -3 }, { 24, 10, -4 }, { 8656, 10, -4 }, { 8207, 10, -4 }, { -9103, 10, -4 }, { 8144, 10, -4 }, { -27035, 10, -4 }, { 26268, 10, -4 }, { -20349, 10, -4 }, { -10324, 10, -4 }, { 21089, 10, -4 }, { -2172, 10, -4 }, { 2193, 10, -3 }, { 17692, 10, -4 }, { 9268, 10, -4 }, { -1171, 10, -4 }, { 16452, 10, -4 } }, z { { -9668, 10, -4 }, { -307, 10, -3 }, { 1076, 10, -4 }, { -6592, 10, -4 }, { -1649, 10, -4 }, { 176, 10, -3 }, { -6147, 10, -4 }, { -10749, 10, -4 }, { -2729, 10, -4 }, { -391, 10, -4 }, { 6026, 10, -4 }, { 1029, 10, -4 }, { 389, 10, -3 }, { 7052, 10, -4 }, { 4264, 10, -4 }, { 15896, 10, -4 }, { -17532, 10, -4 }, { -16727, 10, -4 }, { 3673, 10, -4 }, { -2786, 10, -4 }, { 8615, 10, -4 }, { 7098, 10, -4 }, { 474, 10, -3 }, { 1037, 10, -3 }, { -11687, 10, -4 }, { -1771, 10, -4 }, { 12422, 10, -4 }, { 21488, 10, -4 }, { 2275, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342998F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 34577, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3047, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10465860 228 18130515115277853755", "10493431 412 18338799021515798264", "10967382 1 18335969922690087294", "10980938 120 18335135397195407310", "11132069 177 18337371834317165632", "11471102 22 18188498977765483329", "12236239 1 17988914566677734637", "12251169 10 18409164419845158888", "12382932 28 18337385041030416478", "12390115 104 17978799239975686432", "13140716 1 18335694005364225482", "13380535 21 18335982077384380862", "13583140 156 16443885233161829468", "14178342 30 18049989280361950362", "14252887 29 18114187393216837715", "14445660 50 18339920527876682368", "15209294 21 18202845452734872953", "15309172 13 18408316675185018503", "15375462 189 17895181195661325610", "15775835 57 17988927764774819801", "16945 1 18263342760154238870", "17844478 74 17530674394723351492", "1798214 20 7853569085305437569", "18186145 218 18342735204428846156", "20157964 124 18125439714693137637", "20261772 1 18408044022023518153", "20739085 24 18262252009811717564", "21501502 16 18192422189925179110", "21637258 2 14996277033057189224", "22182313 1 18118392948047187228", "23184049 59 18407760326490751557", "2334 1 18046614883540091574", "23463225 33 18261100924601194958", "23557571 272 15339117983466701133", "2748010 2 17832968469888173398", "276578 36 18342182158627778649", "5104073 3 18264475364837217296", "58807428 26 18335124411080891594", "633830 44 18131917052569260973", "76465 3 10809331261439468920" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31255, 10, -2 }, { 785, 10, -2 }, { 198, 10, -2 }, { 103, 10, -2 }, { 493, 10, -2 }, { 55, 10, -2 }, { 12, 10, -2 }, { -276, 10, -2 }, { 397, 10, -2 }, { -31, 10, -2 }, { -18, 10, -2 }, { 8, 10, -1 }, { -22, 10, -2 }, { -63, 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 { 666885, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1724, 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 "2012.02.08" }, value ivec { 1, 5, 4, 6, 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 { "24", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.29", "13 -0.15", "14 -0.15", "15 -0.29", "16 0.14", "19 0.37", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.45", "26 0.15", "3 -0.55", "4 -0.12", "5 0.03", "6 0.12", "7 0.05", "8 0.28", "9 0.62" } }, { 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 { 2, 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 1 donor", "1 16 hydrophobe", "1 2 acceptor", "1 3 donor", "6 3 4 5 6 7 9 rings", "6 5 6 10 11 13 14 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 15 } } }