PC-Compounds ::= { { id { id cid 13061 }, 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 }, element { br, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14 }, aid2 { 5, 3, 4, 15, 16, 5, 6, 7, 8, 9, 10, 17, 11, 18, 12, 19, 13, 20, 13, 21, 14, 22, 14, 23, 24, 25 }, order { single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 1104, 10, -3 }, { -979, 10, -4 }, { 11786, 10, -4 }, { -13421, 10, -4 }, { 17969, 10, -4 }, { 1699, 10, -3 }, { -14637, 10, -4 }, { -23837, 10, -4 }, { 29705, 10, -4 }, { 28726, 10, -4 }, { -26269, 10, -4 }, { -3547, 10, -3 }, { 35084, 10, -4 }, { -36686, 10, -4 }, { -816, 10, -4 }, { -1286, 10, -4 }, { 12233, 10, -4 }, { -691, 10, -3 }, { -23039, 10, -4 }, { 34802, 10, -4 }, { 32928, 10, -4 }, { -27243, 10, -4 }, { -43585, 10, -4 }, { 44224, 10, -4 }, { -45749, 10, -4 } }, y { { -27229, 10, -4 }, { -383, 10, -3 }, { -464, 10, -4 }, { -736, 10, -4 }, { -9756, 10, -4 }, { 12259, 10, -4 }, { 11424, 10, -4 }, { -10002, 10, -4 }, { -6234, 10, -4 }, { 1578, 10, -3 }, { 14316, 10, -4 }, { -7111, 10, -4 }, { 6534, 10, -4 }, { 5049, 10, -4 }, { -1422, 10, -3 }, { 1965, 10, -4 }, { 19541, 10, -4 }, { 1902, 10, -3 }, { -19512, 10, -4 }, { -13303, 10, -4 }, { 25712, 10, -4 }, { 23803, 10, -4 }, { -14323, 10, -4 }, { 9276, 10, -4 }, { 7306, 10, -4 } }, z { { 4515, 10, -4 }, { -1363, 10, -3 }, { -6189, 10, -4 }, { -6006, 10, -4 }, { 1994, 10, -4 }, { -7911, 10, -4 }, { 72, 10, -3 }, { -5599, 10, -4 }, { 866, 10, -3 }, { -1243, 10, -4 }, { 7854, 10, -4 }, { 1534, 10, -4 }, { 7042, 10, -4 }, { 826, 10, -3 }, { -17117, 10, -4 }, { -22975, 10, -4 }, { -14418, 10, -4 }, { 5, 10, -2 }, { -10798, 10, -4 }, { 15158, 10, -4 }, { -2523, 10, -4 }, { 1305, 10, -3 }, { 1847, 10, -4 }, { 12227, 10, -4 }, { 13804, 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 "0000330500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 40015, 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 { 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 { "10465860 228 18342182107204300162", "11031198 65 13470692563485351036", "11132069 177 18060423529787800701", "11471102 22 17821722832410081728", "12202030 40 16082207381648753666", "12251169 10 18411419479697303381", "12382932 28 18342740689281508945", "12696612 119 18408606924653223516", "12932764 1 18261682471562638973", "13296908 3 14418135144728682973", "13693222 15 17894627062964565165", "13764800 53 17131844157229925921", "14144814 61 18410575080505385141", "14787075 74 17475512154203547287", "15309172 13 18187358865806706766", "15775835 57 18131070454375159944", "16945 1 18335136449467611374", "19050596 39 18411982472705879945", "200 152 18339906204429854023", "201361 129 18341615880317426170", "20233049 118 17131829833424394728", "20279233 1 15936404563498903681", "20361792 2 15285363916056142063", "20525323 117 18059851783714795317", "20559304 39 18411424977181686716", "20645477 70 17968360287096189319", "20671657 53 8502660311369322154", "21730867 7 18113899359909474766", "22445834 79 18337108956295853523", "2748010 2 17830154828164710918", "276578 36 18341898502155938654", "305870 269 18411699850862261126", "549884 4 11239996741565959247", "57812782 119 16370718257771886529", "7097593 13 18194682557892775371", "7364860 26 18200600172460191902" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29406, 10, -2 }, { 63, 10, -1 }, { 206, 10, -2 }, { 108, 10, -2 }, { 208, 10, -2 }, { 109, 10, -2 }, { -1, 10, -1 }, { -13, 10, -1 }, { 196, 10, -2 }, { -91, 10, -2 }, { 28, 10, -2 }, { 2, 10, -2 }, { -2, 10, -2 }, { -65, 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 { 617211, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1663, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 5, 7, 4, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.11", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "17 0.15", "18 0.15", "19 0.15", "2 0.29", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.14", "4 -0.14", "5 0.11", "6 -0.15", "7 -0.15", "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 { 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 { "3", "1 1 hydrophobe", "6 3 5 6 9 10 13 rings", "6 4 7 8 11 12 14 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 1 } } }