PC-Compounds ::= { { id { id cid 89594 }, 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 }, element { n, n, 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, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12 }, aid2 { 3, 6, 8, 10, 12, 4, 7, 13, 5, 14, 15, 6, 16, 17, 18, 19, 9, 10, 20, 21, 22, 11, 23, 24, 12, 25, 26 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 7, below 13, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -17023, 10, -4 }, { 22968, 10, -4 }, { -8846, 10, -4 }, { -14955, 10, -4 }, { -26857, 10, -4 }, { -30281, 10, -4 }, { 5872, 10, -4 }, { -17618, 10, -4 }, { 15569, 10, -4 }, { 10008, 10, -4 }, { 29009, 10, -4 }, { 32156, 10, -4 }, { -10084, 10, -4 }, { -18454, 10, -4 }, { -8018, 10, -4 }, { -23896, 10, -4 }, { -3522, 10, -3 }, { -36094, 10, -4 }, { -36021, 10, -4 }, { -23643, 10, -4 }, { -7627, 10, -4 }, { -21975, 10, -4 }, { 12798, 10, -4 }, { 3027, 10, -4 }, { 36775, 10, -4 }, { 42491, 10, -4 } }, y { { -7962, 10, -4 }, { -7091, 10, -4 }, { 3095, 10, -4 }, { 15824, 10, -4 }, { 10984, 10, -4 }, { -2382, 10, -4 }, { 1544, 10, -4 }, { -19503, 10, -4 }, { 7025, 10, -4 }, { -5357, 10, -4 }, { 5451, 10, -4 }, { -1627, 10, -4 }, { 3665, 10, -4 }, { 22456, 10, -4 }, { 21528, 10, -4 }, { 965, 10, -3 }, { 18029, 10, -4 }, { -8662, 10, -4 }, { -88, 10, -3 }, { -2746, 10, -3 }, { -23668, 10, -4 }, { -17036, 10, -4 }, { 12544, 10, -4 }, { -9778, 10, -4 }, { 9638, 10, -4 }, { -3134, 10, -4 } }, z { { -339, 10, -4 }, { 12171, 10, -4 }, { -5713, 10, -4 }, { 436, 10, -4 }, { 8596, 10, -4 }, { 2329, 10, -4 }, { -2513, 10, -4 }, { -9217, 10, -4 }, { -10791, 10, -4 }, { 8738, 10, -4 }, { -7593, 10, -4 }, { 3895, 10, -4 }, { -16624, 10, -4 }, { -7571, 10, -4 }, { 6709, 10, -4 }, { 19076, 10, -4 }, { 8293, 10, -4 }, { 9151, 10, -4 }, { -6903, 10, -4 }, { -4698, 10, -4 }, { -10885, 10, -4 }, { -18965, 10, -4 }, { -19728, 10, -4 }, { 1577, 10, -3 }, { -1389, 10, -3 }, { 6833, 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 "00015DFA00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 287208, 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 { 20297, 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 { "10857977 72 17775003526630995877", "11031198 65 15195570112767051744", "124424 183 16630243602600998766", "12716758 59 17917438587693076950", "12932764 1 18260546727622590676", "13024252 1 16226046682879912029", "13538477 17 18408885174204472783", "13581323 91 18343582940815744751", "14144814 61 18408043996021716112", "15669948 3 18342177807847078535", "15775835 57 18335709325059071392", "16945 1 18272369771797619637", "17844478 74 16200440186260247257", "19422 9 18261119568669312802", "20645464 45 17275099513985106371", "20871998 184 18059580243045283455", "21061003 4 15791740684565994036", "21930827 45 17775288257134836167", "22445834 79 18114461171538339858", "23236772 104 18187931711079941641", "23402539 116 17917418822849705989", "23552423 10 18046347710651554349", "2748010 2 17832141619578997365", "276578 36 17986406502870703379", "3248919 1 18131066030632652660", "369184 2 17385724686165187853", "63268167 104 17603863420775935508", "77492 1 18260548934961214197", "8030462 33 18186801408873701612" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23699, 10, -2 }, { 505, 10, -2 }, { 144, 10, -2 }, { 111, 10, -2 }, { 112, 10, -2 }, { 29, 10, -2 }, { -5, 10, -2 }, { -19, 10, -2 }, { -59, 10, -2 }, { -111, 10, -2 }, { 21, 10, -2 }, { 41, 10, -2 }, { 8, 10, -2 }, { -79, 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 { 494786, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1349, 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 { 3, 8, 5, 2, 1, 4, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.81", "10 0.16", "11 -0.15", "12 0.16", "2 -0.62", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.41", "6 0.27", "7 -0.14", "8 0.27", "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 { "4", "1 1 cation", "1 2 acceptor", "5 1 3 4 5 6 rings", "6 2 7 9 10 11 12 rings" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }