PC-Compound ::= { id { id cid 64962634 }, 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, 35, 36 }, element { cl, o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 15, 9, 10, 6, 10, 13, 8, 9, 23, 7, 9, 20, 11, 12, 21, 10, 14, 22, 24, 25, 26, 27, 28, 29, 15, 16, 30, 31, 32, 17, 18, 33, 19, 34, 19, 35, 36 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 9, below 20, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 10, bottom 14, below 22, parity any, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -17042, 10, -4 }, { 28046, 10, -4 }, { -306, 10, -4 }, { 763, 10, -4 }, { 26131, 10, -4 }, { 954, 10, -3 }, { 13228, 10, -4 }, { 21402, 10, -4 }, { 21893, 10, -4 }, { 6158, 10, -4 }, { 142, 10, -3 }, { 25444, 10, -4 }, { -13482, 10, -4 }, { 2632, 10, -3 }, { -22448, 10, -4 }, { -182, 10, -2 }, { -36132, 10, -4 }, { -31884, 10, -4 }, { -40851, 10, -4 }, { 4336, 10, -4 }, { 15757, 10, -4 }, { 25322, 10, -4 }, { 34622, 10, -4 }, { -1499, 10, -4 }, { -7373, 10, -4 }, { 4166, 10, -4 }, { 2401, 10, -3 }, { 27286, 10, -4 }, { 34576, 10, -4 }, { 23179, 10, -4 }, { 37254, 10, -4 }, { 22367, 10, -4 }, { -11341, 10, -4 }, { -43252, 10, -4 }, { -35559, 10, -4 }, { -51505, 10, -4 } }, y { { 8316, 10, -4 }, { -14958, 10, -4 }, { 243, 10, -2 }, { 2167, 10, -4 }, { 6677, 10, -4 }, { -9698, 10, -4 }, { -15083, 10, -4 }, { 15378, 10, -4 }, { -6377, 10, -4 }, { 14752, 10, -4 }, { -22519, 10, -4 }, { -24223, 10, -4 }, { 42, 10, -3 }, { 29634, 10, -4 }, { 2947, 10, -4 }, { -3922, 10, -4 }, { 1134, 10, -4 }, { -5737, 10, -4 }, { -3208, 10, -4 }, { -17515, 10, -4 }, { -6885, 10, -4 }, { 11615, 10, -4 }, { 9242, 10, -4 }, { -31093, 10, -4 }, { -1634, 10, -3 }, { -26402, 10, -4 }, { -32249, 10, -4 }, { -28994, 10, -4 }, { -18702, 10, -4 }, { 36201, 10, -4 }, { 29948, 10, -4 }, { 33797, 10, -4 }, { -5877, 10, -4 }, { 3056, 10, -4 }, { -9105, 10, -4 }, { -4619, 10, -4 } }, z { { 22543, 10, -4 }, { -16573, 10, -4 }, { 6185, 10, -4 }, { -1596, 10, -4 }, { -9146, 10, -4 }, { -2064, 10, -4 }, { 11726, 10, -4 }, { 1413, 10, -4 }, { -10266, 10, -4 }, { 183, 10, -3 }, { 17956, 10, -4 }, { 10863, 10, -4 }, { -3342, 10, -4 }, { -779, 10, -4 }, { 7039, 10, -4 }, { -1573, 10, -3 }, { 5032, 10, -4 }, { -17736, 10, -4 }, { -7356, 10, -4 }, { -7768, 10, -4 }, { 18545, 10, -4 }, { 10916, 10, -4 }, { -14097, 10, -4 }, { 11785, 10, -4 }, { 19354, 10, -4 }, { 2783, 10, -3 }, { 3548, 10, -4 }, { 20561, 10, -4 }, { 8425, 10, -4 }, { 7402, 10, -4 }, { -1357, 10, -4 }, { -10115, 10, -4 }, { -23933, 10, -4 }, { 13019, 10, -4 }, { -27385, 10, -4 }, { -8921, 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 "03DF404A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 860801, 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 { 30446, 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 { "12202030 40 17313403205110127283", "12326174 3 18337941363849215732", "12553582 1 18268154145253572391", "12716301 132 17388832056501976530", "13009979 54 17346332448437745430", "13134695 92 17825644708645213418", "14787075 74 17764877183801154635", "14817 1 15286201859790927801", "15852999 172 18120931973915141704", "16752209 62 17274542015052266873", "16945 1 18260830397158524484", "1813 80 18127689336225044582", "18186145 218 18187369835031783735", "19765921 60 18196079178125335233", "20361792 2 18268982103447584847", "20600515 1 17698136492402269897", "20645477 70 18341887515835278935", "21524375 3 18052244391558952084", "21731516 1 18267020544438368590", "22112679 90 17979641139100252570", "2255824 54 18411135848689344806", "22907989 373 16893715527747580100", "23402539 116 18196379126400230854", "23419403 2 17833312887563179494", "23598291 2 18202011993077904297", "25 1 18268149949160156100", "2748010 2 17974030610515759066", "3286 77 18040989601626911139", "3323516 105 18186805803031739251", "34934 24 18131353029154051417", "394222 165 18196073654982054792", "4340502 62 18189900988604350659", "474 4 18267865171401164796", "495365 180 17677308555876067127", "6992083 37 17342686390565185224", "77492 1 18060136552994744721", "81228 2 17621585125669591377", "9981440 41 16405327838894304136" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37118, 10, -2 }, { 558, 10, -2 }, { 257, 10, -2 }, { 183, 10, -2 }, { 363, 10, -2 }, { 45, 10, -2 }, { -21, 10, -2 }, { -4, 10, -2 }, { 174, 10, -2 }, { -313, 10, -2 }, { -98, 10, -2 }, { 67, 10, -2 }, { -54, 10, -2 }, { -52, 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 { 77243, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2111, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 20, 8, 17, 9, 18, 5, 4, 11, 3, 7, 14, 2, 21, 12, 15, 16, 13, 6, 10, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "20", "1 -0.18", "10 0.57", "13 0.12", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "23 0.37", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.48", "5 -0.73", "6 0.36", "8 0.36", "9 0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 28, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 7 11 12 hydrophobe", "6 13 15 16 17 18 19 rings", "6 4 5 6 8 9 10 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }