PC-Compounds ::= { { id { id cid 3136927 }, 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 { br, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 14, 14, 15, 15, 16, 17 }, aid2 { 16, 13, 29, 13, 7, 12, 24, 6, 7, 8, 18, 9, 10, 19, 13, 20, 11, 21, 22, 12, 14, 11, 23, 25, 15, 16, 26, 17, 27, 17, 28 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 18, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 10, below 19, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 5, bottom 13, below 20, 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 }, conformers { { x { { 51666, 10, -4 }, { -40182, 10, -4 }, { -33018, 10, -4 }, { -7198, 10, -4 }, { -15021, 10, -4 }, { -507, 10, -4 }, { -16996, 10, -4 }, { -18175, 10, -4 }, { 9953, 10, -4 }, { 381, 10, -4 }, { -9221, 10, -4 }, { 6172, 10, -4 }, { -30662, 10, -4 }, { 23598, 10, -4 }, { 16163, 10, -4 }, { 33383, 10, -4 }, { 29663, 10, -4 }, { -21649, 10, -4 }, { 444, 10, -4 }, { -15946, 10, -4 }, { -15802, 10, -4 }, { -28704, 10, -4 }, { 8028, 10, -4 }, { -9259, 10, -4 }, { -10248, 10, -4 }, { 26518, 10, -4 }, { 13461, 10, -4 }, { 37136, 10, -4 }, { -49231, 10, -4 } }, y { { 1676, 10, -4 }, { -4146, 10, -4 }, { -18364, 10, -4 }, { -13673, 10, -4 }, { 8795, 10, -4 }, { 13218, 10, -4 }, { -6262, 10, -4 }, { 14628, 10, -4 }, { 2952, 10, -4 }, { 25833, 10, -4 }, { 26551, 10, -4 }, { -9851, 10, -4 }, { -10411, 10, -4 }, { 6192, 10, -4 }, { -18811, 10, -4 }, { -2931, 10, -4 }, { -15397, 10, -4 }, { 13915, 10, -4 }, { 15388, 10, -4 }, { -9151, 10, -4 }, { 7792, 10, -4 }, { 17524, 10, -4 }, { 33355, 10, -4 }, { -23224, 10, -4 }, { 34617, 10, -4 }, { 15974, 10, -4 }, { -28654, 10, -4 }, { -22622, 10, -4 }, { -6735, 10, -4 } }, z { { -1949, 10, -4 }, { -8882, 10, -4 }, { 743, 10, -3 }, { 1695, 10, -4 }, { -4464, 10, -4 }, { -7539, 10, -4 }, { -5973, 10, -4 }, { 9453, 10, -4 }, { -3628, 10, -4 }, { 625, 10, -4 }, { 99, 10, -2 }, { 908, 10, -4 }, { -1543, 10, -4 }, { -4597, 10, -4 }, { 5037, 10, -4 }, { -688, 10, -4 }, { 4215, 10, -4 }, { -11627, 10, -4 }, { -18246, 10, -4 }, { -16515, 10, -4 }, { 17668, 10, -4 }, { 10173, 10, -4 }, { -725, 10, -4 }, { 4406, 10, -4 }, { 17011, 10, -4 }, { -8369, 10, -4 }, { 8805, 10, -4 }, { 7392, 10, -4 }, { -6121, 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 "002FDD9F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 470983, 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 { 45954, 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 { "104564 63 18343025449860741185", "108231 29 18337955721861647770", "10967382 1 18121781887607463820", "11132069 177 18339924809980286016", "11680986 33 17977103788238258136", "12423570 1 10927713440750653469", "12553582 1 18342166817126488511", "13027679 85 18411696629726622357", "13032168 30 18335424560495861674", "13140716 1 18050291662912670114", "13583140 156 13614244754695311887", "14178342 30 17977651031902642098", "14617773 55 18341613651013076129", "14787075 74 18190742144784775654", "15001771 113 18408606946107038697", "15375462 189 18336836380702266475", "15375462 478 18411416211269564854", "15442244 35 17977100163666071202", "15906896 17 17770208363275733525", "16945 1 18263917920441057493", "200 152 18410005546230033662", "20510252 161 18343021060578095312", "20525323 117 18341049601516391414", "20871998 184 18059292063181206789", "21029758 11 18341607161370427725", "21069387 34 15213569049800158144", "21267235 1 18409456902828746294", "21296965 67 18341893021661553013", "21501502 16 18267021644477582074", "21731228 192 17478903679403111449", "22112679 90 18129683966165759657", "2297311 6 18271821124675975660", "23236772 104 18335985263970299384", "2334 1 18409730633979155879", "23388829 49 18409736153022752220", "23402539 116 18273207621117218446", "23419403 2 15232059527706009779", "23557571 272 18202007603541868654", "23559900 14 18267857299395588966", "23566358 27 18048896108306882774", "2748010 2 18340194245857684964", "312423 11 18262525771733987762", "3312278 4 18335420153542943359", "34934 24 18410289169054155143", "427121 178 16411014083836443353", "5104073 3 18339358562003607122", "537710 114 18334859454173373964", "5493415 88 18264770042105661963", "7097593 13 17540245454955710842", "7364860 26 18053660566724538445", "81228 2 18268999674258954473" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33907, 10, -2 }, { 677, 10, -2 }, { 25, 10, -1 }, { 9, 10, -1 }, { 499, 10, -2 }, { 104, 10, -2 }, { 4, 10, -2 }, { -217, 10, -2 }, { -48, 10, -2 }, { -114, 10, -2 }, { 68, 10, -2 }, { -3, 10, -1 }, { 15, 10, -2 }, { -51, 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 { 73048, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 191, 10, 0 } } } } }, 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, 5, 2, 3, 4 } } } } }, 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 -0.29", "11 -0.29", "12 0.1", "13 0.66", "14 -0.15", "15 -0.15", "16 0.11", "17 -0.15", "2 -0.65", "23 0.15", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.5", "3 -0.57", "4 -0.87", "6 0.28", "7 0.43", "8 0.14", "9 -0.14" } }, { 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 { 16, 10, -1 } }, { 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 13 anion", "5 5 6 8 10 11 rings", "6 4 5 6 7 9 12 rings", "6 9 12 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }