PC-Compounds ::= { { id { id cid 6278000 }, 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 }, element { o, o, 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, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 6, 12, 10, 17, 10, 5, 28, 9, 7, 8, 10, 8, 9, 19, 20, 21, 11, 12, 13, 14, 15, 22, 16, 23, 16, 24, 25, 18, 26, 27, 29, 30, 31 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 10, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 9, below 19, parity any, type tetrahedral }, planar { left 5, ltop -1, lbottom 4, right 9, rtop 11, rbottom 7, 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, 30, 31 }, conformers { { x { { 596, 10, -4 }, { -23941, 10, -4 }, { -30577, 10, -4 }, { 5261, 10, -4 }, { 15067, 10, -4 }, { -8943, 10, -4 }, { -4071, 10, -4 }, { -7605, 10, -4 }, { 999, 10, -3 }, { -2233, 10, -3 }, { 1691, 10, -3 }, { 11683, 10, -4 }, { 28516, 10, -4 }, { 18204, 10, -4 }, { 34904, 10, -4 }, { 29779, 10, -4 }, { -36618, 10, -4 }, { -36826, 10, -4 }, { -11173, 10, -4 }, { 426, 10, -4 }, { -16611, 10, -4 }, { 32689, 10, -4 }, { 14317, 10, -4 }, { 43924, 10, -4 }, { 34816, 10, -4 }, { -3812, 10, -3 }, { -4459, 10, -3 }, { 1005, 10, -3 }, { -464, 10, -2 }, { -35151, 10, -4 }, { -2879, 10, -3 } }, y { { -6694, 10, -4 }, { -5139, 10, -4 }, { -4434, 10, -4 }, { 35152, 10, -4 }, { 25239, 10, -4 }, { 3074, 10, -4 }, { 14541, 10, -4 }, { 16814, 10, -4 }, { 14204, 10, -4 }, { -252, 10, -3 }, { 1256, 10, -4 }, { -8537, 10, -4 }, { -1366, 10, -4 }, { -20817, 10, -4 }, { -13713, 10, -4 }, { -2341, 10, -3 }, { -10665, 10, -4 }, { -12985, 10, -4 }, { 18096, 10, -4 }, { 18586, 10, -4 }, { 22464, 10, -4 }, { 6074, 10, -4 }, { -28412, 10, -4 }, { -15754, 10, -4 }, { -32979, 10, -4 }, { -20169, 10, -4 }, { -3679, 10, -4 }, { 42877, 10, -4 }, { -17215, 10, -4 }, { -3595, 10, -4 }, { -19813, 10, -4 } }, z { { 14223, 10, -4 }, { -6041, 10, -4 }, { 16076, 10, -4 }, { -6914, 10, -4 }, { -7583, 10, -4 }, { 9557, 10, -4 }, { 1141, 10, -4 }, { 15572, 10, -4 }, { -3211, 10, -4 }, { 7242, 10, -4 }, { -22, 10, -2 }, { 6329, 10, -4 }, { -9542, 10, -4 }, { 7672, 10, -4 }, { -8259, 10, -4 }, { 345, 10, -4 }, { -9724, 10, -4 }, { -24683, 10, -4 }, { -6307, 10, -4 }, { 22631, 10, -4 }, { 17677, 10, -4 }, { -1627, 10, -3 }, { 14405, 10, -4 }, { -13958, 10, -4 }, { 1358, 10, -4 }, { -4482, 10, -4 }, { -695, 10, -3 }, { -10364, 10, -4 }, { -27854, 10, -4 }, { -30061, 10, -4 }, { -27634, 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 "005FCB7000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 475814, 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 { 30454, 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 { "10764073 3 15295128631435888224", "11578080 2 17987777649494872377", "12202030 40 16986596334765245006", "12400797 292 18268428108321712126", "12553582 1 18337399248772143466", "13083527 12 18126254585256317882", "14181834 199 18192132992375717592", "14787075 74 17773874393020273616", "14817 1 9326387952968306969", "14863182 85 17556557057360659190", "15852999 172 17760076715565117560", "15906896 17 17614283260317534677", "16945 1 18262243321071298144", "18186145 218 16805610226415391611", "200 152 18261394382521298214", "20361792 2 18411702049801146623", "20388580 30 18342729758732380143", "20645477 70 18263641934775754055", "20671657 53 18409440371599636607", "21634736 98 18270402831347882526", "21731516 1 18272088275272420807", "22112679 90 18197801919715054344", "22802520 49 17894625981097147365", "23114952 82 17895758524964962925", "232386 152 16988842813061540231", "2334 1 18189634760439566448", "23388829 49 18342186548290193976", "23402539 116 18338803312631498314", "23419403 2 15293164933959707368", "23598291 2 18200329787231230357", "238 59 17974272520206402943", "2748010 2 18261685761687091544", "34934 24 18046080271554211448", "4175511 376 18116418431090068014", "427121 178 8357127986091687437", "449060 23 18130235852188416134", "53812653 217 17758684338918130932", "6338986 31 18339070484934284822", "6438718 38 17980776938627365121", "81228 2 17973157323236950456" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34197, 10, -2 }, { 564, 10, -2 }, { 28, 10, -1 }, { 166, 10, -2 }, { 247, 10, -2 }, { 192, 10, -2 }, { 22, 10, -2 }, { -478, 10, -2 }, { 241, 10, -2 }, { -104, 10, -2 }, { 79, 10, -2 }, { 141, 10, -2 }, { -29, 10, -2 }, { -143, 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 { 741637, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1877, 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 "2012.02.08" }, value ivec { 1, 31, 25, 16, 6, 19, 30, 10, 29, 7, 26, 14, 17, 24, 22, 8, 21, 11, 15, 23, 3, 20, 2, 18, 5, 27, 28, 12, 13, 4, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.23", "10 0.72", "11 0.09", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.28", "19 0.1", "2 -0.43", "20 0.1", "21 0.1", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "28 0.4", "3 -0.57", "4 -0.34", "5 -0.51", "6 0.15", "7 -0.1", "8 -0.2", "9 0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 34, 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 { "6", "1 1 acceptor", "1 3 acceptor", "1 4 anion", "1 5 acceptor", "6 11 12 13 14 15 16 rings", "7 1 6 7 8 9 11 12 rings" } } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }