PC-Compound ::= { id { id cid 5358392 }, 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 }, element { o, o, o, o, n, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 9, 11, 17, 10, 11, 25, 6, 8, 9, 7, 18, 19, 10, 11, 12, 13, 10, 14, 20, 15, 21, 16, 22, 16, 23, 24, 26, 27, 28 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 6, lbottom 10, right 11, rtop 2, rbottom 4, parity same, 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 }, conformers { { x { { -685, 10, -3 }, { 32737, 10, -4 }, { 21186, 10, -4 }, { 40948, 10, -4 }, { -5613, 10, -4 }, { 5163, 10, -4 }, { 17716, 10, -4 }, { -19043, 10, -4 }, { -97, 10, -3 }, { 14052, 10, -4 }, { 30337, 10, -4 }, { -28969, 10, -4 }, { -22659, 10, -4 }, { -42434, 10, -4 }, { -36124, 10, -4 }, { -46012, 10, -4 }, { 46538, 10, -4 }, { 4467, 10, -4 }, { 4462, 10, -4 }, { -27132, 10, -4 }, { -15318, 10, -4 }, { -50146, 10, -4 }, { -38918, 10, -4 }, { -56496, 10, -4 }, { 37595, 10, -4 }, { 4727, 10, -3 }, { 51513, 10, -4 }, { 51508, 10, -4 } }, y { { -25539, 10, -4 }, { 18042, 10, -4 }, { -23947, 10, -4 }, { -4607, 10, -4 }, { -1796, 10, -4 }, { 8104, 10, -4 }, { 49, 10, -4 }, { 1834, 10, -4 }, { -14917, 10, -4 }, { -14174, 10, -4 }, { 4349, 10, -4 }, { -7994, 10, -4 }, { 15326, 10, -4 }, { -4352, 10, -4 }, { 18969, 10, -4 }, { 9129, 10, -4 }, { 21524, 10, -4 }, { 14241, 10, -4 }, { 14216, 10, -4 }, { -18637, 10, -4 }, { 23328, 10, -4 }, { -12002, 10, -4 }, { 29465, 10, -4 }, { 11966, 10, -4 }, { -13712, 10, -4 }, { 32438, 10, -4 }, { 1778, 10, -3 }, { 17779, 10, -4 } }, z { { 7, 10, -4 }, { 1, 10, -4 }, { 5, 10, -4 }, { 6, 10, -4 }, { -1, 10, -4 }, { -17, 10, -4 }, { -8, 10, -4 }, { -5, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { -4, 10, -4 }, { -8, 10, -4 }, { 3, 10, -4 }, { -2, 10, -4 }, { 9, 10, -4 }, { 6, 10, -4 }, { 6, 10, -4 }, { 9027, 10, -4 }, { -9077, 10, -4 }, { -15, 10, -4 }, { 7, 10, -4 }, { -4, 10, -4 }, { 16, 10, -4 }, { 11, 10, -4 }, { 1, 10, -4 }, { 7, 10, -4 }, { -9002, 10, -4 }, { 9017, 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 "0051C33800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 492471, 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 { 30451, 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 { "10608611 8 18264205816615681477", "10967382 1 18410855442995817349", "11471102 20 18339077073356036262", "122479 349 18334579087504025338", "12346645 44 18410011035498775161", "12390115 104 18270982205298474105", "13081056 2 18411421704353446565", "13140716 1 17832997417925316523", "13380535 76 18410292527471108978", "13583140 156 16805869805733236337", "14123255 52 18411135870190587244", "14325111 11 18410855421842714757", "14415576 193 18410014325370033436", "14897335 6 18411135852884104550", "15196674 1 18410575097590250277", "15442244 35 18051412864172490697", "15536298 74 18342176609498604630", "15775835 57 18343584032038001407", "16945 1 18338517555155480263", "18186145 218 18200320913554314701", "204376 136 18409731793604332624", "20510252 161 18342462568827244065", "20645477 56 18339079414535465520", "20645477 70 18200876171311278943", "21267235 1 18339369578135946967", "21501502 16 18339920399323030155", "21524375 3 18411980264987330898", "21652331 79 18409729573365203629", "221490 88 18337963289742261947", "23402539 116 18342730844973795684", "23402655 69 18201719548237618413", "23558518 356 17612868610244652824", "23559900 14 18196929972523888562", "2748010 2 18337116661525198423", "3545911 37 18335987484806189733", "449060 50 18408606946434203341", "474 4 17895479227621242388", "474229 33 18338517555593330179", "4990 188 17988933244968324014", "5104073 3 18262523585537242425", "58051976 378 18341891853298677285", "6333272 397 18409167748587446016", "633830 44 18272653394352930781", "69090 78 18412542141056529454", "7364860 26 18268993081405306662", "77779 3 18411702050091121549", "7808743 9 18121778589542780656", "9709674 26 18411143510974739391" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32139, 10, -2 }, { 883, 10, -2 }, { 242, 10, -2 }, { 59, 10, -2 }, { 65, 10, -2 }, { 47, 10, -2 }, { 0, 10, 0 }, { -495, 10, -2 }, { 0, 10, 0 }, { 113, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 69071, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1763, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "23", "1 -0.57", "10 0.56", "11 0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.28", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.45", "3 -0.57", "4 -0.53", "5 -0.48", "6 0.44", "7 -0.12", "8 0.12", "9 0.63" } }, { 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 { 24, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "5 5 6 7 9 10 rings", "6 8 12 13 14 15 16 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }