PC-Compound ::= { id { id cid 4197130 }, 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, 37, 38, 39, 40 }, element { o, n, n, n, n, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 17, 20, 6, 8, 9, 7, 10, 25, 10, 13, 10, 14, 7, 21, 22, 23, 24, 26, 27, 28, 29, 30, 31, 12, 13, 14, 15, 16, 32, 33, 18, 34, 19, 35, 18, 19, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, 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, 37, 38, 39, 40 }, conformers { { x { { -6451, 10, -3 }, { 651, 10, -2 }, { 31148, 10, -4 }, { 9328, 10, -4 }, { 13232, 10, -4 }, { 54975, 10, -4 }, { 41001, 10, -4 }, { 63611, 10, -4 }, { 7852, 10, -3 }, { 17473, 10, -4 }, { -9281, 10, -4 }, { -23501, 10, -4 }, { -3921, 10, -4 }, { -136, 10, -4 }, { -32109, 10, -4 }, { -28769, 10, -4 }, { -51084, 10, -4 }, { -45871, 10, -4 }, { -42532, 10, -4 }, { -72675, 10, -4 }, { 56004, 10, -4 }, { 56301, 10, -4 }, { 39382, 10, -4 }, { 39499, 10, -4 }, { 3417, 10, -3 }, { 54963, 10, -4 }, { 62934, 10, -4 }, { 72213, 10, -4 }, { 86108, 10, -4 }, { 80666, 10, -4 }, { 7974, 10, -3 }, { -10018, 10, -4 }, { -3042, 10, -4 }, { -2844, 10, -3 }, { -22492, 10, -4 }, { -51937, 10, -4 }, { -46544, 10, -4 }, { -70456, 10, -4 }, { -83056, 10, -4 }, { -72015, 10, -4 } }, y { { 685, 10, -3 }, { 622, 10, -3 }, { -8803, 10, -4 }, { -17415, 10, -4 }, { 6299, 10, -4 }, { -4283, 10, -4 }, { 1721, 10, -4 }, { 13541, 10, -4 }, { 501, 10, -4 }, { -657, 10, -3 }, { -2202, 10, -4 }, { 122, 10, -4 }, { -14877, 10, -4 }, { 8108, 10, -4 }, { -9495, 10, -4 }, { 12013, 10, -4 }, { 4643, 10, -4 }, { -7238, 10, -4 }, { 14268, 10, -4 }, { -3403, 10, -4 }, { -9479, 10, -4 }, { -11854, 10, -4 }, { 6931, 10, -4 }, { 8882, 10, -4 }, { -18453, 10, -4 }, { 20243, 10, -4 }, { 6901, 10, -4 }, { 20166, 10, -4 }, { 8405, 10, -4 }, { -6517, 10, -4 }, { -4785, 10, -4 }, { -23811, 10, -4 }, { 18512, 10, -4 }, { -18776, 10, -4 }, { 19671, 10, -4 }, { -15104, 10, -4 }, { 2352, 10, -3 }, { -4931, 10, -4 }, { 19, 10, -4 }, { -12696, 10, -4 } }, z { { 22, 10, -4 }, { 761, 10, -4 }, { 1686, 10, -4 }, { 2238, 10, -4 }, { 456, 10, -4 }, { 1788, 10, -4 }, { 931, 10, -4 }, { -11811, 10, -4 }, { 1786, 10, -4 }, { 1451, 10, -4 }, { 997, 10, -4 }, { 755, 10, -4 }, { 1985, 10, -4 }, { 259, 10, -4 }, { -4611, 10, -4 }, { 5875, 10, -4 }, { 269, 10, -4 }, { -4854, 10, -4 }, { 5633, 10, -4 }, { -5616, 10, -4 }, { 11405, 10, -4 }, { -6065, 10, -4 }, { -8551, 10, -4 }, { 9105, 10, -4 }, { 2416, 10, -4 }, { -11647, 10, -4 }, { -20506, 10, -4 }, { -13399, 10, -4 }, { 1619, 10, -4 }, { -6356, 10, -4 }, { 11307, 10, -4 }, { 2879, 10, -4 }, { -787, 10, -4 }, { -8918, 10, -4 }, { 10357, 10, -4 }, { -9211, 10, -4 }, { 9682, 10, -4 }, { -16233, 10, -4 }, { -4983, 10, -4 }, { 143, 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 "00400B0A00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 710053, 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 { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 14923945682974435532", "10066227 49 16916515740370829134", "106641 1 17385449838776501041", "10968037 39 18342455942125112255", "11315181 36 17989489636854915345", "11524674 6 14549015503136161413", "12091667 2 18272933834131837299", "12236239 1 18411980226707067747", "13288520 33 17775282781763579805", "13533116 47 16443334344510290976", "13685833 64 10519985971870055044", "14123256 10 18343863320486039748", "14251764 18 18409165510766865227", "14251764 46 18410573985156732394", "15048467 5 18334858316286693092", "15183329 4 18059861658140072808", "15348495 7 14346371142229345068", "15716309 27 8646769993455386008", "17834076 25 18410573985156725898", "18335252 98 18341899606400929263", "18681886 176 18201992270413682971", "200 152 18272364253561040899", "20281389 69 18186235130885401108", "21150785 3 17060337435528649124", "21267235 1 18201438117091392699", "21315763 28 18411136918484334880", "22224240 67 15719391750011353394", "2297311 6 16845575309970022025", "23035841 295 17418374688072909735", "23402539 116 18201433696636316838", "23521765 1 18341892991322423298", "23559900 14 17988071296286950225", "246663 6 14836402558412060479", "335352 9 18411135865673905324", "33684 2 18410853256809951947", "34797466 226 16630528457859675624", "3545911 37 18272930518664861739", "397830 11 15214166209078959956", "4073 2 18113904905208652858", "4325135 7 18412262835470709804", "4340502 62 15864069867193619674", "4463277 17 18410011031071971532", "5486654 2 18342458149047485218", "59755656 520 18040430018638148090", "8209 1 18410854360621815276" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3858, 10, -1 }, { 2015, 10, -2 }, { 137, 10, -2 }, { 76, 10, -2 }, { 1726, 10, -2 }, { 6, 10, -2 }, { 9, 10, -2 }, { -426, 10, -2 }, { 278, 10, -2 }, { -2, 10, -1 }, { -3, 10, -2 }, { 17, 10, -2 }, { -11, 10, -2 }, { -109, 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 { 805677, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2201, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 8, 13, 7, 11, 14, 6, 3, 12, 2, 9, 10, 1, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "25", "1 -0.36", "10 0.72", "13 0.16", "14 0.16", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.81", "20 0.28", "25 0.4", "3 -0.87", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.62", "5 -0.62", "6 0.27", "7 0.37", "8 0.27", "9 0.27" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 1 acceptor", "1 2 cation", "1 3 donor", "1 4 acceptor", "4 3 4 5 10 cation", "6 12 15 16 17 18 19 rings", "6 4 5 10 11 13 14 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }