PC-Compounds ::= { { id { id cid 6854 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13 }, aid2 { 4, 5, 14, 3, 4, 6, 5, 7, 8, 9, 10, 15, 11, 16, 12, 17, 13, 18, 12, 19, 13, 20, 21, 22 }, order { single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 0, 10, 0 }, { -7155, 10, -4 }, { 7156, 10, -4 }, { -1132, 10, -3 }, { 1132, 10, -3 }, { -16969, 10, -4 }, { 16968, 10, -4 }, { -24814, 10, -4 }, { 24814, 10, -4 }, { -30504, 10, -4 }, { 30504, 10, -4 }, { -34347, 10, -4 }, { 34346, 10, -4 }, { -1, 10, -4 }, { -1413, 10, -3 }, { 1413, 10, -3 }, { -27814, 10, -4 }, { 27814, 10, -4 }, { -38088, 10, -4 }, { 38088, 10, -4 }, { -44913, 10, -4 }, { 44913, 10, -4 } }, y { { 16351, 10, -4 }, { -4768, 10, -4 }, { -4768, 10, -4 }, { 8546, 10, -4 }, { 8547, 10, -4 }, { -14903, 10, -4 }, { -14904, 10, -4 }, { 12258, 10, -4 }, { 12258, 10, -4 }, { -11348, 10, -4 }, { -11348, 10, -4 }, { 2039, 10, -4 }, { 204, 10, -3 }, { 26458, 10, -4 }, { -25389, 10, -4 }, { -2539, 10, -3 }, { 22684, 10, -4 }, { 22683, 10, -4 }, { -19132, 10, -4 }, { -19132, 10, -4 }, { 4591, 10, -4 }, { 4591, 10, -4 } }, z { { 4, 10, -4 }, { 3, 10, -4 }, { 4, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { -3, 10, -4 }, { -5, 10, -4 }, { -7, 10, -4 }, { 4, 10, -4 }, { 3, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { -2, 10, -4 }, { -4, 10, -4 }, { -6, 10, -4 }, { -8, 10, -4 }, { -12, 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 "00001AC600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 282378, 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 { 25551, 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 18410569587105394753", "10967382 1 18410575114743765190", "11132069 177 18411411817501988736", "11471102 20 18410569582852196933", "11769659 78 18410849962570237286", "12032990 46 18410580582221432163", "12491281 212 18341063920995534881", "13296908 3 18410577283691882051", "13380535 76 18410854364911936551", "14144814 61 18411419501061344195", "14325111 11 18410573989446613313", "15196674 1 18410575088958156647", "15219456 202 18411698785551953728", "15442244 35 18195246616016116298", "15536298 74 18343302570099153898", "16945 1 18410856559639919492", "17844478 74 17967821535209754165", "18186145 218 17894347761199225286", "193761 8 17329710916570234401", "200 152 18060126666143559967", "20201158 50 18410573976561802386", "20645477 70 18411976927998501151", "20871998 184 18202004356467829015", "21267235 1 18410865355733247011", "21501502 16 18410856563934782852", "21501925 9 18337942454960930002", "2334 1 18410574015226791202", "23402655 69 18341320112132848245", "23463225 33 18409166601904829622", "23552423 10 18261113005938062022", "23559900 14 18269551655430436546", "2748010 2 18410855464428429998", "3312278 4 18411422825307970051", "5104073 3 18410855464423130098", "528886 8 18411414020783372746", "53812653 166 18272082846634167096", "57096353 35 18338236097289762334", "69090 78 18342170060216758255", "7364860 26 18270119148984737280", "8809292 202 18260834820885649595", "9709674 26 18411704300316985294" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26255, 10, -2 }, { 562, 10, -2 }, { 171, 10, -2 }, { 61, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { 0, 10, 0 }, { 49, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 596957, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1394, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 0.03", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.27", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "20 0.15", "21 0.15", "22 0.15", "4 -0.15", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 0, 10, 0 } }, { 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 { "5", "1 1 cation", "1 1 donor", "5 1 2 3 4 5 rings", "6 2 4 6 8 10 12 rings", "6 3 5 7 9 11 13 rings" } } }, count { heavy-atom 13, 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 1 } } }