PC-Compounds ::= { { id { id cid 19784130 }, 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 }, element { cl, cl, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 14, 14 }, aid2 { 11, 14, 13, 24, 13, 6, 9, 13, 15, 7, 8, 11, 16, 12, 17, 18, 19, 20, 11, 12, 14, 21, 22, 23 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 13, below 15, 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 }, conformers { { x { { -21212, 10, -4 }, { -41637, 10, -4 }, { 41915, 10, -4 }, { 22288, 10, -4 }, { 21643, 10, -4 }, { 6754, 10, -4 }, { 325, 10, -4 }, { -742, 10, -4 }, { 27709, 10, -4 }, { -21095, 10, -4 }, { -13599, 10, -4 }, { -14666, 10, -4 }, { 28345, 10, -4 }, { -36029, 10, -4 }, { 24698, 10, -4 }, { 6133, 10, -4 }, { 4104, 10, -4 }, { 26498, 10, -4 }, { 38431, 10, -4 }, { 22895, 10, -4 }, { -20364, 10, -4 }, { -40215, 10, -4 }, { -40425, 10, -4 }, { 46013, 10, -4 } }, y { { 22528, 10, -4 }, { 1041, 10, -4 }, { 2377, 10, -4 }, { 10559, 10, -4 }, { -6051, 10, -4 }, { -5259, 10, -4 }, { 6759, 10, -4 }, { -16543, 10, -4 }, { -3034, 10, -4 }, { -379, 10, -3 }, { 7493, 10, -4 }, { -15808, 10, -4 }, { 3147, 10, -4 }, { -342, 10, -3 }, { -16229, 10, -4 }, { 15578, 10, -4 }, { -25983, 10, -4 }, { 7507, 10, -4 }, { -5266, 10, -4 }, { -9113, 10, -4 }, { -24683, 10, -4 }, { -13284, 10, -4 }, { 3463, 10, -4 }, { 8368, 10, -4 } }, z { { -8984, 10, -4 }, { 1483, 10, -3 }, { 7038, 10, -4 }, { 14875, 10, -4 }, { -3021, 10, -4 }, { -2635, 10, -4 }, { -5604, 10, -4 }, { 69, 10, -3 }, { -16876, 10, -4 }, { -1923, 10, -4 }, { -525, 10, -3 }, { 1046, 10, -4 }, { 7245, 10, -4 }, { -143, 10, -3 }, { -228, 10, -4 }, { -8213, 10, -4 }, { 3032, 10, -4 }, { -19612, 10, -4 }, { -17092, 10, -4 }, { -24616, 10, -4 }, { 3672, 10, -4 }, { -3728, 10, -4 }, { -8703, 10, -4 }, { 13638, 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 "012DE1C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 309285, 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 { 25431, 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 { "11031198 65 17060340764328750508", "11132069 177 18412267242149366263", "11769659 78 14490473123116910779", "12932764 1 18343300327672850383", "13140716 1 18117566338762789411", "13380536 127 17676212346555915277", "13538477 17 17458632275642741558", "13581323 91 18113611292263479354", "13760787 19 15719400546558185651", "13764800 53 18263923237806222781", "15219456 202 18201152153214462014", "15775835 57 18411132541554087810", "16945 1 18333452058047287631", "17844478 74 18408326566563246905", "17846911 113 18408316692385882679", "18186145 218 17917434189762603887", "19026448 4 16988854881925001263", "19026448 5 16272209669887265951", "19049666 15 18199750232865469534", "19422 9 16877948204597780332", "19786989 88 17274814762080211550", "200 152 14273736265388472137", "20510252 161 18410571756206239209", "20511035 2 17756410578878710655", "20559304 39 17749111088806683278", "20645464 45 18273490195447164518", "21486144 27 17775569749185921079", "23048698 100 16081090389509091398", "2334 1 17830180460529364351", "23402539 116 18336811074770919367", "2748010 2 18045783386445644639", "53812653 166 18341327816586505249", "53812653 8 17968391090485169615", "69090 78 18060128869071815023", "7364860 26 18196927773643376094", "77492 1 17022621974898492886", "81228 2 18051409862138881751" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28011, 10, -2 }, { 663, 10, -2 }, { 162, 10, -2 }, { 129, 10, -2 }, { 13, 10, -2 }, { 49, 10, -2 }, { 24, 10, -2 }, { 34, 10, -2 }, { 21, 10, -1 }, { -107, 10, -2 }, { -29, 10, -2 }, { 54, 10, -2 }, { 2, 10, -1 }, { 55, 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 { 561143, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1676, 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, 17, 7, 23, 14, 9, 5, 26, 15, 13, 8, 18, 20, 27, 22, 4, 21, 25, 11, 19, 12, 10, 16, 3, 24, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.18", "10 -0.14", "11 0.18", "12 -0.15", "13 0.66", "14 0.43", "16 0.15", "17 0.15", "2 -0.29", "21 0.15", "24 0.5", "3 -0.65", "4 -0.57", "5 0.2", "6 -0.14", "7 -0.15", "8 -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 { 3, 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 3 acceptor", "1 4 acceptor", "1 9 hydrophobe", "3 3 4 13 anion", "6 6 7 8 10 11 12 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }