PC-Compounds ::= { { id { id cid 2571709 }, 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 }, element { br, o, o, o, 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 }, charge { { aid 3, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 19, 9, 15, 5, 5, 10, 14, 16, 8, 9, 13, 10, 14, 11, 12, 12, 22, 23, 16, 24, 25, 17, 18, 26, 19, 27, 20, 28, 21, 21, 29, 30 }, order { single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, double, 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, 23, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { 37004, 10, -4 }, { 12915, 10, -4 }, { -35259, 10, -4 }, { -43974, 10, -4 }, { -34576, 10, -4 }, { -30114, 10, -4 }, { -9171, 10, -4 }, { -21165, 10, -4 }, { 1121, 10, -4 }, { -22657, 10, -4 }, { -47, 10, -3 }, { -12333, 10, -4 }, { -788, 10, -3 }, { -31167, 10, -4 }, { 24498, 10, -4 }, { -18496, 10, -4 }, { 24743, 10, -4 }, { 3558, 10, -3 }, { 36434, 10, -4 }, { 47271, 10, -4 }, { 47698, 10, -4 }, { 7405, 10, -4 }, { -13109, 10, -4 }, { 1121, 10, -4 }, { -40907, 10, -4 }, { -17875, 10, -4 }, { 16083, 10, -4 }, { 35263, 10, -4 }, { 5604, 10, -3 }, { 56885, 10, -4 } }, y { { 4168, 10, -4 }, { -6965, 10, -4 }, { 29695, 10, -4 }, { 10475, 10, -4 }, { 17259, 10, -4 }, { -25016, 10, -4 }, { -9478, 10, -4 }, { -3342, 10, -4 }, { -1497, 10, -4 }, { 1058, 10, -3 }, { 12328, 10, -4 }, { 18353, 10, -4 }, { -23361, 10, -4 }, { -11596, 10, -4 }, { -2725, 10, -4 }, { -30544, 10, -4 }, { -1665, 10, -4 }, { 351, 10, -4 }, { 2607, 10, -4 }, { 4622, 10, -4 }, { 575, 10, -3 }, { 18552, 10, -4 }, { 29142, 10, -4 }, { -28611, 10, -4 }, { -8942, 10, -4 }, { -4132, 10, -3 }, { -427, 10, -3 }, { -519, 10, -4 }, { 7071, 10, -4 }, { 9097, 10, -4 } }, z { { -3144, 10, -3 }, { 13728, 10, -4 }, { -1472, 10, -4 }, { -7519, 10, -4 }, { -2779, 10, -4 }, { -632, 10, -3 }, { 4293, 10, -4 }, { 129, 10, -4 }, { 9548, 10, -4 }, { 1277, 10, -4 }, { 10647, 10, -4 }, { 652, 10, -3 }, { 3061, 10, -4 }, { -5046, 10, -4 }, { 7479, 10, -4 }, { -2229, 10, -4 }, { -6319, 10, -4 }, { 15181, 10, -4 }, { -12613, 10, -4 }, { 8886, 10, -4 }, { -5011, 10, -4 }, { 14822, 10, -4 }, { 7599, 10, -4 }, { 6103, 10, -4 }, { -8731, 10, -4 }, { -3345, 10, -4 }, { -12342, 10, -4 }, { 25999, 10, -4 }, { 14807, 10, -4 }, { -9757, 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 "00273DBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 876365, 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 { 45781, 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 { "10498660 4 18341896290237355208", "10764073 3 15187477617055955539", "11640471 11 17822301175526253068", "12173636 292 18338508634735104173", "12236239 1 17894342285416467034", "12403814 3 17458618987261756853", "12714826 92 18340780350159316243", "12788726 201 17824841163050567227", "14386348 63 17489313031050895526", "14790565 3 18198627627479164201", "15163728 17 17974867072524387829", "15342168 16 16443644457521763916", "15375358 24 17917704712873318760", "15475509 35 12821568421388489021", "16752209 62 18338226154525341987", "17357779 13 17844512508634970119", "17980427 23 17968086582474764412", "1813 80 17982463894665949251", "19433438 15 17894633660477411140", "19868273 293 18410011022376522642", "20645476 183 18333449820316552787", "20645477 70 16343705409304334860", "20693207 138 17488486181374677262", "20871999 31 18342453772533676943", "21033650 10 18336848436870567020", "21475661 188 15141512542077960621", "21864079 5 17677915559303963852", "22122407 14 16298388998821892285", "22620623 9 18130507526128846159", "23227448 37 18338794619306584876", "23402539 116 18340194259370113408", "23526113 38 17131828738144475994", "23557571 272 18130227155021819648", "23559900 14 18202563952478786986", "238 59 16702021925006715910", "2748010 2 17908399696571160067", "2838139 119 16226867971032127333", "312425 83 18120127007223800404", "33382 64 14907600351431760389", "3472631 163 18408041818821963756", "394222 165 17827912928413868569", "474 4 17022625273517863048", "4921388 177 18201453479387570310", "57724786 102 15430330148144654516", "7615 1 17749387122212778030", "77492 1 17822283600530783450", "9709674 26 17917994979637560668" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41054, 10, -2 }, { 891, 10, -2 }, { 252, 10, -2 }, { 178, 10, -2 }, { 521, 10, -2 }, { 5, 10, -1 }, { 129, 10, -2 }, { -232, 10, -2 }, { 287, 10, -2 }, { -442, 10, -2 }, { 17, 10, -2 }, { 293, 10, -2 }, { -18, 10, -2 }, { -27, 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 { 89994, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2282, 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, 13, 12, 9, 15, 16, 10, 8, 5, 11, 3, 2, 7, 6, 14, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.11", "10 0.13", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.16", "15 0.08", "16 0.16", "17 -0.15", "18 -0.15", "19 0.11", "2 -0.17", "20 -0.15", "21 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "4 -0.52", "5 0.91", "6 -0.62", "9 0.08" } }, { 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 { 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 6 acceptor", "6 15 17 18 19 20 21 rings", "6 6 7 8 13 14 16 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 21, 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 } } }