PC-Compounds ::= { { id { id cid 126569 }, 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 }, element { f, o, o, o, o, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 14 }, aid2 { 14, 13, 23, 11, 13, 15, 9, 11, 12, 10, 20, 21, 11, 15, 22, 10, 16, 17, 13, 18, 14, 19, 15 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 7, top 9, bottom 13, below 18, parity clockwise, 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 }, conformers { { x { { 31711, 10, -4 }, { -15773, 10, -4 }, { -4956, 10, -4 }, { -33061, 10, -4 }, { 37349, 10, -4 }, { 639, 10, -4 }, { -35106, 10, -4 }, { 16095, 10, -4 }, { -12348, 10, -4 }, { -22073, 10, -4 }, { 3198, 10, -4 }, { 10204, 10, -4 }, { -24421, 10, -4 }, { 22355, 10, -4 }, { 26188, 10, -4 }, { -16418, 10, -4 }, { -11021, 10, -4 }, { -1836, 10, -3 }, { 7405, 10, -4 }, { -41241, 10, -4 }, { -34052, 10, -4 }, { 18258, 10, -4 }, { -17338, 10, -4 } }, y { { -17754, 10, -4 }, { 6063, 10, -4 }, { 18362, 10, -4 }, { 11692, 10, -4 }, { 883, 10, -3 }, { -3907, 10, -4 }, { -14672, 10, -4 }, { 13613, 10, -4 }, { -9199, 10, -4 }, { -9869, 10, -4 }, { 9907, 10, -4 }, { -12887, 10, -4 }, { 3692, 10, -4 }, { -9034, 10, -4 }, { 5163, 10, -4 }, { -2616, 10, -4 }, { -19075, 10, -4 }, { -16755, 10, -4 }, { -23361, 10, -4 }, { -16062, 10, -4 }, { -23822, 10, -4 }, { 23539, 10, -4 }, { 14813, 10, -4 } }, z { { 5664, 10, -4 }, { 17824, 10, -4 }, { -10937, 10, -4 }, { 4255, 10, -4 }, { 4858, 10, -4 }, { -6636, 10, -4 }, { -338, 10, -3 }, { -3068, 10, -4 }, { -10624, 10, -4 }, { 1161, 10, -4 }, { -7191, 10, -4 }, { -2355, 10, -4 }, { 7597, 10, -4 }, { 1488, 10, -4 }, { 1344, 10, -4 }, { -18413, 10, -4 }, { -15229, 10, -4 }, { 8844, 10, -4 }, { -2201, 10, -4 }, { 4644, 10, -4 }, { -7749, 10, -4 }, { -3351, 10, -4 }, { 21973, 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 "0001EE6900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 223192, 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 { 4573, 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 { "11132069 177 18411979152764757688", "11471102 22 18114752619523972810", "12251169 10 18269558251661394363", "12346645 44 18200591527128484968", "12382932 28 18413390921062316105", "12696612 119 18409172116669270132", "13764800 53 16629705984428181739", "13839132 238 16844750632888034113", "14144814 61 18412545422390457574", "15375462 478 18201438129401463823", "15775835 57 18272940426727308289", "16945 1 18190470530588577654", "17834069 15 18409450245761013941", "200 152 18199737193761828487", "20201158 50 17313097587837473810", "20279233 1 16153419575651150386", "20711983 138 17023757701300157737", "20711983 171 17275109413795059458", "20711985 344 16661754471575608836", "22445834 79 18412261769918075310", "23236772 104 18340768234088099083", "23388829 49 18197211662396267639", "23402539 116 16486972933986727757", "23557571 272 16056609793624586839", "2748010 2 18191567684949279956", "63268167 104 18410009957171794544", "81228 2 17168698614024385493" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 263, 10, 0 }, { 549, 10, -2 }, { 174, 10, -2 }, { 107, 10, -2 }, { 38, 10, -2 }, { 3, 10, -2 }, { -14, 10, -2 }, { 5, 10, -1 }, { -137, 10, -2 }, { 11, 10, -2 }, { 18, 10, -2 }, { -4, 10, -1 }, { -21, 10, -2 }, { -52, 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 { 544723, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1483, 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, 3, 5, 8, 9, 10, 6, 4, 2, 7 } } } } }, 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 -0.15", "10 0.33", "11 0.69", "12 -0.04", "13 0.66", "14 0.16", "15 0.62", "19 0.15", "2 -0.65", "20 0.36", "21 0.36", "22 0.37", "23 0.5", "3 -0.57", "4 -0.57", "5 -0.57", "6 -0.47", "7 -0.99", "8 -0.49", "9 0.3" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "3 2 4 13 anion", "6 6 8 11 12 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }