PC-Compounds ::= { { id { id cid 2761171 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { s, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10 }, aid2 { 11, 5, 10, 11, 20, 21, 5, 8, 12, 13, 6, 7, 14, 9, 11, 15, 16, 17, 10, 18, 19 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 25685, 10, -4 }, { -16344, 10, -4 }, { 32912, 10, -4 }, { -26654, 10, -4 }, { -14446, 10, -4 }, { -2054, 10, -4 }, { 9111, 10, -4 }, { -32863, 10, -4 }, { 7562, 10, -4 }, { -526, 10, -3 }, { 22351, 10, -4 }, { -24309, 10, -4 }, { -34073, 10, -4 }, { -1362, 10, -4 }, { -3569, 10, -3 }, { -41854, 10, -4 }, { -25865, 10, -4 }, { 15848, 10, -4 }, { -7015, 10, -4 }, { 31761, 10, -4 }, { 42423, 10, -4 } }, y { { -20692, 10, -4 }, { 13058, 10, -4 }, { 392, 10, -3 }, { -7939, 10, -4 }, { 8, 10, -4 }, { -6187, 10, -4 }, { 1505, 10, -4 }, { -14354, 10, -4 }, { 14966, 10, -4 }, { 20216, 10, -4 }, { -45, 10, -2 }, { -15682, 10, -4 }, { -1377, 10, -4 }, { -1668, 10, -3 }, { -677, 10, -3 }, { -19958, 10, -4 }, { -21278, 10, -4 }, { 21405, 10, -4 }, { 30645, 10, -4 }, { 13631, 10, -4 }, { 379, 10, -4 } }, z { { -3566, 10, -4 }, { -17, 10, -4 }, { 3327, 10, -4 }, { 6221, 10, -4 }, { 2964, 10, -4 }, { 3135, 10, -4 }, { 48, 10, -4 }, { -6155, 10, -4 }, { -3072, 10, -4 }, { -2965, 10, -4 }, { 81, 10, -4 }, { 13626, 10, -4 }, { 10937, 10, -4 }, { 58, 10, -2 }, { -13536, 10, -4 }, { -3405, 10, -4 }, { -10955, 10, -4 }, { -5801, 10, -4 }, { -5387, 10, -4 }, { 6022, 10, -4 }, { 3446, 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 "002A21D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 289017, 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 { 20297, 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 { "10857977 72 18409721872493824632", "11206711 2 18113900442235965517", "11769659 78 18272086080480919975", "12716758 59 18046909277461754984", "12932764 1 18201727214959904978", "14128692 85 18340492265259325249", "15477762 27 18267019638580343751", "16945 1 18337120080086881928", "19973954 147 18266743485189224128", "20201158 50 18261672674600078107", "20645477 70 18119523487004681247", "20711985 344 17897441701025663753", "20871998 184 18271526386149359759", "20871998 22 18410865360181013259", "21501502 16 18338240336886693538", "23552423 10 18042415642369566150", "23559900 14 17619627978842859542", "2748010 2 18337390422661303278", "81228 2 18188211987813913913" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22026, 10, -2 }, { 48, 10, -1 }, { 211, 10, -2 }, { 74, 10, -2 }, { 3, 10, -2 }, { 16, 10, -2 }, { -2, 10, -2 }, { -274, 10, -2 }, { -11, 10, -2 }, { 1, 10, -1 }, { -39, 10, -2 }, { -16, 10, -2 }, { -1, 10, -1 }, { 7, 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 { 440978, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1327, 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 "2012.02.08" }, value ivec { 1, 10, 16, 24, 14, 21, 11, 7, 18, 19, 4, 6, 13, 22, 17, 9, 5, 20, 8, 2, 23, 15, 3, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.38", "10 0.16", "11 0.35", "14 0.15", "18 0.15", "19 0.15", "2 -0.62", "20 0.37", "21 0.37", "3 -0.8", "4 0.14", "5 0.17", "6 -0.15", "7 0.09", "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 { 2, 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 { "4", "1 1 acceptor", "1 2 acceptor", "1 8 hydrophobe", "6 2 5 6 7 9 10 rings" } } }, count { heavy-atom 11, 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 4 } } }