PC-Compounds ::= { { id { id cid 59366727 }, 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 { s, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 3, 7, 6, 7, 6, 8, 21, 22, 6, 9, 10, 8, 14, 15, 11, 16, 12, 17, 13, 18, 13, 19, 20 }, order { single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, 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 { { 23319, 10, -4 }, { 12211, 10, -4 }, { 6627, 10, -4 }, { 41459, 10, -4 }, { -11071, 10, -4 }, { 2846, 10, -4 }, { 24072, 10, -4 }, { 37015, 10, -4 }, { -20795, 10, -4 }, { -14867, 10, -4 }, { -34317, 10, -4 }, { -28387, 10, -4 }, { -38112, 10, -4 }, { 36138, 10, -4 }, { 44875, 10, -4 }, { -18211, 10, -4 }, { -7527, 10, -4 }, { -41892, 10, -4 }, { -31348, 10, -4 }, { -48639, 10, -4 }, { 5033, 10, -3 }, { 34828, 10, -4 } }, y { { 17172, 10, -4 }, { -5024, 10, -4 }, { 17061, 10, -4 }, { -14593, 10, -4 }, { 1104, 10, -4 }, { 4643, 10, -4 }, { 616, 10, -4 }, { -592, 10, -3 }, { 1106, 10, -3 }, { -12283, 10, -4 }, { 7631, 10, -4 }, { -15713, 10, -4 }, { -5755, 10, -4 }, { -12006, 10, -4 }, { 1461, 10, -4 }, { 21586, 10, -4 }, { -20263, 10, -4 }, { 15378, 10, -4 }, { -26134, 10, -4 }, { -8427, 10, -4 }, { -1892, 10, -3 }, { -22253, 10, -4 } }, z { { 1858, 10, -4 }, { -3246, 10, -4 }, { 3036, 10, -4 }, { 5724, 10, -4 }, { 44, 10, -4 }, { 5, 10, -4 }, { -2601, 10, -4 }, { -5286, 10, -4 }, { -891, 10, -4 }, { 1019, 10, -4 }, { -849, 10, -4 }, { 106, 10, -3 }, { 126, 10, -4 }, { -14361, 10, -4 }, { -7247, 10, -4 }, { -1746, 10, -4 }, { 1825, 10, -4 }, { -1595, 10, -4 }, { 1834, 10, -4 }, { 157, 10, -4 }, { 317, 10, -3 }, { 6874, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0389DD4700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 220833, 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 { 30446, 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 { "10130415 120 18342459227152841960", "10465860 250 18341044130134160440", "10608611 8 18340201989968958841", "11543360 7 16588600802026198678", "11769659 78 18340484564256402039", "12032990 46 18411986866193646935", "124424 183 18410008814816060439", "12932764 1 18336554896792664685", "13296908 3 18410292553129694713", "13690532 89 18410292506243880527", "14144814 61 18411702097098352617", "14252887 29 17846223228885397518", "14325111 11 18411701032078559261", "14965852 173 18411138056370918087", "15219456 202 18341611572254419889", "15375462 189 18114744832859275698", "15442244 35 18411703162240082264", "15536298 74 18342738559078054336", "16945 1 18270410390437166373", "17804303 29 18410860953486292061", "18186145 218 17749102318219714013", "19422 9 18261398866049969189", "200 152 17775278383495516397", "20201158 50 18343306946212178647", "20281475 54 18335987553045599039", "20645477 70 18342457066605054654", "20871998 22 18058458616767848966", "21501502 16 18340492273854684085", "21501925 9 18341606040758289040", "221490 88 18264215879576278522", "22485316 2 18408321086221828982", "2255824 54 18114185276320128534", "23402539 116 18130499761360718453", "23463225 33 18410576180127756814", "23552423 10 18189054368486870725", "23559900 14 18412259519993366336", "2748010 2 18339922735373990485", "5104073 3 18341053003483866689", "5902787 121 18410570691396974858", "69090 78 18272085037331251519", "7364860 26 18270682111870585240", "76465 3 18270952548649457135", "81228 2 17700433389784279808", "8809292 202 18335145318701931379", "93112 12 18409450314401304533", "9709674 26 18265053720015798467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25644, 10, -2 }, { 724, 10, -2 }, { 174, 10, -2 }, { 67, 10, -2 }, { 16, 10, -1 }, { 16, 10, -2 }, { 0, 10, 0 }, { -224, 10, -2 }, { 4, 10, -2 }, { 43, 10, -2 }, { 18, 10, -2 }, { 17, 10, -2 }, { -3, 10, -2 }, { 7, 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 { 535826, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1473, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 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 { "20", "1 0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.36", "22 0.36", "3 -0.51", "4 -0.99", "5 0.05", "6 0.46", "7 0.2", "8 0.45", "9 -0.15" } }, { 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 { 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 { "6", "1 2 acceptor", "1 4 cation", "1 4 donor", "3 2 3 6 cation", "5 1 2 3 6 7 rings", "6 5 9 10 11 12 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 } } }