PC-Compounds ::= { { id { id cid 69442988 }, 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, 31, 32 }, element { br, o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 10, 9, 13, 4, 5, 16, 17, 6, 18, 19, 7, 20, 21, 8, 22, 23, 8, 9, 10, 11, 12, 12, 24, 25, 14, 26, 27, 15, 28, 29, 30, 31, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { 36631, 10, -4 }, { -18911, 10, -4 }, { 10855, 10, -4 }, { 24905, 10, -4 }, { 452, 10, -4 }, { 27944, 10, -4 }, { 3807, 10, -4 }, { 16863, 10, -4 }, { -6217, 10, -4 }, { 19536, 10, -4 }, { -3405, 10, -4 }, { 946, 10, -3 }, { -2934, 10, -3 }, { -40567, 10, -4 }, { -52013, 10, -4 }, { 8953, 10, -4 }, { 9977, 10, -4 }, { 32288, 10, -4 }, { 2578, 10, -3 }, { -365, 10, -4 }, { -9259, 10, -4 }, { 29622, 10, -4 }, { 37276, 10, -4 }, { -11116, 10, -4 }, { 11422, 10, -4 }, { -33024, 10, -4 }, { -25633, 10, -4 }, { -3665, 10, -3 }, { -44242, 10, -4 }, { -56312, 10, -4 }, { -48626, 10, -4 }, { -59942, 10, -4 } }, y { { -20936, 10, -4 }, { -1475, 10, -4 }, { 27965, 10, -4 }, { 23815, 10, -4 }, { 18834, 10, -4 }, { 9649, 10, -4 }, { 418, 10, -3 }, { -152, 10, -4 }, { -5329, 10, -4 }, { -13903, 10, -4 }, { -18966, 10, -4 }, { -23251, 10, -4 }, { -5715, 10, -4 }, { 4539, 10, -4 }, { 747, 10, -4 }, { 38353, 10, -4 }, { 27484, 10, -4 }, { 3078, 10, -3 }, { 24307, 10, -4 }, { 21262, 10, -4 }, { 20916, 10, -4 }, { 9838, 10, -4 }, { 6586, 10, -4 }, { -26372, 10, -4 }, { -33929, 10, -4 }, { -15477, 10, -4 }, { -67, 10, -2 }, { 14392, 10, -4 }, { 5569, 10, -4 }, { -8909, 10, -4 }, { 74, 10, -4 }, { 8275, 10, -4 } }, z { { 6037, 10, -4 }, { -8006, 10, -4 }, { 2865, 10, -4 }, { -1303, 10, -4 }, { -3596, 10, -4 }, { 3535, 10, -4 }, { -2367, 10, -4 }, { 599, 10, -4 }, { -481, 10, -3 }, { 1419, 10, -4 }, { -4064, 10, -4 }, { -932, 10, -4 }, { 735, 10, -4 }, { 332, 10, -4 }, { 9556, 10, -4 }, { -57, 10, -4 }, { 13794, 10, -4 }, { 2827, 10, -4 }, { -12232, 10, -4 }, { -14266, 10, -4 }, { 1048, 10, -4 }, { 14377, 10, -4 }, { -1318, 10, -4 }, { -6, 10, -1 }, { -351, 10, -4 }, { -262, 10, -3 }, { 11021, 10, -4 }, { 3132, 10, -4 }, { -9948, 10, -4 }, { 6708, 10, -4 }, { 19944, 10, -4 }, { 9054, 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 "04239DAC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 349123, 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 { 25393, 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 { "10382601 240 18261103132088187432", "10465860 228 18341618139512506153", "10493431 412 18122625225848183512", "10967382 1 18410567409999626212", "10980938 120 18411134770668286629", "11471102 20 18410287008622314917", "12346645 6 18412826897456637693", "12390115 104 17690578788950076696", "12553582 1 18266446621160634350", "12644460 14 18334297582415077592", "13140716 1 18121770901450684920", "13380535 21 18190461756176321654", "14178342 30 17836627983808551096", "14790565 3 18411428293450814356", "15442244 35 18340206293573298545", "15475509 35 17022615351816447187", "15475509 8 17772500926845181596", "15501101 241 18259983773326443677", "16945 1 18265315374161212020", "18186145 218 18343302595600062597", "18785283 64 18187931737050263764", "193761 8 18049715514925914974", "20645477 70 18335123298852835503", "20671657 1 18340764965559750070", "20739085 24 18337402543006667792", "20871998 22 18126287437166278886", "21029758 27 18263642875326002342", "21041028 32 18267864990896195008", "21501502 16 18267858565730901247", "21524375 3 18055635276855160253", "21665062 11 18411143549629230849", "22182313 1 18193251037235814332", "23184049 59 18412822469393003591", "2334 1 17544463615356388972", "23598291 2 18059280054674518407", "25 1 18337953523017896172", "2748010 2 18122600796511527748", "305870 269 18267021845992839845", "3071541 12 18339359785657777084", "3071541 250 18339082584321284150", "5104073 3 18410301320076000499", "54173680 148 17257652214473468342", "7364860 26 18412827996920779750", "7832392 63 18270959175688665926", "81228 2 17475505084592399736", "8272917 22 18341341032791640711" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30877, 10, -2 }, { 697, 10, -2 }, { 298, 10, -2 }, { 8, 10, -1 }, { 995, 10, -2 }, { 115, 10, -2 }, { -6, 10, -2 }, { -134, 10, -2 }, { -24, 10, -1 }, { -313, 10, -2 }, { -7, 10, -2 }, { 22, 10, -2 }, { -7, 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 { 625858, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1842, 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, 13, 3, 17, 11, 14, 12, 15, 16, 18, 5, 9, 8, 4, 2, 7, 6, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.11", "10 0.11", "11 -0.15", "12 -0.15", "13 0.28", "2 -0.36", "24 0.15", "25 0.15", "5 0.14", "6 0.14", "7 -0.14", "8 -0.14", "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 { 38, 10, -1 } }, { 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 1 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "6 3 4 5 6 7 8 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 15, 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 } } }