PC-Compounds ::= { { id { id cid 16741 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { s, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10 }, aid2 { 11, 5, 11, 4, 5, 12, 13, 6, 7, 14, 15, 8, 16, 9, 17, 10, 18, 10, 19, 20 }, order { double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -43898, 10, -4 }, { -20209, 10, -4 }, { -2878, 10, -4 }, { 8375, 10, -4 }, { -16126, 10, -4 }, { 10821, 10, -4 }, { 16453, 10, -4 }, { 21343, 10, -4 }, { 26975, 10, -4 }, { 29419, 10, -4 }, { -30274, 10, -4 }, { -4238, 10, -4 }, { -24, 10, -3 }, { -23717, 10, -4 }, { -14931, 10, -4 }, { 4629, 10, -4 }, { 14639, 10, -4 }, { 2325, 10, -3 }, { 33261, 10, -4 }, { 37611, 10, -4 } }, y { { 1041, 10, -3 }, { 1353, 10, -4 }, { -15773, 10, -4 }, { -6672, 10, -4 }, { -12134, 10, -4 }, { 4751, 10, -4 }, { -9579, 10, -4 }, { 13266, 10, -4 }, { -1063, 10, -4 }, { 10359, 10, -4 }, { 5083, 10, -4 }, { -1575, 10, -3 }, { -26108, 10, -4 }, { -19497, 10, -4 }, { -12715, 10, -4 }, { 713, 10, -3 }, { -18434, 10, -4 }, { 22156, 10, -4 }, { -3321, 10, -4 }, { 16989, 10, -4 } }, z { { 7223, 10, -4 }, { -3836, 10, -4 }, { -6618, 10, -4 }, { -3016, 10, -4 }, { 185, 10, -4 }, { -1064, 10, -3 }, { 798, 10, -3 }, { -7271, 10, -4 }, { 11349, 10, -4 }, { 3723, 10, -4 }, { 921, 10, -4 }, { -17515, 10, -4 }, { -4026, 10, -4 }, { -2774, 10, -4 }, { 11093, 10, -4 }, { -19249, 10, -4 }, { 14013, 10, -4 }, { -13211, 10, -4 }, { 19912, 10, -4 }, { 6347, 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 "0000416500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 204756, 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 { 15228, 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 { "10149128 111 18272656735916705473", "10465860 228 18199475363685629635", "11086676 242 17967806116140251828", "12138202 97 15912756331917603390", "12251169 10 18040152920369488771", "12897270 3 13110958755761856155", "12932764 1 17385437722056918191", "13764800 53 18201170926753987283", "14252887 29 12685103570050012709", "15775835 57 18410294743631866889", "18186145 218 17987808401903088661", "20233049 118 18131630075766103848", "20281407 28 12613026171944107171", "20361792 2 11169916112816981875", "20711983 171 18272649099285303678", "20767249 442 18131633374548679145", "22485316 2 11169914991782843347", "230 275 18272092647643781397", "23402539 116 17060327522622894984", "23402655 69 12175356794042945227", "23557571 272 16988276603138224887", "276578 36 18411141324614326482", "94968 8 8862645907419348129" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22524, 10, -2 }, { 636, 10, -2 }, { 153, 10, -2 }, { 107, 10, -2 }, { 685, 10, -2 }, { 2, 10, -1 }, { 6, 10, -2 }, { -33, 10, -1 }, { 2, 10, 0 }, { -4, 10, -2 }, { -13, 10, -2 }, { -47, 10, -2 }, { -5, 10, -2 }, { -56, 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 { 448981, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1335, 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, 10, 5, 13, 12, 14, 2, 4, 17, 8, 11, 15, 18, 6, 7, 9, 3, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.27", "10 -0.15", "11 0.57", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.55", "20 0.15", "3 0.14", "4 -0.14", "5 0.25", "6 -0.15", "7 -0.15", "8 -0.15", "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 { 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 { "3", "1 1 acceptor", "1 2 acceptor", "6 4 6 7 8 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 1 } } }