PC-Compounds ::= { { id { id cid 5419 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 9, 11, 23, 9, 12, 4, 6, 9, 16, 5, 17, 18, 7, 19, 20, 8, 10, 8, 21, 22, 13, 14, 26, 12, 24, 25, 27, 28, 15, 29, 15, 30, 31 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 9, below 16, parity any, 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, 24, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { -28622, 10, -4 }, { -1535, 10, -3 }, { -4786, 10, -4 }, { -5201, 10, -4 }, { 8, 10, -2 }, { 823, 10, -3 }, { 15384, 10, -4 }, { 17546, 10, -4 }, { -16394, 10, -4 }, { 1101, 10, -3 }, { -3798, 10, -3 }, { -29023, 10, -4 }, { 29469, 10, -4 }, { 22843, 10, -4 }, { 32074, 10, -4 }, { -6093, 10, -4 }, { 513, 10, -4 }, { -15472, 10, -4 }, { 163, 10, -4 }, { -4971, 10, -4 }, { 21496, 10, -4 }, { 18869, 10, -4 }, { -3105, 10, -3 }, { -46058, 10, -4 }, { -4224, 10, -3 }, { 3912, 10, -4 }, { -28412, 10, -4 }, { -32915, 10, -4 }, { 36827, 10, -4 }, { 24854, 10, -4 }, { 41319, 10, -4 } }, y { { 2422, 10, -4 }, { 5008, 10, -4 }, { -478, 10, -3 }, { -20074, 10, -4 }, { -24999, 10, -4 }, { 1293, 10, -4 }, { -20696, 10, -4 }, { -6108, 10, -4 }, { 1116, 10, -4 }, { 1474, 10, -3 }, { 7903, 10, -4 }, { 10073, 10, -4 }, { 1, 10, -3 }, { 20729, 10, -4 }, { 13362, 10, -4 }, { -2228, 10, -4 }, { -24415, 10, -4 }, { -23793, 10, -4 }, { -35928, 10, -4 }, { -21093, 10, -4 }, { -266, 10, -2 }, { -22902, 10, -4 }, { -321, 10, -4 }, { 843, 10, -4 }, { 17315, 10, -4 }, { 20638, 10, -4 }, { 20702, 10, -4 }, { 4663, 10, -4 }, { -565, 10, -3 }, { 31127, 10, -4 }, { 17989, 10, -4 } }, z { { -827, 10, -3 }, { 10036, 10, -4 }, { -9904, 10, -4 }, { -8843, 10, -4 }, { 4289, 10, -4 }, { -5163, 10, -4 }, { 5479, 10, -4 }, { 2357, 10, -4 }, { -2417, 10, -4 }, { -8171, 10, -4 }, { 1075, 10, -4 }, { 13365, 10, -4 }, { 654, 10, -3 }, { -3862, 10, -4 }, { 3489, 10, -4 }, { -20513, 10, -4 }, { -17155, 10, -4 }, { -9814, 10, -4 }, { 4817, 10, -4 }, { 12756, 10, -4 }, { -1463, 10, -4 }, { 15641, 10, -4 }, { -17709, 10, -4 }, { 3216, 10, -4 }, { -2517, 10, -4 }, { -13927, 10, -4 }, { 15934, 10, -4 }, { 22054, 10, -4 }, { 12203, 10, -4 }, { -6264, 10, -4 }, { 6813, 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 "0000152B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 38034, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25392, 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 { "10219947 1 18334574599025778572", "10465860 228 18199196087616344393", "108231 29 15596395255891365684", "10980938 120 18334853900954811252", "11471102 22 18114181882689433200", "11578080 2 11531037568328607807", "11640471 11 17988363676518057969", "12202030 40 14130153215571648176", "12423570 1 14670837714664255942", "12491281 212 18202004382121224160", "13140716 1 18335411431049830522", "13172582 1 18334849524488547238", "13764800 53 18057052508356186059", "14617773 55 18051964015972439590", "14787075 74 18056196028091345771", "14817 1 11182670619197331551", "15309172 13 18334294283690354812", "15502708 68 18335980882982422362", "15775835 57 18273495680183867513", "15906896 17 18126847333187066807", "16945 1 18261674779081006734", "17357990 137 17916876707218037555", "18186145 218 18271812297864288309", "19049666 15 17243286124520228949", "19837323 101 17345768510699640919", "20510252 161 17690841580950119682", "21524375 3 18343585174130173549", "23184049 59 18336259064004027632", "23419403 2 14494643411744472019", "2748010 2 18335431208894550750", "276578 36 18341338833293683536", "305870 269 18411704244545291609", "430814 3 18342174479273901546", "4340502 62 18335994112531480571", "474 4 18411705370127540153", "528862 383 18335413530650709954", "63268167 104 18410845551807415044", "6333272 397 18411141372148980721", "7364860 26 18057610867010887767", "77492 1 18059845143558192527", "81228 2 17689164825438387658", "8272917 22 18337675187952286157" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29873, 10, -2 }, { 512, 10, -2 }, { 235, 10, -2 }, { 109, 10, -2 }, { 243, 10, -2 }, { 113, 10, -2 }, { 6, 10, -2 }, { -296, 10, -2 }, { 113, 10, -2 }, { -106, 10, -2 }, { 2, 10, -2 }, { 38, 10, -2 }, { -5, 10, -2 }, { -63, 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 { 644579, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1593, 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 "2010.05.05" }, value ivec { 1, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.82", "10 -0.15", "11 0.37", "12 0.25", "13 -0.15", "14 -0.15", "15 -0.15", "2 -0.7", "23 0.4", "26 0.15", "29 0.15", "3 0.2", "30 0.15", "31 0.15", "6 -0.14", "7 0.14", "8 -0.14", "9 0.44" } }, { 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 { 24, 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 donor", "3 1 2 9 cation", "5 1 2 9 11 12 rings", "6 3 4 5 6 7 8 rings", "6 6 8 10 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }