PC-Compounds ::= { { id { id cid 17955304 }, 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 { br, cl, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 13, 13, 15, 15, 15 }, aid2 { 14, 11, 8, 22, 12, 6, 9, 12, 7, 10, 8, 11, 9, 16, 13, 17, 14, 15, 14, 18, 19, 20, 21 }, order { single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { -42422, 10, -4 }, { -29221, 10, -4 }, { -1416, 10, -4 }, { 28273, 10, -4 }, { 16744, 10, -4 }, { 3709, 10, -4 }, { -5164, 10, -4 }, { 2609, 10, -4 }, { 15816, 10, -4 }, { -1147, 10, -4 }, { -19071, 10, -4 }, { 28689, 10, -4 }, { -14976, 10, -4 }, { -2384, 10, -3 }, { 41416, 10, -4 }, { 2466, 10, -3 }, { 5493, 10, -4 }, { -18612, 10, -4 }, { 42129, 10, -4 }, { 42117, 10, -4 }, { 49896, 10, -4 }, { 6243, 10, -4 } }, y { { 13344, 10, -4 }, { -17583, 10, -4 }, { -30746, 10, -4 }, { 19272, 10, -4 }, { -423, 10, -4 }, { 4712, 10, -4 }, { -6141, 10, -4 }, { -17948, 10, -4 }, { -14227, 10, -4 }, { 17935, 10, -4 }, { -3765, 10, -4 }, { 7053, 10, -4 }, { 20046, 10, -4 }, { 9356, 10, -4 }, { -886, 10, -4 }, { -20451, 10, -4 }, { 26506, 10, -4 }, { 30302, 10, -4 }, { -703, 10, -3 }, { -7044, 10, -4 }, { 6037, 10, -4 }, { -36756, 10, -4 } }, z { { 6, 10, -4 }, { 22, 10, -4 }, { -5, 10, -4 }, { 23, 10, -4 }, { -8, 10, -4 }, { -8, 10, -4 }, { 0, 10, 0 }, { -5, 10, -4 }, { -18, 10, -4 }, { -17, 10, -4 }, { 8, 10, -4 }, { 7, 10, -4 }, { -15, 10, -4 }, { 1, 10, -4 }, { 1, 10, -3 }, { -25, 10, -4 }, { -28, 10, -4 }, { -23, 10, -4 }, { -9004, 10, -4 }, { 9016, 10, -4 }, { 21, 10, -4 }, { -12, 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 "0111F9E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 342186, 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 { 2546, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17329711436615458630", "108231 29 18200313350096074121", "10967382 1 18338798888303012805", "11132069 177 18411976966331232408", "11471102 20 18266455413010884645", "12382932 28 18411141316430444057", "13140716 1 18410289190249462611", "13380535 21 18340495469463170643", "13380535 76 18337390444225920923", "13897977 150 18410571760659358045", "14325111 11 18410574019717151680", "14614273 12 18261105219452673965", "14897335 6 18411134693538164861", "15196674 1 18410856598416093856", "15309172 13 18411146830931172753", "15536298 74 18199749141885825502", "15775835 57 18412547582774779721", "16945 1 18122343480340676551", "18186145 218 18343026583800815548", "193761 8 18050285860401108515", "19591789 44 18339081609031521771", "20510252 161 18271528705474073136", "20588541 1 18410013191709676697", "20645476 183 17896339067267712028", "20645477 70 18124307208735677853", "21267235 1 18410864273849738431", "21501502 16 18337947905158578819", "21524375 3 18410011001001906234", "2334 1 18410855498941246443", "23402539 116 18342729750026173550", "23402655 69 18270105800732783917", "23463225 33 18334854996266430296", "23559900 14 18272089414377699052", "2748010 2 18410581686202094183", "335352 9 18338517421926786686", "43471831 8 18335135363073559186", "449060 62 18270399365641317417", "5104073 3 18410290341701755032", "528886 8 18411132520031557593", "53812653 166 18342735213050663081", "54173680 148 18048880985342002618", "58051976 378 18341328898997599685", "6333449 129 18411698802816316421", "7364860 26 18124877850284767318", "81228 2 17977372064717171258" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29979, 10, -2 }, { 61, 10, -1 }, { 264, 10, -2 }, { 61, 10, -2 }, { 29, 10, -2 }, { 115, 10, -2 }, { 0, 10, 0 }, { -22, 10, -1 }, { 0, 10, 0 }, { -52, 10, -2 }, { 0, 10, 0 }, { -8, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 630321, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1758, 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 "2010.05.05" }, value ivec { 1, 5, 2, 4, 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 -0.11", "10 -0.15", "11 0.18", "12 0.52", "13 -0.15", "14 0.11", "15 0.06", "16 0.15", "17 0.15", "18 0.15", "2 -0.18", "22 0.45", "3 -0.51", "4 -0.57", "5 0.29", "6 -0.15", "8 0.06", "9 -0.3" } }, { 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 { 1, 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 { "5", "1 1 hydrophobe", "1 3 donor", "1 4 acceptor", "5 5 6 7 8 9 rings", "6 6 7 10 11 13 14 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 2 } } }