PC-Compounds ::= { { id { id cid 5094315 }, 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, 33, 34, 35 }, element { cl, o, o, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 22, 22, 22 }, aid2 { 21, 7, 10, 5, 7, 10, 11, 24, 7, 8, 9, 14, 15, 10, 23, 12, 13, 17, 25, 18, 26, 19, 27, 20, 28, 17, 18, 22, 29, 30, 21, 31, 21, 32, 33, 34, 35 }, order { single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 6935, 10, -3 }, { 3576, 10, -4 }, { -103, 10, -2 }, { -6975, 10, -4 }, { -19301, 10, -4 }, { 14712, 10, -4 }, { 3278, 10, -4 }, { 28105, 10, -4 }, { 10491, 10, -4 }, { -3675, 10, -4 }, { -29717, 10, -4 }, { -42309, 10, -4 }, { -28399, 10, -4 }, { 39178, 10, -4 }, { 29787, 10, -4 }, { -51288, 10, -4 }, { -52931, 10, -4 }, { -39022, 10, -4 }, { 51932, 10, -4 }, { 42541, 10, -4 }, { 53614, 10, -4 }, { -62643, 10, -4 }, { 16065, 10, -4 }, { -20614, 10, -4 }, { -43793, 10, -4 }, { -19003, 10, -4 }, { 38212, 10, -4 }, { 21374, 10, -4 }, { -62444, 10, -4 }, { -37627, 10, -4 }, { 60474, 10, -4 }, { 43699, 10, -4 }, { -68552, 10, -4 }, { -69191, 10, -4 }, { -5904, 10, -3 } }, y { { 16851, 10, -4 }, { 6707, 10, -4 }, { -29517, 10, -4 }, { -10921, 10, -4 }, { -9973, 10, -4 }, { -7279, 10, -4 }, { -2541, 10, -4 }, { -1365, 10, -4 }, { -1787, 10, -3 }, { -20513, 10, -4 }, { -2718, 10, -4 }, { -2291, 10, -4 }, { 4709, 10, -4 }, { -936, 10, -3 }, { 12263, 10, -4 }, { 12308, 10, -4 }, { 5108, 10, -4 }, { 12108, 10, -4 }, { -3726, 10, -4 }, { 17898, 10, -4 }, { 9903, 10, -4 }, { 2022, 10, -3 }, { -23743, 10, -4 }, { -15162, 10, -4 }, { -7845, 10, -4 }, { 482, 10, -3 }, { -2003, 10, -3 }, { 18837, 10, -4 }, { 5171, 10, -4 }, { 17665, 10, -4 }, { -10081, 10, -4 }, { 28544, 10, -4 }, { 14031, 10, -4 }, { 23877, 10, -4 }, { 29006, 10, -4 } }, z { { 1903, 10, -4 }, { -15989, 10, -4 }, { 9009, 10, -4 }, { -4864, 10, -4 }, { -10454, 10, -4 }, { 228, 10, -4 }, { -8061, 10, -4 }, { 647, 10, -4 }, { 7339, 10, -4 }, { 4182, 10, -4 }, { -5367, 10, -4 }, { -11846, 10, -4 }, { 6626, 10, -4 }, { 348, 10, -3 }, { -1798, 10, -4 }, { 5181, 10, -4 }, { -6652, 10, -4 }, { 11819, 10, -4 }, { 3869, 10, -4 }, { -1409, 10, -4 }, { 1425, 10, -4 }, { 10733, 10, -4 }, { 14461, 10, -4 }, { -19056, 10, -4 }, { -21089, 10, -4 }, { 12107, 10, -4 }, { 5315, 10, -4 }, { -3784, 10, -4 }, { -11907, 10, -4 }, { 21054, 10, -4 }, { 6064, 10, -4 }, { -3279, 10, -4 }, { 17557, 10, -4 }, { 275, 10, -3 }, { 16192, 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 "004DBBAB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 665392, 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 { 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 { "10 15 16950281836606094812", "10493431 412 18259984889807268434", "106641 1 17821732775338486977", "10693767 8 10087637057458090893", "10906281 52 18337399326793198348", "11089746 13 18131346453922897152", "12236239 1 18272366451951443167", "12390115 104 18262530293711999722", "12596602 18 18260550021883411393", "12633257 1 18042107904132096648", "12892183 10 16226037834988773923", "13167372 99 18271243824609538480", "13288520 33 10881394331402229223", "13583140 156 15141222369686875982", "13631057 29 18267858553769340935", "13685833 64 10375863100483029989", "13785724 45 17763461712889398562", "14341114 328 18272369733354073121", "14576447 43 9655576301354413396", "14739800 52 17845631708477019826", "15048467 5 18413105078663125476", "15183329 4 16630533903651067660", "15188451 53 14129350619755396729", "15209294 21 18410572890087804087", "15238133 3 18410863196119246900", "15475509 35 15792569639599030714", "15475509 8 18339659841100990756", "1577012 14 18272930509642501333", "18222031 100 9727628380343090607", "19784866 140 11959734854232352207", "200 152 10231761097708813870", "204376 136 18260548922445954227", "21033648 29 17895454995157529757", "21236236 1 18262797496702601691", "21421861 104 17604412034993660866", "21637258 2 11963395171601900993", "21756936 100 18342174500949237091", "221357 26 11887667343621437715", "22224240 67 17967534567159808835", "22393880 68 13182439042419701629", "22950370 63 8502654813616017339", "23402539 116 17704065192549023461", "23559900 14 18340200912512163040", "270888 7 18272374110232053745", "2838139 119 17917708019597775232", "3009799 131 13973960996034467738", "335352 9 18407758128332964854", "3472631 163 18060421279557584933", "34797466 226 16200151057520355300", "465052 167 11169920472034727280", "474 4 18411136922468111331", "5104073 3 17896589773731860080", "59682541 52 16414645847699081140", "59755656 520 18407757045035984942", "6328613 192 18337676433831120308", "633830 44 18341894052522711463", "636775 72 18199461238077348704", "76465 3 8790889575177368554", "7808743 9 17774441582296190025", "7970288 3 8790877472028847489" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43292, 10, -2 }, { 1531, 10, -2 }, { 22, 10, -1 }, { 11, 10, -1 }, { 304, 10, -2 }, { 63, 10, -2 }, { 12, 10, -2 }, { -1188, 10, -2 }, { -206, 10, -2 }, { -1, 10, -2 }, { -69, 10, -2 }, { -106, 10, -2 }, { -1, 10, -2 }, { -121, 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 { 941198, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2376, 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, 17, 18, 2, 21, 20, 12, 7, 8, 11, 15, 13, 3, 4, 5, 14, 19, 16, 6, 10, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.62", "11 0.1", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.18", "22 0.14", "23 0.15", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 -0.1", "5 -0.52", "6 -0.01", "7 0.62", "8 0.03", "9 -0.14" } }, { 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 { 32, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "5 4 6 7 9 10 rings", "6 11 12 13 16 17 18 rings", "6 8 14 15 19 20 21 rings" } } }, count { heavy-atom 22, 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 } } }