PC-Compounds ::= { { id { id cid 12241086 }, 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 }, element { o, o, o, o, o, 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 }, isotope { { aid 9, value 13 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 10, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 8, 12, 11, 28, 9, 15, 29, 20, 30, 8, 9, 11, 9, 10, 12, 13, 16, 17, 14, 21, 15, 22, 15, 23, 18, 24, 19, 25, 20, 26, 20, 27 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -12049, 10, -4 }, { -23779, 10, -4 }, { 853, 10, -4 }, { -57525, 10, -4 }, { 62318, 10, -4 }, { -17279, 10, -4 }, { 6568, 10, -4 }, { -21109, 10, -4 }, { -2924, 10, -4 }, { 21156, 10, -4 }, { -26959, 10, -4 }, { 1298, 10, -4 }, { -34637, 10, -4 }, { -40484, 10, -4 }, { -44317, 10, -4 }, { 27933, 10, -4 }, { 28263, 10, -4 }, { 41756, 10, -4 }, { 42085, 10, -4 }, { 48833, 10, -4 }, { 7218, 10, -4 }, { -37645, 10, -4 }, { -48021, 10, -4 }, { 22559, 10, -4 }, { 23146, 10, -4 }, { 46955, 10, -4 }, { 47482, 10, -4 }, { -14162, 10, -4 }, { -62812, 10, -4 }, { 6557, 10, -3 } }, y { { 20342, 10, -4 }, { -26682, 10, -4 }, { -18365, 10, -4 }, { 6712, 10, -4 }, { -2761, 10, -4 }, { -3359, 10, -4 }, { 4747, 10, -4 }, { 10049, 10, -4 }, { -6725, 10, -4 }, { 2785, 10, -4 }, { -13436, 10, -4 }, { 17084, 10, -4 }, { 13458, 10, -4 }, { -10001, 10, -4 }, { 3416, 10, -4 }, { 1712, 10, -4 }, { 1989, 10, -4 }, { -149, 10, -4 }, { 127, 10, -4 }, { -943, 10, -4 }, { 26154, 10, -4 }, { 23905, 10, -4 }, { -17842, 10, -4 }, { 2299, 10, -4 }, { 2794, 10, -4 }, { -977, 10, -4 }, { -477, 10, -4 }, { -27884, 10, -4 }, { -1451, 10, -4 }, { -3078, 10, -4 } }, z { { -211, 10, -4 }, { -22, 10, -4 }, { -665, 10, -4 }, { 427, 10, -4 }, { 418, 10, -4 }, { -111, 10, -4 }, { -271, 10, -4 }, { -73, 10, -4 }, { -332, 10, -4 }, { -84, 10, -4 }, { 22, 10, -4 }, { -205, 10, -4 }, { 98, 10, -4 }, { 198, 10, -4 }, { 236, 10, -4 }, { 12076, 10, -4 }, { -1208, 10, -3 }, { 12243, 10, -4 }, { -11914, 10, -4 }, { 248, 10, -4 }, { -112, 10, -4 }, { 129, 10, -4 }, { 305, 10, -4 }, { 21512, 10, -4 }, { -21641, 10, -4 }, { 21748, 10, -4 }, { -21327, 10, -4 }, { 48, 10, -4 }, { 507, 10, -4 }, { -8744, 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 "00BAC8BE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 622143, 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 { 40625, 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 17846202390220626834", "10062212 137 18260546766319533095", "11045977 3 18131344241408091648", "11132069 177 18413108364012218701", "11315181 36 17918278662222258456", "11646440 116 18131361821442256065", "12011746 2 18413101750121422061", "12107183 9 17247784157917638928", "12236239 1 17749108889962795020", "12390115 104 18057052311358123849", "12403814 3 17458060444044930277", "13140716 1 18267024032532126953", "13288520 33 18411138038916761788", "13675066 3 17988640843341656338", "13760787 19 17676206891968639347", "13760787 5 17458341965743957079", "13862211 1 18410571821174015559", "14386348 63 17846502534655352998", "15042514 8 18337675347167295739", "15099037 51 18411138043739288933", "15196674 1 18338799034458728781", "15375358 24 18060702792465899087", "16752209 62 18334566949662741683", "16945 1 18410575085259320797", "17804303 29 18340768234230536817", "1813 80 16950567623714218214", "18186145 218 15864067723820237416", "19141452 34 17775285001787184967", "200 152 16443060591251956900", "20028762 73 17986110927913045103", "20279233 1 17775290469122108582", "20645477 70 16414924041631637196", "21033648 29 16916774159129339376", "21267235 1 18337114557413287931", "21279426 13 18055356838093182957", "2297311 6 18343028778682110636", "23175994 123 17203612600900008753", "23366157 5 17826511359815201260", "23402539 116 18342451560435661327", "23536379 177 16009027263785582949", "23557571 272 18202005387355061612", "23559900 14 18343024419543545372", "26918003 58 16989126465491665874", "3004659 81 18335143047566376678", "335352 9 18410573998790922325", "34934 24 18412259519719326127", "3545911 37 18411700963148020998", "5104073 3 18339366391365094777", "5385378 56 18268438928204212859", "542803 24 17603587434825321476", "559249 180 18041835104546153930", "59755656 215 18340491063001344350", "67856867 119 18116718602830234068", "69090 78 17346874563520417550", "77492 1 17676488345971484724" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38224, 10, -2 }, { 1131, 10, -2 }, { 169, 10, -2 }, { 91, 10, -2 }, { 474, 10, -2 }, { 43, 10, -2 }, { -1, 10, -2 }, { 26, 10, -2 }, { -19, 10, -2 }, { -188, 10, -2 }, { 2, 10, -2 }, { 11, 10, -1 }, { -3, 10, -2 }, { -3, 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 { 856766, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2014, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.16", "10 0.03", "11 0.08", "12 -0.07", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.08", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.57", "30 0.45", "4 -0.53", "5 -0.53", "6 0.09", "7 -0.01", "8 0.08", "9 0.47" } }, { 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 { 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 1 6 7 8 9 12 rings", "6 10 16 17 18 19 20 rings", "6 6 8 11 13 14 15 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers 24 } } }