PC-Compounds ::= { { id { id cid 4223812 }, 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, 36 }, element { o, o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 9, 10, 5, 6, 9, 7, 8, 10, 7, 19, 20, 8, 21, 22, 23, 24, 25, 26, 11, 12, 13, 27, 28, 14, 15, 29, 30, 31, 16, 32, 17, 33, 18, 34, 18, 35, 36 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -39249, 10, -4 }, { 17584, 10, -4 }, { -23944, 10, -4 }, { 1995, 10, -4 }, { -20692, 10, -4 }, { -12482, 10, -4 }, { -9406, 10, -4 }, { -1297, 10, -4 }, { -3677, 10, -3 }, { 14765, 10, -4 }, { -48108, 10, -4 }, { 25916, 10, -4 }, { -61269, 10, -4 }, { 29302, 10, -4 }, { 3305, 10, -3 }, { 39896, 10, -4 }, { 43643, 10, -4 }, { 47066, 10, -4 }, { -29346, 10, -4 }, { -17583, 10, -4 }, { -9039, 10, -4 }, { -15452, 10, -4 }, { -6431, 10, -4 }, { -12749, 10, -4 }, { -4512, 10, -4 }, { 7379, 10, -4 }, { -46761, 10, -4 }, { -4812, 10, -3 }, { -69529, 10, -4 }, { -61694, 10, -4 }, { -63014, 10, -4 }, { 23769, 10, -4 }, { 30457, 10, -4 }, { 42558, 10, -4 }, { 49225, 10, -4 }, { 55313, 10, -4 } }, y { { -18416, 10, -4 }, { 24918, 10, -4 }, { -1691, 10, -4 }, { 8294, 10, -4 }, { 12259, 10, -4 }, { -10836, 10, -4 }, { 17466, 10, -4 }, { -5572, 10, -4 }, { -6654, 10, -4 }, { 13185, 10, -4 }, { 3234, 10, -4 }, { 3641, 10, -4 }, { -376, 10, -3 }, { -2711, 10, -4 }, { 984, 10, -4 }, { -11783, 10, -4 }, { -8087, 10, -4 }, { -1447, 10, -3 }, { 18841, 10, -4 }, { 1234, 10, -3 }, { -11576, 10, -4 }, { -2086, 10, -3 }, { 27492, 10, -4 }, { 18164, 10, -4 }, { -5473, 10, -4 }, { -12158, 10, -4 }, { 11064, 10, -4 }, { 7745, 10, -4 }, { 3386, 10, -4 }, { -827, 10, -3 }, { -11671, 10, -4 }, { -693, 10, -4 }, { 5901, 10, -4 }, { -16757, 10, -4 }, { -10182, 10, -4 }, { -21534, 10, -4 } }, z { { 266, 10, -3 }, { -2272, 10, -4 }, { -2395, 10, -4 }, { 2912, 10, -4 }, { -5711, 10, -4 }, { -2445, 10, -4 }, { 3162, 10, -4 }, { 6492, 10, -4 }, { -111, 10, -4 }, { 114, 10, -4 }, { -1124, 10, -4 }, { -162, 10, -4 }, { 1253, 10, -4 }, { -12081, 10, -4 }, { 11498, 10, -4 }, { -12343, 10, -4 }, { 11236, 10, -4 }, { -685, 10, -4 }, { -4803, 10, -4 }, { -16228, 10, -4 }, { -12831, 10, -4 }, { 787, 10, -4 }, { -62, 10, -4 }, { 13583, 10, -4 }, { 16976, 10, -4 }, { 5779, 10, -4 }, { 6408, 10, -4 }, { -111, 10, -2 }, { 484, 10, -4 }, { 11228, 10, -4 }, { -6121, 10, -4 }, { -21215, 10, -4 }, { 20836, 10, -4 }, { -21623, 10, -4 }, { 20314, 10, -4 }, { -887, 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 "0040734400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 440665, 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 { 25371, 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 { "11128504 68 15357700798885031999", "11405975 8 18339927116688811147", "114674 6 17631745854725705878", "11543360 7 15285362846393000891", "12032990 46 18410857685269406753", "12236239 1 17530964640455744914", "12596602 18 14620788314998947391", "12670546 56 16056887901157156931", "13533116 47 15913056382343305543", "13675066 3 17988921188984606769", "13690532 89 18409448068096491872", "13862211 1 18410851067057470279", "14115302 16 17603591845857221130", "14178342 30 18056200176771258688", "14251731 8 18334010567188972245", "14252887 29 18060418002365292434", "14386348 63 18201439160040640478", "14528608 73 11314309464465444443", "15196674 1 18337672026829943555", "15885798 251 18413389834673239921", "16752209 62 18187922837587727008", "17834072 8 18408037403774281799", "1813 80 18186525397021824701", "18186145 218 17822565109856500837", "19141452 34 17917988404137881743", "193927 3 18340779177538071098", "200 152 17988923362354064025", "20369508 70 18261106387799738280", "20374829 77 18408602561130058855", "20403669 9 18413109437548587415", "20645477 70 18410574028111680245", "20871999 31 18262248724641439892", "21267235 1 18409735036310136803", "22224240 67 17346301727533728786", "22646028 28 18409448072713199546", "23253445 4 17060327540140238322", "23402539 116 17988634186733269357", "23557571 272 18200031737896603036", "23559900 14 18411701027999778836", "26918003 58 17203605982360738274", "3004659 81 18259990362085902470", "314173 41 18408606967724144094", "3472631 163 9294987090886016226", "34797466 226 13045950092542350971", "465052 167 18408892853690725279", "5104073 3 18268996547965758475", "522135 26 16443062794533126522", "5374978 207 14836125446468260954", "59755656 215 18337670802701415647", "633830 44 17968371364175197271", "7364860 26 18270118058363886928", "8863177 126 17823996730231861227", "8988823 20 16702294667866585441", "9709674 26 18263927820193150579" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34873, 10, -2 }, { 1146, 10, -2 }, { 179, 10, -2 }, { 99, 10, -2 }, { 888, 10, -2 }, { 64, 10, -2 }, { 3, 10, -2 }, { -516, 10, -2 }, { -29, 10, -2 }, { -27, 10, -2 }, { 8, 10, -2 }, { -111, 10, -2 }, { -14, 10, -2 }, { 34, 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 { 723977, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1975, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 9, 8, 6, 3, 4, 5, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.57", "10 0.54", "11 0.06", "12 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "3 -0.66", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.66", "5 0.3", "6 0.3", "7 0.3", "8 0.3", "9 0.57" } }, { 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 { 52, 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 acceptor", "1 13 hydrophobe", "1 2 acceptor", "6 12 14 15 16 17 18 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 18, 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 } } }