PC-Compounds ::= { { id { id cid 54678504 }, 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, 37, 38 }, element { o, o, o, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 14, 18, 13, 35, 14, 5, 7, 10, 23, 6, 24, 25, 8, 26, 27, 9, 11, 9, 28, 29, 12, 13, 14, 16, 30, 17, 31, 15, 18, 19, 17, 32, 33, 20, 21, 34, 22, 36, 22, 37, 38 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 10, below 23, 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, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -2384, 10, -3 }, { -235, 10, -3 }, { -4999, 10, -4 }, { 12005, 10, -4 }, { 14654, 10, -4 }, { 29571, 10, -4 }, { 21345, 10, -4 }, { 3663, 10, -3 }, { 33066, 10, -4 }, { -2537, 10, -4 }, { 18813, 10, -4 }, { 41539, 10, -4 }, { -8652, 10, -4 }, { -10286, 10, -4 }, { -22975, 10, -4 }, { 2738, 10, -3 }, { 38704, 10, -4 }, { -30172, 10, -4 }, { -29892, 10, -4 }, { -43842, 10, -4 }, { -43598, 10, -4 }, { -50563, 10, -4 }, { 14648, 10, -4 }, { 10671, 10, -4 }, { 9624, 10, -4 }, { 3128, 10, -3 }, { 33738, 10, -4 }, { 47458, 10, -4 }, { 33913, 10, -4 }, { 10113, 10, -4 }, { 50473, 10, -4 }, { 25205, 10, -4 }, { 45367, 10, -4 }, { -24798, 10, -4 }, { 7197, 10, -4 }, { -49225, 10, -4 }, { -48828, 10, -4 }, { -612, 10, -2 } }, y { { 13038, 10, -4 }, { -9853, 10, -4 }, { 24507, 10, -4 }, { 1135, 10, -3 }, { 17317, 10, -4 }, { 19235, 10, -4 }, { -157, 10, -4 }, { 5722, 10, -4 }, { -2564, 10, -4 }, { 7706, 10, -4 }, { -8127, 10, -4 }, { -13182, 10, -4 }, { -1849, 10, -4 }, { 15772, 10, -4 }, { -4481, 10, -4 }, { -18562, 10, -4 }, { -21134, 10, -4 }, { 3083, 10, -4 }, { -14258, 10, -4 }, { 1219, 10, -4 }, { -16257, 10, -4 }, { -8523, 10, -4 }, { 19185, 10, -4 }, { 11206, 10, -4 }, { 27046, 10, -4 }, { 24161, 10, -4 }, { 2579, 10, -3 }, { 7429, 10, -4 }, { 3, 10, -3 }, { -6269, 10, -4 }, { -15257, 10, -4 }, { -24654, 10, -4 }, { -29273, 10, -4 }, { -2048, 10, -3 }, { -8221, 10, -4 }, { 7264, 10, -4 }, { -2387, 10, -3 }, { -10104, 10, -4 } }, z { { -12041, 10, -4 }, { 15629, 10, -4 }, { -17605, 10, -4 }, { -85, 10, -4 }, { 13836, 10, -4 }, { 1618, 10, -3 }, { -3548, 10, -4 }, { 15995, 10, -4 }, { 3911, 10, -4 }, { -92, 10, -3 }, { -14868, 10, -4 }, { 333, 10, -4 }, { 6342, 10, -4 }, { -10794, 10, -4 }, { 4772, 10, -4 }, { -18392, 10, -4 }, { -1075, 10, -3 }, { -4412, 10, -4 }, { 12055, 10, -4 }, { -6514, 10, -4 }, { 10075, 10, -4 }, { 801, 10, -4 }, { -7304, 10, -4 }, { 22013, 10, -4 }, { 14627, 10, -4 }, { 25818, 10, -4 }, { 8429, 10, -4 }, { 16302, 10, -4 }, { 24972, 10, -4 }, { -21122, 10, -4 }, { 6177, 10, -4 }, { -27116, 10, -4 }, { -13452, 10, -4 }, { 19374, 10, -4 }, { 15476, 10, -4 }, { -13751, 10, -4 }, { 15794, 10, -4 }, { -708, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034253E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 666732, 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 { 30494, 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 { "1100329 8 14158617849064006835", "11370993 70 17846494885097552871", "11582403 64 16464370191824680228", "11640471 11 15554158285367137104", "11796584 16 17898845747964125786", "12236239 1 15697997465959591512", "12293681 4 17771346361783955640", "12363563 72 18187374237315317663", "12553582 1 17603308154967419129", "12596602 18 15769485525748658335", "12633257 1 17632580456648503494", "13533116 47 17846223284619791107", "13544592 145 18410294692503585963", "13544653 18 18273219676989944343", "14115302 16 15864063316899072537", "14252887 29 18413108393844920441", "14289901 80 17560797758087291569", "14386348 63 18409731754976254094", "14790565 3 17395288019519539941", "15422964 175 17773607013925579774", "15635459 17 18342175553184764498", "15848702 151 18201720652397589379", "16752209 62 17240479182956018233", "16945 1 17988648539928455332", "17349148 13 13973959888138679089", "1813 80 18113905983013029901", "19141452 34 18341617053339818183", "19862831 5 16008756809278086015", "20600515 1 17822843290493653245", "20645476 183 15140969482107433179", "20645477 70 18202557388930066534", "20905425 154 17971467407977052482", "21756936 100 16125830772365059304", "22182313 1 18335127701046471301", "23557571 272 18260824890947556828", "23559900 14 18186804677570673980", "31174 14 18131631188515755552", "3286 77 18201725037158167900", "38570 142 16055469686150897000", "394222 165 15840708654753381634", "4340502 62 17202762743057818831", "474 4 16557325249714265368", "59755656 520 16772660200226707768", "6669772 16 17844533404611156020", "77492 1 15697990855920643652", "81228 2 18187653440297020405", "8272917 22 17489594488504715753", "8988823 20 17846495954728571111", "9709674 26 18411978083333666711" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43514, 10, -2 }, { 901, 10, -2 }, { 222, 10, -2 }, { 172, 10, -2 }, { 548, 10, -2 }, { 5, 10, -2 }, { 2, 10, -1 }, { -414, 10, -2 }, { -163, 10, -2 }, { -219, 10, -2 }, { 31, 10, -2 }, { 7, 10, -2 }, { 28, 10, -2 }, { 236, 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 { 969743, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2285, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 5, 3, 4, 6, 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 { "29", "1 -0.23", "10 -0.12", "11 -0.15", "12 -0.15", "13 0.05", "14 0.71", "15 0.03", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "36 0.15", "37 0.15", "38 0.15", "4 0.28", "7 -0.14", "8 0.14", "9 -0.14" } }, { 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 { 18, 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 donor", "1 3 acceptor", "6 1 10 13 14 15 18 rings", "6 15 18 19 20 21 22 rings", "6 4 5 6 7 8 9 rings", "6 7 9 11 12 16 17 rings" } } }, count { heavy-atom 22, 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 3 } } }