PC-Compounds ::= { { id { id cid 64385105 }, 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 }, element { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16 }, aid2 { 17, 10, 5, 8, 24, 10, 11, 28, 6, 9, 10, 7, 18, 19, 8, 20, 21, 22, 23, 25, 26, 27, 12, 13, 14, 15, 16, 29, 17, 30, 31, 32, 33, 17, 34 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 9, below 10, 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 }, conformers { { x { { -55502, 10, -4 }, { 11862, 10, -4 }, { 36304, 10, -4 }, { 2202, 10, -4 }, { 25856, 10, -4 }, { 28737, 10, -4 }, { 39659, 10, -4 }, { 39725, 10, -4 }, { 26226, 10, -4 }, { 12564, 10, -4 }, { -11608, 10, -4 }, { -20881, 10, -4 }, { -15909, 10, -4 }, { -34454, 10, -4 }, { -16546, 10, -4 }, { -29482, 10, -4 }, { -38755, 10, -4 }, { 32302, 10, -4 }, { 20086, 10, -4 }, { 37816, 10, -4 }, { 49321, 10, -4 }, { 49499, 10, -4 }, { 32249, 10, -4 }, { 33345, 10, -4 }, { 36249, 10, -4 }, { 23518, 10, -4 }, { 19339, 10, -4 }, { 4662, 10, -4 }, { -9394, 10, -4 }, { -41709, 10, -4 }, { -11596, 10, -4 }, { -9739, 10, -4 }, { -25047, 10, -4 }, { -32704, 10, -4 } }, y { { 8034, 10, -4 }, { 16909, 10, -4 }, { 7935, 10, -4 }, { -4412, 10, -4 }, { -2345, 10, -4 }, { -10405, 10, -4 }, { -2625, 10, -4 }, { 11011, 10, -4 }, { -10897, 10, -4 }, { 4682, 10, -4 }, { -1595, 10, -4 }, { -11881, 10, -4 }, { 11667, 10, -4 }, { -8904, 10, -4 }, { -26173, 10, -4 }, { 14643, 10, -4 }, { 4357, 10, -4 }, { -20546, 10, -4 }, { -11316, 10, -4 }, { -2017, 10, -4 }, { -7604, 10, -4 }, { 15862, 10, -4 }, { 17594, 10, -4 }, { 16243, 10, -4 }, { -15018, 10, -4 }, { -5057, 10, -4 }, { -19399, 10, -4 }, { -14257, 10, -4 }, { 20191, 10, -4 }, { -16902, 10, -4 }, { -29042, 10, -4 }, { -27826, 10, -4 }, { -32951, 10, -4 }, { 2502, 10, -3 } }, z { { 3039, 10, -4 }, { -457, 10, -3 }, { -5221, 10, -4 }, { -2165, 10, -4 }, { -4781, 10, -4 }, { 7934, 10, -4 }, { 15218, 10, -4 }, { 8626, 10, -4 }, { -17389, 10, -4 }, { -386, 10, -3 }, { -907, 10, -4 }, { 766, 10, -4 }, { -1359, 10, -4 }, { 1987, 10, -4 }, { 129, 10, -3 }, { -141, 10, -4 }, { 1533, 10, -4 }, { 5787, 10, -4 }, { 14595, 10, -4 }, { 25987, 10, -4 }, { 13734, 10, -4 }, { 9371, 10, -4 }, { 13192, 10, -4 }, { -10307, 10, -4 }, { -19067, 10, -4 }, { -26267, 10, -4 }, { -16847, 10, -4 }, { -1744, 10, -4 }, { -2627, 10, -4 }, { 3294, 10, -4 }, { -8048, 10, -4 }, { 9708, 10, -4 }, { 2643, 10, -4 }, { -512, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03D6705100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 43508, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "10366900 7 17561363997758957848", "11132069 177 18413674604232335701", "12236239 1 17530967977181136173", "12251169 10 18334855034667999796", "12500047 106 18272929461681186531", "12592029 89 18187370870509506923", "12633257 1 18410567405399022272", "12916748 109 18340775862461674209", "13140716 1 18263645228788602665", "13296908 3 18272376351756095590", "13533116 47 17202774696041520135", "13544592 145 18200605691424530734", "13675066 3 17313098635814729657", "13760787 19 18187087295087754358", "14144814 61 18334577936241767323", "14178342 30 18335131038109901506", "14289901 80 17132112446208703061", "15375358 24 18201719565369904335", "15375462 189 17676477337753988776", "15669948 3 18337674229710673991", "1813 80 16516526569923600706", "18186145 218 18200039421550728709", "18522853 276 18410572881688124313", "19050596 39 18260260884748269688", "20279233 1 18131636685678359526", "20510252 161 18272654494007392505", "20645477 56 18412827992989932593", "20645477 70 16845018909514563014", "212916 134 18270667706407505867", "21618674 25 17775560940176536714", "2255824 54 17531819072675735044", "22854114 59 17632857537883803737", "23402539 116 18341603829092809421", "23557571 272 18130232677970226879", "23558518 356 17828487204037799395", "23559900 14 18271815605273936598", "296302 2 17561080332211619962", "3286 77 13045943499371802326", "34934 24 18410008874961446276", "3545911 37 18343025488415246132", "4072396 5 18188201001788172027", "42 15 17821726117685517017", "474 4 14548155719387245154", "495365 180 17418088772179402814", "5104073 3 18335421304773534129", "5374978 207 18409165497940213065", "542803 24 14333412250812824409", "573450 72 18261100898625857907", "58807428 26 18335989671092464227", "633830 44 17986956258864095381", "69090 78 18413386536428240647", "9709674 26 18343308101527005767" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33589, 10, -2 }, { 955, 10, -2 }, { 183, 10, -2 }, { 107, 10, -2 }, { 382, 10, -2 }, { 7, 10, -1 }, { -6, 10, -2 }, { -223, 10, -2 }, { 209, 10, -2 }, { 71, 10, -2 }, { -1, 10, -2 }, { -138, 10, -2 }, { 18, 10, -2 }, { 27, 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 { 698741, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1942, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 12, 22, 8, 7, 5, 16, 19, 24, 23, 20, 13, 18, 10, 28, 25, 29, 27, 3, 11, 1, 26, 4, 14, 17, 6, 21, 9, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.18", "10 0.57", "11 0.12", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.14", "16 -0.15", "17 0.18", "2 -0.57", "24 0.36", "28 0.37", "29 0.15", "3 -0.9", "30 0.15", "34 0.15", "4 -0.55", "5 0.33", "8 0.27" } }, { 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 { 4, 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 { "6", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 3 5 6 7 8 rings", "6 11 12 13 14 16 17 rings" } } }, count { heavy-atom 17, 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 2 } } }