PC-Compounds ::= { { id { id cid 19755106 }, 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, 39, 40, 41 }, element { o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15 }, aid2 { 13, 41, 13, 4, 6, 8, 13, 5, 16, 17, 9, 10, 11, 7, 18, 19, 12, 20, 21, 22, 23, 24, 26, 27, 28, 29, 30, 31, 32, 33, 34, 14, 15, 25, 35, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 8, below 13, 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, 39, 40, 41 }, conformers { { x { { 4666, 10, -4 }, { 4919, 10, -4 }, { 2082, 10, -4 }, { 13384, 10, -4 }, { 28571, 10, -4 }, { -11439, 10, -4 }, { -24057, 10, -4 }, { 1607, 10, -4 }, { 33627, 10, -4 }, { 37111, 10, -4 }, { 30942, 10, -4 }, { -37054, 10, -4 }, { 3915, 10, -4 }, { -39247, 10, -4 }, { -49027, 10, -4 }, { 11606, 10, -4 }, { 11647, 10, -4 }, { -12462, 10, -4 }, { -11012, 10, -4 }, { -23237, 10, -4 }, { -24861, 10, -4 }, { -39, 10, -3 }, { 10975, 10, -4 }, { -6098, 10, -4 }, { -36471, 10, -4 }, { 28248, 10, -4 }, { 44267, 10, -4 }, { 32503, 10, -4 }, { 34181, 10, -4 }, { 47765, 10, -4 }, { 35879, 10, -4 }, { 2838, 10, -3 }, { 41679, 10, -4 }, { 2618, 10, -3 }, { -38711, 10, -4 }, { -31839, 10, -4 }, { -4909, 10, -3 }, { -50209, 10, -4 }, { -47794, 10, -4 }, { -58298, 10, -4 }, { 5986, 10, -4 } }, y { { -16198, 10, -4 }, { -23291, 10, -4 }, { 603, 10, -4 }, { 9006, 10, -4 }, { 5897, 10, -4 }, { 5172, 10, -4 }, { -2067, 10, -4 }, { 2979, 10, -4 }, { 15024, 10, -4 }, { 8845, 10, -4 }, { -8628, 10, -4 }, { 3371, 10, -4 }, { -14168, 10, -4 }, { 18202, 10, -4 }, { -4748, 10, -4 }, { 19629, 10, -4 }, { 8313, 10, -4 }, { 15919, 10, -4 }, { 4077, 10, -4 }, { -12769, 10, -4 }, { -1145, 10, -4 }, { 13497, 10, -4 }, { 197, 10, -4 }, { -3104, 10, -4 }, { 2138, 10, -4 }, { 13321, 10, -4 }, { 13294, 10, -4 }, { 25613, 10, -4 }, { 2395, 10, -4 }, { 7167, 10, -4 }, { 19241, 10, -4 }, { -15881, 10, -4 }, { -1015, 10, -3 }, { -11091, 10, -4 }, { 20195, 10, -4 }, { 24474, 10, -4 }, { 21463, 10, -4 }, { -3811, 10, -4 }, { -15367, 10, -4 }, { -1338, 10, -4 }, { -25666, 10, -4 } }, z { { -13941, 10, -4 }, { 7553, 10, -4 }, { 3159, 10, -4 }, { -3737, 10, -4 }, { -1762, 10, -4 }, { -3307, 10, -4 }, { 1692, 10, -4 }, { 18315, 10, -4 }, { 969, 10, -3 }, { -1416, 10, -3 }, { 2791, 10, -4 }, { -4586, 10, -4 }, { -564, 10, -4 }, { -1565, 10, -4 }, { 423, 10, -4 }, { -1513, 10, -4 }, { -14585, 10, -4 }, { -1381, 10, -4 }, { -14225, 10, -4 }, { -545, 10, -4 }, { 12576, 10, -4 }, { 2062, 10, -3 }, { 23195, 10, -4 }, { 23155, 10, -4 }, { -15475, 10, -4 }, { 19053, 10, -4 }, { 11698, 10, -4 }, { 7083, 10, -4 }, { -22518, 10, -4 }, { -12229, 10, -4 }, { -17392, 10, -4 }, { -4969, 10, -4 }, { 458, 10, -3 }, { 12291, 10, -4 }, { 9191, 10, -4 }, { -6607, 10, -4 }, { -5104, 10, -4 }, { 11272, 10, -4 }, { -1955, 10, -4 }, { -4306, 10, -4 }, { -16141, 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 "012D706200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 472281, 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 { 41526, 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 { "10219947 1 18040718060571744797", "10922049 32 18409169934593885423", "11132069 177 17894905239607073581", "12932764 1 17560221580072506669", "13705890 14 15913326922412180636", "14415576 193 18334296422694916133", "14965852 173 9511451222317014965", "14993402 34 18335712671213024564", "15375462 478 11314306157134969583", "15775835 57 18411980290894174444", "16945 1 18118970432217527370", "17834072 14 11746929893709838135", "18186145 218 17917436448905040536", "187816 3 17560809852762812488", "200 152 14117531934597425044", "20233049 118 17774429491324831377", "20645477 70 18341896242692190774", "21501502 16 18193555567343723241", "21524375 3 18410571807613594590", "22713019 99 17846513516944764534", "23402539 116 18336256894803099701", "23402655 69 18340764858723871893", "23526113 38 17274824722151640266", "23557571 272 17095801015363117437", "23559900 14 18123744266723890059", "265663 24 17676481765622599617", "276578 36 18334851727785742666", "3060560 45 17989484112930977796", "31174 14 13840251629196176052", "3286 77 18341609270568589692", "366044 4 18261111906679622370", "4047638 21 18060420248153159744", "449060 62 18260269629143558580", "474 4 17894357674205466109", "4990 188 17917999373088437476", "5104073 3 18335981978700360569", "58051976 378 18409444813228693383", "633830 44 18410573976561601549", "69090 78 17989201598777779662", "7364860 26 18195524788068368487", "81539 233 18186799162484765855", "9999458 23 17458347416521951946" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29695, 10, -2 }, { 791, 10, -2 }, { 176, 10, -2 }, { 122, 10, -2 }, { 648, 10, -2 }, { 51, 10, -2 }, { 16, 10, -2 }, { -279, 10, -2 }, { -107, 10, -2 }, { -21, 10, -2 }, { 2, 10, -2 }, { -8, 10, -1 }, { -6, 10, -2 }, { 7, 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 { 5632, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1853, 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, 45, 54, 33, 64, 67, 42, 15, 53, 32, 65, 69, 12, 39, 49, 19, 35, 61, 70, 22, 9, 44, 51, 43, 57, 37, 40, 8, 58, 66, 41, 52, 47, 29, 2, 56, 62, 10, 46, 55, 36, 3, 68, 59, 50, 20, 11, 5, 60, 18, 27, 48, 38, 25, 31, 4, 14, 30, 21, 24, 17, 13, 23, 34, 6, 28, 63, 7, 26, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "13 0.66", "2 -0.57", "3 0.06", "41 0.5" } }, { 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 { 6, 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 acceptor", "1 8 hydrophobe", "3 1 2 13 anion", "3 12 14 15 hydrophobe", "3 3 4 5 hydrophobe", "3 6 7 12 hydrophobe", "4 5 9 10 11 hydrophobe" } } }, count { heavy-atom 15, 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 1 } } }