PC-Compounds ::= { { id { id cid 65402114 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 10, 36, 10, 4, 6, 8, 10, 5, 15, 16, 7, 11, 17, 7, 18, 19, 20, 21, 9, 22, 23, 12, 13, 24, 25, 26, 27, 14, 28, 29, 30, 31, 32, 33, 34, 35 }, 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 } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 8, below 10, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 11, below 17, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 13, below 24, 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 }, conformers { { x { { -3654, 10, -4 }, { -7682, 10, -4 }, { -515, 10, -3 }, { -8577, 10, -4 }, { -23723, 10, -4 }, { -16051, 10, -4 }, { -25819, 10, -4 }, { 8916, 10, -4 }, { 19327, 10, -4 }, { -5682, 10, -4 }, { -28923, 10, -4 }, { 31124, 10, -4 }, { 24018, 10, -4 }, { 41877, 10, -4 }, { -5686, 10, -4 }, { -3976, 10, -4 }, { -28738, 10, -4 }, { -12077, 10, -4 }, { -21538, 10, -4 }, { -36165, 10, -4 }, { -23312, 10, -4 }, { 8396, 10, -4 }, { 12458, 10, -4 }, { 15411, 10, -4 }, { -26895, 10, -4 }, { -39743, 10, -4 }, { -24221, 10, -4 }, { 27328, 10, -4 }, { 35721, 10, -4 }, { 27729, 10, -4 }, { 32052, 10, -4 }, { 16059, 10, -4 }, { 47538, 10, -4 }, { 49031, 10, -4 }, { 37547, 10, -4 }, { -3958, 10, -4 } }, y { { 26723, 10, -4 }, { 17825, 10, -4 }, { 3241, 10, -4 }, { -8198, 10, -4 }, { -9715, 10, -4 }, { 277, 10, -3 }, { -8227, 10, -4 }, { 1796, 10, -4 }, { -3122, 10, -4 }, { 1646, 10, -3 }, { -22894, 10, -4 }, { -9517, 10, -4 }, { 8205, 10, -4 }, { -15346, 10, -4 }, { -6472, 10, -4 }, { -17617, 10, -4 }, { -1461, 10, -4 }, { 623, 10, -4 }, { 12234, 10, -4 }, { -5686, 10, -4 }, { -17541, 10, -4 }, { -573, 10, -3 }, { 1094, 10, -3 }, { -11064, 10, -4 }, { -23674, 10, -4 }, { -23678, 10, -4 }, { -31458, 10, -4 }, { -17629, 10, -4 }, { -2144, 10, -4 }, { 16733, 10, -4 }, { 4943, 10, -4 }, { 11679, 10, -4 }, { -7527, 10, -4 }, { -21114, 10, -4 }, { -22056, 10, -4 }, { 35419, 10, -4 } }, z { { -5272, 10, -4 }, { 15324, 10, -4 }, { -3893, 10, -4 }, { 579, 10, -3 }, { 4431, 10, -4 }, { -148, 10, -2 }, { -10594, 10, -4 }, { -9648, 10, -4 }, { 598, 10, -4 }, { 3346, 10, -4 }, { 9909, 10, -4 }, { -702, 10, -3 }, { 9782, 10, -4 }, { 2047, 10, -4 }, { 16209, 10, -4 }, { 2513, 10, -4 }, { 9647, 10, -4 }, { -24781, 10, -4 }, { -15567, 10, -4 }, { -13105, 10, -4 }, { -15823, 10, -4 }, { -17645, 10, -4 }, { -14568, 10, -4 }, { 7001, 10, -4 }, { 2064, 10, -3 }, { 843, 10, -3 }, { 4959, 10, -4 }, { -13361, 10, -4 }, { -13717, 10, -4 }, { 4002, 10, -4 }, { 16448, 10, -4 }, { 16368, 10, -4 }, { 7185, 10, -4 }, { -3909, 10, -4 }, { 9531, 10, -4 }, { -745, 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 "03E5F50200000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 339727, 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 { 30503, 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 { "12423570 1 9595437567832746101", "12532896 13 17834960763076769445", "13024252 1 13335035858327333901", "13296908 3 18336824290021363318", "14128692 85 17677339436211020327", "14817 1 12750666460603686925", "16945 1 17241028951612616823", "19010151 120 17131252641137847631", "20361792 2 18343021137592315575", "20645477 70 17757266355814178779", "20653085 51 16226048855579404949", "20711983 138 18411136930825969867", "20711985 344 18266164050666082681", "20871998 22 18263647436148578635", "21061003 4 18341896341602895947", "21296965 67 18410295856202456787", "21501502 16 18272374144428014736", "21524375 3 17335623011962751120", "23526113 38 18119222155881769837", "23557571 272 17459175451382018733", "23559900 14 18261098665817655690", "2748010 2 18339348755859988180", "298252 57 16300054707292265853", "305870 269 10951781746019065404", "81228 2 18340488846376018265" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27637, 10, -2 }, { 526, 10, -2 }, { 222, 10, -2 }, { 13, 10, -1 }, { 433, 10, -2 }, { 67, 10, -2 }, { -3, 10, -2 }, { -422, 10, -2 }, { 15, 10, -2 }, { -69, 10, -2 }, { 56, 10, -2 }, { -47, 10, -2 }, { 16, 10, -2 }, { 58, 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 { 547914, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1671, 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 { 3, 67, 89, 66, 2, 40, 53, 68, 85, 23, 79, 80, 87, 73, 48, 54, 49, 77, 43, 47, 6, 37, 75, 24, 51, 64, 14, 33, 52, 13, 61, 28, 72, 50, 65, 78, 44, 69, 83, 84, 58, 1, 27, 81, 32, 70, 74, 82, 15, 86, 7, 56, 63, 36, 76, 39, 55, 9, 59, 10, 60, 25, 57, 42, 71, 11, 88, 29, 46, 5, 35, 17, 31, 8, 45, 20, 62, 21, 38, 19, 26, 18, 22, 16, 12, 4, 30, 34, 41 } } } } }, 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", "10 0.66", "2 -0.57", "3 0.06", "36 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 { 5, 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 1 acceptor", "1 13 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "3 1 2 10 anion", "5 3 4 5 6 7 rings" } } }, count { heavy-atom 14, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }