PC-Compounds ::= { { id { id cid 25216048 }, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, element { o, c, 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, h, h, h, h, h, h, h, h, h, h, h, h }, isotope { { aid 39, value 2 }, { aid 40, value 2 }, { aid 48, value 2 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 21, 3, 5, 8, 9, 4, 22, 23, 6, 24, 25, 7, 10, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 44, 19, 20, 45, 46, 47, 21, 48, 49 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 34, right 12, rtop 38, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 42, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 44, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 21, rbottom 48, parity same, type planar } }, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -87049, 10, -4 }, { 4539, 10, -3 }, { 59342, 10, -4 }, { 58894, 10, -4 }, { 34322, 10, -4 }, { 49519, 10, -4 }, { 36405, 10, -4 }, { 42152, 10, -4 }, { 46711, 10, -4 }, { 21451, 10, -4 }, { 26366, 10, -4 }, { 9728, 10, -4 }, { -3573, 10, -4 }, { -4313, 10, -4 }, { -15117, 10, -4 }, { -28737, 10, -4 }, { -39448, 10, -4 }, { -5347, 10, -3 }, { -56362, 10, -4 }, { -63924, 10, -4 }, { -78288, 10, -4 }, { 63191, 10, -4 }, { 66582, 10, -4 }, { 68939, 10, -4 }, { 55618, 10, -4 }, { 54596, 10, -4 }, { 47547, 10, -4 }, { 50194, 10, -4 }, { 32955, 10, -4 }, { 40762, 10, -4 }, { 55615, 10, -4 }, { 47626, 10, -4 }, { 38175, 10, -4 }, { 21639, 10, -4 }, { 21281, 10, -4 }, { 19013, 10, -4 }, { 31505, 10, -4 }, { 9559, 10, -4 }, { 122, 10, -3 }, { 222, 10, -4 }, { -1424, 10, -3 }, { -14334, 10, -4 }, { -30332, 10, -4 }, { -37866, 10, -4 }, { -51566, 10, -4 }, { -52264, 10, -4 }, { -66776, 10, -4 }, { -62048, 10, -4 }, { -8106, 10, -3 } }, y { { -11229, 10, -4 }, { 8655, 10, -4 }, { 1864, 10, -4 }, { -12665, 10, -4 }, { -454, 10, -4 }, { -20544, 10, -4 }, { -13603, 10, -4 }, { 11948, 10, -4 }, { 21946, 10, -4 }, { 5929, 10, -4 }, { -23074, 10, -4 }, { 16, 10, -4 }, { 5793, 10, -4 }, { 19752, 10, -4 }, { -551, 10, -4 }, { 4247, 10, -4 }, { -3147, 10, -4 }, { 838, 10, -4 }, { 14585, 10, -4 }, { -6898, 10, -4 }, { -3407, 10, -4 }, { 2278, 10, -4 }, { 7311, 10, -4 }, { -17028, 10, -4 }, { -13439, 10, -4 }, { -22652, 10, -4 }, { -30225, 10, -4 }, { 17803, 10, -4 }, { 17853, 10, -4 }, { 2886, 10, -4 }, { 27493, 10, -4 }, { 20151, 10, -4 }, { 28611, 10, -4 }, { 15772, 10, -4 }, { -28892, 10, -4 }, { -1812, 10, -3 }, { -3017, 10, -3 }, { -9717, 10, -4 }, { 26731, 10, -4 }, { 1992, 10, -3 }, { 24074, 10, -4 }, { -10616, 10, -4 }, { 14133, 10, -4 }, { -13124, 10, -4 }, { 22216, 10, -4 }, { 15409, 10, -4 }, { 17601, 10, -4 }, { -16826, 10, -4 }, { 6398, 10, -4 } }, z { { -6425, 10, -4 }, { -3851, 10, -4 }, { -3136, 10, -4 }, { -752, 10, -3 }, { 1962, 10, -4 }, { 1505, 10, -4 }, { 4587, 10, -4 }, { -18606, 10, -4 }, { 3981, 10, -4 }, { 4189, 10, -4 }, { 10744, 10, -4 }, { 1367, 10, -4 }, { 3323, 10, -4 }, { 9079, 10, -4 }, { 328, 10, -4 }, { 1869, 10, -4 }, { -1532, 10, -4 }, { -339, 10, -4 }, { 5246, 10, -4 }, { -3873, 10, -4 }, { -2897, 10, -4 }, { 7151, 10, -4 }, { -933, 10, -3 }, { -7076, 10, -4 }, { -1795, 10, -3 }, { 11007, 10, -4 }, { -3267, 10, -4 }, { -23208, 10, -4 }, { -1947, 10, -3 }, { -24601, 10, -4 }, { 781, 10, -4 }, { 14757, 10, -4 }, { 2342, 10, -4 }, { 8719, 10, -4 }, { 2993, 10, -4 }, { 17132, 10, -4 }, { 17344, 10, -4 }, { -3485, 10, -4 }, { 2678, 10, -4 }, { 19061, 10, -4 }, { 10221, 10, -4 }, { -3803, 10, -4 }, { 5931, 10, -4 }, { -5614, 10, -4 }, { -1006, 10, -4 }, { 15387, 10, -4 }, { 6031, 10, -4 }, { -7916, 10, -4 }, { 1093, 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 "0180C43000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 547033, 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 { 25373, 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 { "10299344 5 18342177761272383443", "10595046 47 18409731725059351593", "10693767 8 18122350082587457102", "11524674 6 15841549700525564007", "12166972 35 17988923401405032961", "12236239 1 18342460313558015209", "125118 31 8718556025628767863", "12516196 113 18131911563780573537", "12730499 353 17749115469789616938", "13533116 47 18336829706449747530", "13668630 136 18130791131224647951", "13685833 64 18060700602623259217", "13836976 161 18334019380831518542", "14178184 131 17843963874752721367", "14251764 18 18272654550337313065", "14251764 46 18186238441692977241", "14933364 13 18407760327039579133", "15183329 4 18334857195611361539", "15348495 7 13326556502374962431", "15475509 35 14764358076835447804", "15716309 27 18060418028462013951", "17134984 74 17967811665269874931", "17492 89 18124313796772917594", "17844677 252 18335987480337525893", "20157964 124 17967253113388772700", "20645477 70 18337391544091216866", "21150785 3 18342458175281486685", "21267235 1 18273217473619012818", "21315763 28 18341894078302726489", "21360443 126 17385728040688231595", "221357 26 17967812734568882356", "22956985 138 16985769501921243486", "23035841 295 17489870449571515431", "23081809 10 18413111637210068529", "23522609 53 18128002804577174065", "23559900 14 18187367661863039880", "29717793 49 18272939289114648380", "3004659 81 18335138666029568538", "335352 9 18261117362216931966", "3411729 13 16772369920324396224", "34797466 226 17060061487969574753", "351380 3 18131347505820392143", "4073 2 18187649175330952099", "4325135 7 18259703406504179247", "465052 167 17917712400616858846", "6327066 14 17534923063412066236" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4263, 10, -1 }, { 2161, 10, -2 }, { 199, 10, -2 }, { 99, 10, -2 }, { 4157, 10, -2 }, { 14, 10, -2 }, { -22, 10, -2 }, { 513, 10, -2 }, { -525, 10, -2 }, { -261, 10, -2 }, { 42, 10, -2 }, { -8, 10, -1 }, { -14, 10, -2 }, { -119, 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 { 85305, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2515, 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 "2012.02.08" }, value ivec { 1, 6, 17, 5, 11, 12, 8, 15, 2, 18, 19, 3, 14, 9, 10, 4, 7, 16, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 0.14", "20 -0.14", "21 0.5", "34 0.15", "38 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.06", "5 -0.14", "6 0.14", "7 -0.28" } }, { 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 { 58, 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 14 hydrophobe", "1 19 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 3, covalent-unit 1, tautomers 1 } } }