PC-Compounds ::= { { id { id cid 59901036 }, 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 }, element { o, o, o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 26, 27, 27 }, aid2 { 14, 23, 15, 24, 28, 44, 28, 7, 9, 8, 10, 8, 11, 13, 10, 14, 15, 12, 29, 16, 17, 16, 30, 18, 19, 31, 22, 32, 20, 33, 21, 34, 23, 35, 24, 36, 25, 37, 38, 39, 26, 27, 40, 41, 42, 28, 43 }, order { single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 17, ltop 12, lbottom 32, right 22, rtop 37, rbottom 25, parity opposite, type planar }, planar { left 25, ltop 22, lbottom 26, right 27, rtop 43, rbottom 28, parity opposite, 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 }, conformers { { x { { 46174, 10, -4 }, { 42421, 10, -4 }, { -90172, 10, -4 }, { -88356, 10, -4 }, { 14125, 10, -4 }, { 18149, 10, -4 }, { 3697, 10, -4 }, { 5735, 10, -4 }, { 26462, 10, -4 }, { 28445, 10, -4 }, { -9303, 10, -4 }, { -2028, 10, -3 }, { -5304, 10, -4 }, { 37082, 10, -4 }, { 41395, 10, -4 }, { -18272, 10, -4 }, { -33745, 10, -4 }, { 40277, 10, -4 }, { 53389, 10, -4 }, { 52092, 10, -4 }, { 62361, 10, -4 }, { -45089, 10, -4 }, { 55274, 10, -4 }, { 5521, 10, -3 }, { -58865, 10, -4 }, { -60839, 10, -4 }, { -68808, 10, -4 }, { -83255, 10, -4 }, { -10822, 10, -4 }, { -386, 10, -3 }, { -26378, 10, -4 }, { -34349, 10, -4 }, { 34811, 10, -4 }, { 55603, 10, -4 }, { 57602, 10, -4 }, { 72722, 10, -4 }, { -44309, 10, -4 }, { 63259, 10, -4 }, { 57635, 10, -4 }, { -56615, 10, -4 }, { -71304, 10, -4 }, { -55967, 10, -4 }, { -6649, 10, -3 }, { -99865, 10, -4 } }, y { { 15628, 10, -4 }, { -25273, 10, -4 }, { -12962, 10, -4 }, { 941, 10, -3 }, { 11998, 10, -4 }, { -15485, 10, -4 }, { 3525, 10, -4 }, { -10391, 10, -4 }, { 6704, 10, -4 }, { -6842, 10, -4 }, { 8448, 10, -4 }, { -123, 10, -4 }, { -1887, 10, -3 }, { 16408, 10, -4 }, { -13068, 10, -4 }, { -13841, 10, -4 }, { 5284, 10, -4 }, { 26647, 10, -4 }, { -9403, 10, -4 }, { 32534, 10, -4 }, { -2004, 10, -3 }, { -1412, 10, -4 }, { 25475, 10, -4 }, { -29446, 10, -4 }, { 362, 10, -3 }, { 17703, 10, -4 }, { -472, 10, -3 }, { -1505, 10, -4 }, { 19235, 10, -4 }, { -29655, 10, -4 }, { -21033, 10, -4 }, { 15577, 10, -4 }, { 2954, 10, -3 }, { -422, 10, -4 }, { 40875, 10, -4 }, { -20792, 10, -4 }, { -11599, 10, -4 }, { 26165, 10, -4 }, { -39124, 10, -4 }, { 24906, 10, -4 }, { 20385, 10, -4 }, { 19069, 10, -4 }, { -14894, 10, -4 }, { -1145, 10, -3 } }, z { { 9137, 10, -4 }, { 4196, 10, -4 }, { -849, 10, -4 }, { -4732, 10, -4 }, { 429, 10, -4 }, { -279, 10, -4 }, { 934, 10, -4 }, { 576, 10, -4 }, { -424, 10, -4 }, { -773, 10, -4 }, { 1822, 10, -4 }, { 2359, 10, -4 }, { 112, 10, -3 }, { -934, 10, -4 }, { -1693, 10, -4 }, { 2007, 10, -4 }, { 3289, 10, -4 }, { -9546, 10, -4 }, { -7342, 10, -4 }, { -4441, 10, -4 }, { -4762, 10, -4 }, { 87, 10, -4 }, { 6929, 10, -4 }, { 2283, 10, -4 }, { 739, 10, -4 }, { 5736, 10, -4 }, { -2919, 10, -4 }, { -2947, 10, -4 }, { 2082, 10, -4 }, { 904, 10, -4 }, { 2633, 10, -4 }, { 6731, 10, -4 }, { -18411, 10, -4 }, { -12915, 10, -4 }, { -8537, 10, -4 }, { -7728, 10, -4 }, { -3659, 10, -4 }, { 1417, 10, -3 }, { 6422, 10, -4 }, { -1353, 10, -4 }, { 7288, 10, -4 }, { 15458, 10, -4 }, { -6037, 10, -4 }, { -853, 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 "0392046C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 701659, 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 { 61006, 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 { "10 15 17749388221719553337", "10050765 1 18338236092963892995", "10299344 5 18131070438134235415", "10411042 1 18121780527021384890", "10595046 47 18342176657755977857", "10816530 90 17023476347274011940", "11719270 70 17846778481951775055", "12166972 35 18413109433227493385", "12236239 1 18131070429243581481", "12403259 415 18040991808923499733", "12616971 3 17917419913249049525", "13533116 47 18343582945469577328", "15183329 4 18059863857005059685", "15510794 2 18187649124893780579", "1577012 14 18059850710442547975", "15840311 113 18334859420489005597", "20028762 73 18202000975928147198", "20157964 124 18410293626871518696", "20554085 129 17845363527263347376", "20612939 158 18411704283162950696", "20771845 65 17775002329321733362", "21033648 29 17240756268423418399", "21267235 1 18341898446031499335", "21315763 28 18412545375831359635", "21344244 78 18130494246649149816", "21792934 111 18340195319631307161", "22149856 69 18343310254170583353", "22311459 1 18337392617590909074", "23081809 10 17989211439017502713", "23559900 14 18411136948944803490", "249057 25 17774450386477747001", "255183 451 18270408170783035310", "3004659 81 18341614793859511770", "335352 9 18410299090877430878", "3411729 13 18337106874180895784", "34797466 226 14764346071700546920", "350125 39 18337958874779463284", "3633792 109 18411420592009606241", "397830 11 17677627517401034769", "4073 2 18187649171289283307", "4093350 32 17561084701037359548", "4340502 62 16660356004670511961", "5104073 3 18336554883881604331", "9831232 110 17987808380001478919", "9962374 69 18412819171201615798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54279, 10, -2 }, { 2307, 10, -2 }, { 307, 10, -2 }, { 75, 10, -2 }, { 5226, 10, -2 }, { 72, 10, -2 }, { 1, 10, -2 }, { 57, 10, -2 }, { 238, 10, -2 }, { -761, 10, -2 }, { 3, 10, -2 }, { -37, 10, -2 }, { 17, 10, -2 }, { -21, 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 { 1209906, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2897, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 21, 4, 9, 11, 20, 15, 22, 12, 8, 2, 13, 14, 5, 7, 3, 18, 6, 19, 16, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.28", "10 0.36", "11 -0.15", "12 0.03", "13 -0.15", "14 0.09", "15 0.09", "16 -0.15", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.01", "24 -0.01", "25 -0.14", "26 0.14", "27 -0.14", "28 0.71", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "43 0.15", "44 0.5", "5 -0.62", "6 -0.62", "7 0.31", "8 0.31", "9 0.36" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 3 4 28 anion", "5 1 14 18 20 23 rings", "5 2 15 19 21 24 rings", "6 5 6 7 8 9 10 rings", "6 7 8 11 12 13 16 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }