PC-Compounds ::= { { id { id cid 60167903 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { n, n, n, n, n, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 9, 10, 12, 11, 13, 42, 13, 18, 15, 22, 18, 23, 7, 8, 11, 31, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 40, 41, 14, 15, 16, 17, 43, 44, 23, 24, 22, 45, 19, 21, 25, 21, 27, 28, 46, 26, 47, 48, 49, 50, 51, 29, 52, 30, 59, 53, 54, 55, 56, 57, 58, 30, 60, 61 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -3683, 10, -3 }, { 7392, 10, -4 }, { 22115, 10, -4 }, { -64071, 10, -4 }, { 40818, 10, -4 }, { -1036, 10, -3 }, { -19376, 10, -4 }, { -19036, 10, -4 }, { -29285, 10, -4 }, { -28894, 10, -4 }, { -822, 10, -4 }, { -49335, 10, -4 }, { 18661, 10, -4 }, { -59254, 10, -4 }, { -52219, 10, -4 }, { 25686, 10, -4 }, { -71577, 10, -4 }, { 33135, 10, -4 }, { 37126, 10, -4 }, { 22933, 10, -4 }, { 32356, 10, -4 }, { -73466, 10, -4 }, { 36789, 10, -4 }, { 21854, 10, -4 }, { 45909, 10, -4 }, { 36371, 10, -4 }, { 9364, 10, -4 }, { 28934, 10, -4 }, { 49924, 10, -4 }, { 45156, 10, -4 }, { -4553, 10, -4 }, { -13473, 10, -4 }, { -24949, 10, -4 }, { -24615, 10, -4 }, { -12697, 10, -4 }, { -23891, 10, -4 }, { -36022, 10, -4 }, { -23472, 10, -4 }, { -35214, 10, -4 }, { 5322, 10, -4 }, { -6542, 10, -4 }, { 3643, 10, -4 }, { -57608, 10, -4 }, { -44974, 10, -4 }, { -79467, 10, -4 }, { 20584, 10, -4 }, { -82902, 10, -4 }, { 43027, 10, -4 }, { 12105, 10, -4 }, { 21501, 10, -4 }, { 29087, 10, -4 }, { 49724, 10, -4 }, { 10282, 10, -4 }, { 2396, 10, -4 }, { 4858, 10, -4 }, { 3069, 10, -3 }, { 38493, 10, -4 }, { 22171, 10, -4 }, { 32807, 10, -4 }, { 56763, 10, -4 }, { 48284, 10, -4 } }, y { { -248, 10, -3 }, { -28551, 10, -4 }, { -1032, 10, -3 }, { 12528, 10, -4 }, { -11095, 10, -4 }, { -12358, 10, -4 }, { -19427, 10, -4 }, { -5294, 10, -4 }, { -9736, 10, -4 }, { 4384, 10, -4 }, { -22267, 10, -4 }, { 2949, 10, -4 }, { -22663, 10, -4 }, { 4247, 10, -4 }, { 7202, 10, -4 }, { -2976, 10, -3 }, { 968, 10, -3 }, { -5208, 10, -4 }, { 7955, 10, -4 }, { 18419, 10, -4 }, { 1936, 10, -3 }, { 1363, 10, -3 }, { -23414, 10, -4 }, { -43361, 10, -4 }, { 9194, 10, -4 }, { 32005, 10, -4 }, { 25054, 10, -4 }, { 24241, 10, -4 }, { 2184, 10, -3 }, { 33246, 10, -4 }, { -47, 10, -2 }, { -24074, 10, -4 }, { -27479, 10, -4 }, { -12739, 10, -4 }, { 206, 10, -4 }, { -2627, 10, -4 }, { -15581, 10, -4 }, { 12741, 10, -4 }, { 8623, 10, -4 }, { -17353, 10, -4 }, { -30046, 10, -4 }, { -3689, 10, -3 }, { 964, 10, -4 }, { 6661, 10, -4 }, { 10759, 10, -4 }, { 7987, 10, -4 }, { 17919, 10, -4 }, { -28094, 10, -4 }, { -43145, 10, -4 }, { -50361, 10, -4 }, { -47358, 10, -4 }, { 409, 10, -4 }, { 35873, 10, -4 }, { 23391, 10, -4 }, { 20832, 10, -4 }, { 35024, 10, -4 }, { 19433, 10, -4 }, { 2258, 10, -3 }, { 41047, 10, -4 }, { 22807, 10, -4 }, { 43091, 10, -4 } }, z { { -3577, 10, -4 }, { -6542, 10, -4 }, { -5178, 10, -4 }, { 16213, 10, -4 }, { 9999, 10, -4 }, { -9917, 10, -4 }, { 25, 10, -3 }, { -20384, 10, -4 }, { 6697, 10, -4 }, { -13861, 10, -4 }, { -16547, 10, -4 }, { -388, 10, -4 }, { -963, 10, -4 }, { -10047, 10, -4 }, { 1248, 10, -3 }, { 8561, 10, -4 }, { -659, 10, -3 }, { 635, 10, -4 }, { -3616, 10, -4 }, { 14415, 10, -4 }, { 2843, 10, -4 }, { 6555, 10, -4 }, { 13747, 10, -4 }, { 13168, 10, -4 }, { -1438, 10, -3 }, { -146, 10, -3 }, { 11463, 10, -4 }, { 27335, 10, -4 }, { -18685, 10, -4 }, { -12225, 10, -4 }, { -46, 10, -2 }, { 8228, 10, -4 }, { -4717, 10, -4 }, { -26214, 10, -4 }, { -2744, 10, -3 }, { 13083, 10, -4 }, { 13087, 10, -4 }, { -9255, 10, -4 }, { -21749, 10, -4 }, { -24189, 10, -4 }, { -2175, 10, -3 }, { -2173, 10, -4 }, { -20275, 10, -4 }, { 20543, 10, -4 }, { -13945, 10, -4 }, { 16767, 10, -4 }, { 9763, 10, -4 }, { 21297, 10, -4 }, { 18149, 10, -4 }, { 4754, 10, -4 }, { 20363, 10, -4 }, { -19532, 10, -4 }, { 10031, 10, -4 }, { 19751, 10, -4 }, { 2409, 10, -4 }, { 26576, 10, -4 }, { 29693, 10, -4 }, { 35793, 10, -4 }, { 3394, 10, -4 }, { -27066, 10, -4 }, { -15579, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "039616DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1056528, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50888, 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 { "10165383 225 18113907078509181326", "10483366 6 18058190366459764550", "10674148 151 17917443029707821476", "10675989 125 18341896333330141856", "11505856 67 17541958918835477758", "11578080 2 18041577921809842723", "11828532 37 14836107884885038623", "11966995 178 17846508007050830369", "1200032 147 17822579421125972228", "12655364 74 15224603000920184196", "12788726 201 17774452602607642273", "13878862 14 18263903489678069093", "13944108 23 18198915724925932629", "14114211 68 18188793703006492118", "14114211 80 18268441293923876700", "14251740 57 12613021765244761272", "14251764 75 18337959016054545773", "15001296 14 17846489374965749081", "151778 21 18334007324409620430", "15183329 4 17989490715119092553", "15238133 3 18272366490801392650", "15274700 259 18050842219026526289", "15348495 7 18040722433587275019", "16992828 155 14532379157516302256", "19319366 153 18409728474106419694", "1979834 28 17603874407133370461", "20465049 17 18340499923608137654", "20567600 234 18408605851676375023", "21133410 62 18267321974276041283", "21344244 78 18052235329078101770", "21927370 108 17829037720700183746", "22122407 14 18272379629359552921", "23559900 14 17241059699458270367", "23845131 108 18115026419284252314", "3178227 256 18113616756079396154", "38570 142 18338814397989056094", "394071 54 17822015324115492573", "397830 11 18041574598238313595", "4058900 60 18335717060284446730", "513532 50 16773792610955609960", "5252454 2 18338227284212023740", "57527295 17 18126005117104170542", "57527573 199 17841690092958233464", "57724786 102 18408887334361993926", "5951187 136 17131544042069160320", "6703917 75 17535767513868771646", "9849439 229 18122893481089351408" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59248, 10, -2 }, { 1565, 10, -2 }, { 441, 10, -2 }, { 198, 10, -2 }, { 3102, 10, -2 }, { 215, 10, -2 }, { 29, 10, -2 }, { -1145, 10, -2 }, { 32, 10, -2 }, { -728, 10, -2 }, { 116, 10, -2 }, { -94, 10, -2 }, { -69, 10, -2 }, { -218, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1270297, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3193, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 82, 55, 80, 17, 2, 38, 63, 15, 66, 34, 41, 64, 48, 25, 62, 71, 6, 39, 3, 29, 18, 7, 77, 76, 8, 28, 47, 52, 75, 32, 20, 45, 43, 61, 67, 74, 26, 14, 59, 57, 49, 73, 22, 46, 40, 31, 69, 83, 79, 11, 12, 42, 51, 16, 9, 27, 65, 53, 10, 70, 23, 24, 68, 35, 4, 30, 5, 60, 78, 81, 21, 50, 58, 13, 56, 37, 72, 44, 36, 54, 19, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "34", "1 -0.84", "10 0.37", "11 0.37", "12 0.1", "13 0.41", "14 -0.15", "15 0.16", "16 -0.14", "17 -0.15", "18 0.62", "2 -0.87", "20 0.14", "21 -0.14", "22 0.16", "23 0.16", "24 0.14", "25 -0.15", "26 -0.15", "29 -0.15", "3 -0.62", "30 -0.15", "4 -0.62", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "47 0.15", "48 0.15", "5 -0.62", "52 0.15", "59 0.15", "60 0.15", "61 0.15", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 cation", "1 2 donor", "1 4 acceptor", "3 2 3 13 cation", "3 20 27 28 hydrophobe", "3 3 5 18 cation", "6 1 6 7 8 9 10 rings", "6 19 21 25 26 29 30 rings", "6 3 5 13 16 18 23 rings", "6 4 12 14 15 17 22 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }