PC-Compounds ::= { { id { id cid 56283344 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 19, 42, 18, 7, 9, 11, 6, 7, 8, 18, 29, 8, 9, 10, 24, 25, 26, 12, 27, 16, 28, 16, 22, 15, 18, 19, 15, 17, 20, 30, 31, 23, 32, 33, 21, 21, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { -22716, 10, -4 }, { -10837, 10, -4 }, { 34974, 10, -4 }, { 2212, 10, -3 }, { -7524, 10, -4 }, { 1673, 10, -3 }, { 33102, 10, -4 }, { 4202, 10, -4 }, { 2446, 10, -3 }, { 42919, 10, -4 }, { 45767, 10, -4 }, { 53478, 10, -4 }, { -26111, 10, -4 }, { -44954, 10, -4 }, { -33632, 10, -4 }, { 54984, 10, -4 }, { -52998, 10, -4 }, { -14097, 10, -4 }, { -29914, 10, -4 }, { -48756, 10, -4 }, { -41237, 10, -4 }, { 64124, 10, -4 }, { -64085, 10, -4 }, { 4409, 10, -4 }, { 2972, 10, -4 }, { 23441, 10, -4 }, { 41689, 10, -4 }, { 4634, 10, -3 }, { -10366, 10, -4 }, { -31097, 10, -4 }, { 63529, 10, -4 }, { -57409, 10, -4 }, { -46469, 10, -4 }, { -57569, 10, -4 }, { -44323, 10, -4 }, { 64638, 10, -4 }, { 6222, 10, -3 }, { 7391, 10, -3 }, { -71054, 10, -4 }, { -69753, 10, -4 }, { -59971, 10, -4 }, { -26865, 10, -4 } }, y { { -27309, 10, -4 }, { -16822, 10, -4 }, { -4728, 10, -4 }, { 13561, 10, -4 }, { 6017, 10, -4 }, { 4121, 10, -4 }, { 8082, 10, -4 }, { 6823, 10, -4 }, { -7244, 10, -4 }, { 12954, 10, -4 }, { -12825, 10, -4 }, { 5226, 10, -4 }, { -5023, 10, -4 }, { 7759, 10, -4 }, { 6724, 10, -4 }, { -819, 10, -3 }, { 20317, 10, -4 }, { -592, 10, -3 }, { -15735, 10, -4 }, { -2955, 10, -4 }, { -14702, 10, -4 }, { 9765, 10, -4 }, { 20104, 10, -4 }, { 16941, 10, -4 }, { -154, 10, -4 }, { -16602, 10, -4 }, { 22921, 10, -4 }, { -22665, 10, -4 }, { 14545, 10, -4 }, { 15101, 10, -4 }, { -14227, 10, -4 }, { 21942, 10, -4 }, { 28954, 10, -4 }, { -228, 10, -3 }, { -22972, 10, -4 }, { 3093, 10, -4 }, { 1989, 10, -3 }, { 9833, 10, -4 }, { 11842, 10, -4 }, { 29462, 10, -4 }, { 18941, 10, -4 }, { -33569, 10, -4 } }, z { { 6901, 10, -4 }, { -14615, 10, -4 }, { -5578, 10, -4 }, { -5289, 10, -4 }, { -12399, 10, -4 }, { -13657, 10, -4 }, { -498, 10, -4 }, { -20872, 10, -4 }, { -14014, 10, -4 }, { 8626, 10, -4 }, { -2224, 10, -4 }, { 11996, 10, -4 }, { -1299, 10, -4 }, { 6779, 10, -4 }, { -1302, 10, -4 }, { 6371, 10, -4 }, { 6769, 10, -4 }, { -9991, 10, -4 }, { 6785, 10, -4 }, { 14862, 10, -4 }, { 14865, 10, -4 }, { 2151, 10, -3 }, { -3725, 10, -4 }, { -25063, 10, -4 }, { -29236, 10, -4 }, { -19343, 10, -4 }, { 12731, 10, -4 }, { -6715, 10, -4 }, { -7692, 10, -4 }, { -7746, 10, -4 }, { 9212, 10, -4 }, { 16683, 10, -4 }, { 4993, 10, -4 }, { 21186, 10, -4 }, { 21205, 10, -4 }, { 3018, 10, -3 }, { 25232, 10, -4 }, { 16591, 10, -4 }, { -1956, 10, -4 }, { -3421, 10, -4 }, { -13808, 10, -4 }, { 13082, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035AD0D00000000C" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 480906, 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 { 40711, 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 { "10319688 77 17266646714069617775", "10319926 262 18261405437714273291", "10498660 4 12031799041071881770", "10591671 39 13830122931795939205", "10928967 22 15574704846164796056", "11370993 144 18342733014507370878", "12107183 9 17603873260952576021", "12422481 6 17894913983991735211", "12523318 42 18341055232725562115", "12553582 1 16081084904841070588", "12596602 18 18333453165985476016", "12633257 1 17531256066718855719", "12670546 177 9223238433481315366", "13103583 49 17748827435943910752", "13583140 156 17703225229953054075", "13673619 4 11746941984195770165", "13675066 3 18412553110413481791", "13941219 33 17240474780319114976", "14251732 14 11383824966351040989", "14251758 9 17821729403757569717", "14251764 30 13262692443164708865", "14420673 8 17822861861679150851", "14528608 73 12607404381986960338", "14767858 380 13686285860681318805", "14951699 99 18343025531787568464", "15003188 100 10951754301616192834", "15188451 53 18115026432796479355", "15238133 3 18337121093889509964", "15348495 7 18336265729651113016", "15537594 2 16515684425008744874", "16994733 274 16486701247841852545", "17780758 139 18040710385375710977", "1813 80 16081094783166027942", "193927 3 14418127414024809900", "20157964 124 17131552739245845101", "20554085 129 18338787911374543673", "21033648 29 18130517374457161741", "21315763 191 15213306321965525065", "21403212 168 17531241713618673201", "21859007 373 18116988888984635069", "221357 26 8718825392564780046", "22950370 63 14562540578241540197", "23503953 91 18187650223223584460", "235170 7 8214151754465004882", "23522609 53 15503810423823176685", "23559900 14 18123217656725929943", "255183 451 10229737979915422705", "2767999 5 15626219104862142280", "2838139 119 14549023169568478922", "3117164 225 18334860536436885341", "312425 54 18259979371248878594", "351380 3 16008748013485685896", "3737641 26 16951112968691535186", "4259306 186 14056715755730951072", "445580 182 18260543437424304545", "465052 167 14490484066345551128", "5104073 3 17677344916906041353", "5207 217 14548726301592483733", "53794403 172 12965973862795370442", "5385378 56 17971481698350812329", "54039377 194 14924220474944955048", "57724786 102 16199888218844247738", "5924683 9 18270681008153862527", "7970288 3 15719389564073427736", "8217 86 10015567408026808917", "9981440 41 18340498751461828555" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44665, 10, -2 }, { 161, 10, -1 }, { 201, 10, -2 }, { 179, 10, -2 }, { 365, 10, -2 }, { 4, 10, -1 }, { 6, 10, -2 }, { -584, 10, -2 }, { -915, 10, -2 }, { -216, 10, -2 }, { -36, 10, -2 }, { 96, 10, -2 }, { -4, 10, -2 }, { 155, 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 { 96759, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2457, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 12, 58, 31, 7, 74, 41, 73, 53, 66, 38, 64, 22, 37, 28, 40, 69, 42, 3, 27, 17, 72, 44, 50, 43, 29, 8, 23, 56, 45, 60, 68, 57, 25, 65, 34, 32, 33, 11, 39, 61, 67, 13, 16, 20, 62, 52, 26, 54, 30, 48, 35, 2, 49, 70, 55, 59, 10, 5, 21, 47, 63, 1, 9, 6, 46, 18, 71, 24, 36, 4, 14, 15, 51, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.53", "10 -0.11", "11 -0.18", "12 -0.14", "13 0.09", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.14", "18 0.54", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.14", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 0.33", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "4 -0.57", "42 0.45", "5 -0.73", "6 0.05", "7 0.14", "8 0.48", "9 -0.3" } }, { 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 { "8", "1 1 donor", "1 2 acceptor", "1 23 hydrophobe", "1 5 donor", "3 3 4 7 cation", "5 3 4 6 7 9 rings", "6 13 14 15 19 20 21 rings", "6 3 7 10 11 12 16 rings" } } }, count { heavy-atom 23, 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 7 } } }