PC-Compound ::= { id { id cid 3032472 }, 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 }, element { s, n, n, n, n, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value 1 }, { aid 8, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 15, 15, 15 }, aid2 { 13, 15, 9, 12, 17, 12, 13, 12, 14, 13, 14, 7, 14, 8, 10, 11, 16, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, double, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 14, right 7, rtop -1, rbottom 8, parity any, 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 }, conformers { { x { { -2442, 10, -4 }, { 18041, 10, -4 }, { 7961, 10, -4 }, { -5242, 10, -4 }, { -15839, 10, -4 }, { -28339, 10, -4 }, { -33966, 10, -4 }, { -39061, 10, -4 }, { 31383, 10, -4 }, { 33584, 10, -4 }, { 41872, 10, -4 }, { 6652, 10, -4 }, { -356, 10, -3 }, { -1591, 10, -3 }, { 4865, 10, -4 }, { 32486, 10, -4 }, { 16942, 10, -4 }, { 43634, 10, -4 }, { 32469, 10, -4 }, { 26399, 10, -4 }, { 40293, 10, -4 }, { 51961, 10, -4 }, { 41413, 10, -4 }, { 14863, 10, -4 }, { 5712, 10, -4 }, { -143, 10, -3 } }, y { { 32277, 10, -4 }, { -13271, 10, -4 }, { 7803, 10, -4 }, { -12225, 10, -4 }, { 9199, 10, -4 }, { -10469, 10, -4 }, { -12157, 10, -4 }, { -13675, 10, -4 }, { -7419, 10, -4 }, { -2249, 10, -4 }, { -17852, 10, -4 }, { -5723, 10, -4 }, { 14515, 10, -4 }, { -4216, 10, -4 }, { 35461, 10, -4 }, { 9, 10, -2 }, { -23312, 10, -4 }, { 1965, 10, -4 }, { -10294, 10, -4 }, { 559, 10, -3 }, { -21472, 10, -4 }, { -13636, 10, -4 }, { -26526, 10, -4 }, { 31085, 10, -4 }, { 46255, 10, -4 }, { 31321, 10, -4 } }, z { { 5577, 10, -4 }, { 129, 10, -3 }, { 3325, 10, -4 }, { 3922, 10, -4 }, { 6047, 10, -4 }, { 6588, 10, -4 }, { -4463, 10, -4 }, { -14562, 10, -4 }, { 4, 10, -3 }, { -14148, 10, -4 }, { 376, 10, -3 }, { 288, 10, -3 }, { 491, 10, -3 }, { 5467, 10, -4 }, { -10633, 10, -4 }, { 7109, 10, -4 }, { 478, 10, -4 }, { -15227, 10, -4 }, { -21505, 10, -4 }, { -16749, 10, -4 }, { 13979, 10, -4 }, { 3179, 10, -4 }, { -2921, 10, -4 }, { -11299, 10, -4 }, { -12149, 10, -4 }, { -18558, 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 "002E459800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 299525, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30488, 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 { "12553582 1 18339938072633899090", "14508225 48 18338226081690070740", "16945 1 18193284219646656721", "17539 30 18195514913896331229", "18186145 218 16660373566828909426", "200 152 18261107444240763434", "20388580 30 18200305666921814447", "20645477 70 18051681442069910351", "20671657 53 18412821417278964423", "20711985 344 18191859037765384417", "21339142 126 18194968443673967145", "21339142 36 18339349773820023821", "21524375 3 17398119257333279472", "22112679 90 17985860144249709817", "23114952 82 18044645641061308165", "23402539 116 18340483379077848766", "23419403 2 17629727215516391705", "23526113 38 17823142391767876803", "23557571 272 18271528572635775390", "2748010 2 18412255147073399329", "3071541 158 18262516017325013021", "3071541 250 18267603466121676145", "57096353 35 18262534640698893150", "58734987 36 18410570729861789359", "7364860 26 18054230104973520033", "81228 2 18266753376045207112" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27768, 10, -2 }, { 602, 10, -2 }, { 339, 10, -2 }, { 109, 10, -2 }, { 251, 10, -2 }, { 453, 10, -2 }, { -4, 10, -1 }, { -589, 10, -2 }, { -156, 10, -2 }, { -116, 10, -2 }, { -49, 10, -2 }, { -16, 10, -2 }, { 1, 10, -1 }, { -97, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 543311, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1675, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 72, 79, 15, 85, 58, 111, 44, 73, 80, 48, 50, 75, 34, 99, 40, 69, 32, 37, 81, 121, 82, 12, 61, 115, 90, 76, 119, 86, 64, 83, 60, 92, 53, 109, 8, 25, 23, 107, 84, 113, 104, 33, 65, 39, 51, 63, 59, 87, 54, 67, 110, 28, 100, 117, 56, 27, 94, 36, 108, 62, 10, 103, 46, 49, 106, 97, 118, 29, 38, 18, 93, 16, 114, 7, 116, 96, 98, 42, 11, 71, 43, 77, 91, 105, 26, 45, 22, 41, 70, 2, 88, 21, 68, 120, 14, 102, 89, 9, 78, 30, 52, 20, 112, 31, 55, 35, 47, 57, 74, 5, 19, 66, 17, 95, 6, 101, 3, 4, 24, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "14", "1 -0.33", "12 0.72", "13 0.72", "14 0.8", "15 0.23", "17 0.4", "2 -0.87", "3 -0.62", "4 -0.62", "5 -0.62", "6 -0.5", "7 0.69", "8 -0.37", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 15 hydrophobe", "1 2 donor", "3 9 10 11 hydrophobe", "4 2 3 4 12 cation", "4 4 5 6 14 cation", "6 3 4 5 12 13 14 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } }