PC-Compound ::= { id { id cid 2754316 }, 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 }, element { p, o, 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 } }, bonds { aid1 { 1, 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21 }, aid2 { 3, 4, 5, 21, 6, 7, 8, 10, 9, 11, 12, 21, 13, 22, 15, 23, 16, 24, 17, 25, 18, 26, 14, 27, 14, 28, 29, 19, 30, 20, 31, 19, 32, 20, 33, 34, 35, 36 }, order { single, single, single, double, single, double, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { -132, 10, -3 }, { 42149, 10, -4 }, { 11439, 10, -4 }, { -3613, 10, -4 }, { -16043, 10, -4 }, { 2505, 10, -3 }, { 7185, 10, -4 }, { 128, 10, -3 }, { -2584, 10, -3 }, { -1027, 10, -3 }, { -17395, 10, -4 }, { 34407, 10, -4 }, { 16541, 10, -4 }, { 30152, 10, -4 }, { -491, 10, -4 }, { -37078, 10, -4 }, { -1204, 10, -3 }, { -28633, 10, -4 }, { -7151, 10, -4 }, { -38474, 10, -4 }, { 30143, 10, -4 }, { -3126, 10, -4 }, { 6457, 10, -4 }, { -25322, 10, -4 }, { -14166, 10, -4 }, { -9867, 10, -4 }, { 45078, 10, -4 }, { 13248, 10, -4 }, { 37436, 10, -4 }, { 3296, 10, -4 }, { -44744, 10, -4 }, { -1723, 10, -3 }, { -29724, 10, -4 }, { -8536, 10, -4 }, { -47223, 10, -4 }, { 22991, 10, -4 } }, y { { -778, 10, -4 }, { -2417, 10, -4 }, { 7541, 10, -4 }, { -17107, 10, -4 }, { 8897, 10, -4 }, { 6417, 10, -4 }, { 15193, 10, -4 }, { -1945, 10, -3 }, { 3096, 10, -4 }, { -27209, 10, -4 }, { 22043, 10, -4 }, { 12947, 10, -4 }, { 21722, 10, -4 }, { 20599, 10, -4 }, { -31943, 10, -4 }, { 10501, 10, -4 }, { -39702, 10, -4 }, { 29449, 10, -4 }, { -42069, 10, -4 }, { 23677, 10, -4 }, { -1408, 10, -4 }, { 16182, 10, -4 }, { -11957, 10, -4 }, { -7076, 10, -4 }, { -25577, 10, -4 }, { 26739, 10, -4 }, { 12261, 10, -4 }, { 27594, 10, -4 }, { 25663, 10, -4 }, { -33788, 10, -4 }, { 6017, 10, -4 }, { -47588, 10, -4 }, { 39707, 10, -4 }, { -51795, 10, -4 }, { 29443, 10, -4 }, { -6643, 10, -4 } }, z { { 11021, 10, -4 }, { 1749, 10, -3 }, { 894, 10, -4 }, { 3248, 10, -4 }, { 623, 10, -3 }, { 3728, 10, -4 }, { -9964, 10, -4 }, { -9588, 10, -4 }, { -1781, 10, -4 }, { 10162, 10, -4 }, { 10603, 10, -4 }, { -4296, 10, -4 }, { -17988, 10, -4 }, { -15154, 10, -4 }, { -15534, 10, -4 }, { -5449, 10, -4 }, { 4218, 10, -4 }, { 6936, 10, -4 }, { -863, 10, -3 }, { -109, 10, -3 }, { 14942, 10, -4 }, { -13135, 10, -4 }, { -15464, 10, -4 }, { -5485, 10, -4 }, { 20181, 10, -4 }, { 16889, 10, -4 }, { -2346, 10, -4 }, { -26513, 10, -4 }, { -2142, 10, -3 }, { -25545, 10, -4 }, { -117, 10, -2 }, { 9589, 10, -4 }, { 10333, 10, -4 }, { -1326, 10, -3 }, { -3946, 10, -4 }, { 21442, 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 "002A070C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 769521, 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 { 20297, 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 { "10090160 65 18337099087146569421", "10764073 3 12164079812041266049", "11370993 70 18199735982063936744", "11578080 2 17483684772493342921", "12054548 360 17547019984038261861", "12160290 23 18057894730158330467", "12553582 1 17474956900963967106", "12643181 29 18267327382526421758", "12788726 201 18120094141380150546", "13009979 54 18046611572357625050", "13149001 5 17766539624039468941", "133893 2 17837226878448949481", "13583140 156 17023190460906847553", "13681431 1 17619361904747557267", "14178342 30 18267305318388040001", "14863182 85 18269554944879545705", "14955137 171 16187800991262516617", "15420108 30 17908678675639128227", "15490181 8 18337688420435295377", "15852999 172 18202289082565723998", "15906896 17 18263367060662630643", "16752209 62 18268711799570177614", "1813 80 16829544142779584429", "20197701 30 18198602376869662026", "20567600 347 18201151049497576663", "20645476 183 18335143128120832925", "21524375 3 18335697226352288113", "22149856 69 18198923422725808857", "2255824 54 17978521836410824031", "22907989 373 18122361330282982997", "23419403 2 15942292216301130123", "23598288 3 18191872433921471610", "23598291 2 18113895018035155234", "23728640 28 18340195384245883098", "266924 1 17899132999624006468", "3091708 16 8690817528622707075", "352729 6 18409737265798817409", "4409770 3 18196100064683210383", "474 4 18191873323127466337", "5845 1 13912892028256754163", "59554788 248 18262256451197856953", "6138700 20 17766000502602301886", "6443956 14 17764872394648979312", "6992083 37 18187353342473560920", "7164475 11 18120653793157183090", "7364860 26 17768524989482447409", "81228 2 17839468030811919715", "84936 31 17840015248278796253" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43015, 10, -2 }, { 568, 10, -2 }, { 506, 10, -2 }, { 159, 10, -2 }, { 162, 10, -2 }, { 581, 10, -2 }, { 8, 10, -2 }, { -537, 10, -2 }, { -71, 10, -2 }, { -35, 10, -1 }, { 124, 10, -2 }, { 117, 10, -2 }, { 4, 10, -2 }, { -11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 91745, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2367, 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, 5, 9, 6, 3, 2, 7, 11, 8, 10, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "36", "1 -0.04", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.42", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.01", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.06", "4 0.01", "5 0.01", "6 0.09", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { "4", "1 2 acceptor", "6 3 6 7 12 13 14 rings", "6 4 8 10 15 17 19 rings", "6 5 9 11 16 18 20 rings" } } }, count { heavy-atom 21, 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 1 } }