PC-Compounds ::= { { id { id cid 54680440 }, 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 }, element { o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 11, 11, 12, 12, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 9, 29, 10, 13, 7, 10, 18, 13, 16, 21, 7, 9, 11, 12, 9, 10, 13, 14, 19, 15, 20, 15, 22, 25, 17, 23, 24, 26, 27, 28 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, double, double, 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 }, conformers { { x { { -4671, 10, -4 }, { -751, 10, -3 }, { -27833, 10, -4 }, { 12971, 10, -4 }, { -27789, 10, -4 }, { 14887, 10, -4 }, { 20933, 10, -4 }, { -7327, 10, -4 }, { 189, 10, -4 }, { -759, 10, -4 }, { 23126, 10, -4 }, { 34817, 10, -4 }, { -22023, 10, -4 }, { 37007, 10, -4 }, { 42844, 10, -4 }, { -42054, 10, -4 }, { -46808, 10, -4 }, { 1762, 10, -3 }, { 18939, 10, -4 }, { 39447, 10, -4 }, { -21915, 10, -4 }, { 43255, 10, -4 }, { -44207, 10, -4 }, { -47164, 10, -4 }, { 53631, 10, -4 }, { -44831, 10, -4 }, { -41701, 10, -4 }, { -57575, 10, -4 }, { -14342, 10, -4 } }, y { { 19583, 10, -4 }, { -28093, 10, -4 }, { -9701, 10, -4 }, { -17973, 10, -4 }, { 3816, 10, -4 }, { 6045, 10, -4 }, { -6459, 10, -4 }, { -4421, 10, -4 }, { 6777, 10, -4 }, { -17816, 10, -4 }, { 17392, 10, -4 }, { -7708, 10, -4 }, { -3813, 10, -4 }, { 16192, 10, -4 }, { 3656, 10, -4 }, { 5911, 10, -4 }, { 16609, 10, -4 }, { -26927, 10, -4 }, { 27345, 10, -4 }, { -17456, 10, -4 }, { 816, 10, -3 }, { 25069, 10, -4 }, { 8826, 10, -4 }, { -3549, 10, -4 }, { 2748, 10, -4 }, { 13789, 10, -4 }, { 26111, 10, -4 }, { 18222, 10, -4 }, { 19182, 10, -4 } }, z { { 3461, 10, -4 }, { -1008, 10, -4 }, { 11467, 10, -4 }, { -1493, 10, -4 }, { -7533, 10, -4 }, { 724, 10, -4 }, { -937, 10, -4 }, { 1301, 10, -4 }, { 1857, 10, -4 }, { -487, 10, -4 }, { 1243, 10, -4 }, { -2063, 10, -4 }, { 2421, 10, -4 }, { 125, 10, -4 }, { -1527, 10, -4 }, { -8581, 10, -4 }, { 1031, 10, -4 }, { -2707, 10, -4 }, { 252, 10, -3 }, { -3353, 10, -4 }, { -14597, 10, -4 }, { 545, 10, -4 }, { -18907, 10, -4 }, { -6505, 10, -4 }, { -2394, 10, -4 }, { 11424, 10, -4 }, { -857, 10, -4 }, { -74, 10, -4 }, { 4308, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03425B7800000001" }, { 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 { 404842, 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 { 35548, 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 { "10411042 1 17257934789405366631", "10608611 8 18266457783758952912", "10967382 1 18411419484208477000", "11132069 177 18270958059408424216", "11471102 20 18411979139711135228", "11543360 7 15267060397507115344", "12236239 1 17489307456573423617", "12500047 106 18339919441271100936", "12730499 353 18334577889830563831", "13140716 1 18268711787191574258", "13380535 76 18341893004640173310", "13464514 151 18265050224429247677", "13583140 156 17023449958372231193", "14911166 2 18413111645662684246", "15099037 51 18411138017927293646", "15196674 1 18410855481613554294", "15219456 202 18334299772927493555", "15375358 24 18410292514469740280", "16945 1 18341620312987529946", "18186145 218 18272381887858092120", "200 152 17846776291096077021", "20645477 70 18271525303765074646", "231179 274 17822000978671230069", "2334 1 17980762954678033682", "23402539 116 18272362084011914332", "23402655 69 18273211997578045132", "23493267 7 17967813872587172056", "23559900 14 18271806861348353424", "25 1 18410005507881094599", "2748010 2 18125729130372905374", "335352 9 18410855422053952134", "34934 24 18339072787695943672", "4072396 5 18264752299606260074", "495365 180 17417517116664635928", "4990 188 17989489619026193284", "5104073 3 18334856147270271664", "633830 44 18343301435906177837", "69090 78 18411412938319738862", "8272917 22 18199470965707761999" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32228, 10, -2 }, { 788, 10, -2 }, { 224, 10, -2 }, { 74, 10, -2 }, { 346, 10, -2 }, { 67, 10, -2 }, { 1, 10, -2 }, { -381, 10, -2 }, { -86, 10, -2 }, { 1, 10, -2 }, { 8, 10, -2 }, { 41, 10, -2 }, { 1, 10, -2 }, { 32, 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 { 692278, 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 { 1771, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 4, 3, 2, 5 } } } } }, 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 { "23", "1 -0.53", "10 0.62", "11 -0.15", "12 -0.15", "13 0.62", "14 -0.15", "15 -0.15", "16 0.3", "18 0.37", "19 0.15", "2 -0.57", "20 0.15", "21 0.37", "22 0.15", "25 0.15", "29 0.45", "3 -0.57", "4 -0.55", "5 -0.73", "6 0.03", "7 0.12", "8 0.03", "9 0.05" } }, { 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 { 3, 10, 0 } }, { 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 { "7", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 4 6 7 8 9 10 rings", "6 6 7 11 12 14 15 rings" } } }, count { heavy-atom 17, 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 36 } } }