PC-Compounds ::= { { id { id cid 54594426 }, 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 }, element { cl, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 13, 11, 6, 9, 22, 11, 15, 16, 6, 7, 8, 17, 18, 19, 9, 10, 11, 20, 21, 12, 13, 23, 14, 24, 14, 25, 26, 27, 28, 29, 30, 31 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 17, parity any, type tetrahedral } }, 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 }, conformers { { x { { -40967, 10, -4 }, { 2949, 10, -3 }, { -831, 10, -3 }, { 36872, 10, -4 }, { 252, 10, -3 }, { 3029, 10, -4 }, { -11629, 10, -4 }, { 1261, 10, -3 }, { -17313, 10, -4 }, { -18722, 10, -4 }, { 26996, 10, -4 }, { -30145, 10, -4 }, { -31772, 10, -4 }, { -37431, 10, -4 }, { 33674, 10, -4 }, { 51099, 10, -4 }, { 4117, 10, -4 }, { 1918, 10, -4 }, { 12346, 10, -4 }, { 11234, 10, -4 }, { 10886, 10, -4 }, { -11376, 10, -4 }, { -14157, 10, -4 }, { -34534, 10, -4 }, { -4756, 10, -3 }, { 38278, 10, -4 }, { 23049, 10, -4 }, { 38045, 10, -4 }, { 55458, 10, -4 }, { 52725, 10, -4 }, { 55907, 10, -4 } }, y { { 25237, 10, -4 }, { -8788, 10, -4 }, { -2244, 10, -3 }, { 7414, 10, -4 }, { -5088, 10, -4 }, { -20038, 10, -4 }, { -1569, 10, -4 }, { 3363, 10, -4 }, { -12019, 10, -4 }, { 9986, 10, -4 }, { 6, 10, -4 }, { -10912, 10, -4 }, { 1104, 10, -3 }, { 679, 10, -4 }, { 17785, 10, -4 }, { 5344, 10, -4 }, { -4207, 10, -4 }, { -26356, 10, -4 }, { -22935, 10, -4 }, { 1885, 10, -4 }, { 13935, 10, -4 }, { -31693, 10, -4 }, { 17981, 10, -4 }, { -18833, 10, -4 }, { 1581, 10, -4 }, { 15024, 10, -4 }, { 19407, 10, -4 }, { 2721, 10, -3 }, { 14666, 10, -4 }, { -2545, 10, -4 }, { 2489, 10, -4 } }, z { { -4942, 10, -4 }, { -11476, 10, -4 }, { 574, 10, -3 }, { 3387, 10, -4 }, { -7257, 10, -4 }, { -3113, 10, -4 }, { -3713, 10, -4 }, { 43, 10, -3 }, { 3626, 10, -4 }, { -6532, 10, -4 }, { -3189, 10, -4 }, { 8694, 10, -4 }, { -1698, 10, -4 }, { 5897, 10, -4 }, { 1317, 10, -3 }, { 975, 10, -4 }, { -18072, 10, -4 }, { -12019, 10, -4 }, { 1836, 10, -4 }, { 11213, 10, -4 }, { -193, 10, -3 }, { 8401, 10, -4 }, { -12281, 10, -4 }, { 14673, 10, -4 }, { 9753, 10, -4 }, { 22709, 10, -4 }, { 14872, 10, -4 }, { 9722, 10, -4 }, { -2731, 10, -4 }, { -6411, 10, -4 }, { 10375, 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 "03410B7A00000001" }, { 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 { 533504, 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 { 25462, 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 { "10608611 8 18412546491916351133", "11127187 94 10807941457440943609", "11132069 177 18260553320518494941", "11543360 7 16917055655934365973", "12077114 3 18408038528612776857", "12119455 92 17775566438035226326", "122479 349 18411697694662136556", "12251169 10 18040999582734943462", "12390115 104 18339379477909158581", "12403259 415 18339653256193289413", "12500047 106 18411416237313577430", "12596602 18 16588312738358958232", "12824470 246 15070043388830058003", "13004483 165 17338136951201056878", "13140716 1 17827934136883650507", "13214271 11 18409166610769123085", "14420673 8 17897155820193912146", "15042514 8 18117568546524445843", "15219456 202 18340775857459974599", "16945 1 18187373180864424927", "18186145 218 17988372506791223406", "19049666 15 18341058410758196054", "200 152 15410899556819775664", "20510252 161 18411987974696188217", "20645464 45 18341897428108276534", "20645477 56 18342745143004345747", "20645477 70 17418104169974639742", "212916 134 18336249185257617320", "23402539 116 18411692205730680421", "23500284 214 18411420592125669993", "23559900 14 18338804412374916806", "25 1 18201718414329211944", "27216 239 18337105778072756737", "2748010 2 18117013091425625199", "495365 180 18057873667464527006", "5104073 3 18116441332562559881", "58807428 26 17822294518406176371", "633830 44 18270678654147248573", "69090 78 18201718500250046879", "7364860 26 18049722914948961055", "77492 1 14764355898627839863", "84936 182 17979911606128998841", "90316 7 17022615360512110197" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31531, 10, -2 }, { 861, 10, -2 }, { 219, 10, -2 }, { 98, 10, -2 }, { 589, 10, -2 }, { 11, 10, -2 }, { 8, 10, -2 }, { 514, 10, -2 }, { 95, 10, -2 }, { -148, 10, -2 }, { 16, 10, -2 }, { 22, 10, -2 }, { 7, 10, -2 }, { 144, 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 { 654335, 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 { 1833, 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, 18, 21, 15, 17, 20, 27, 4, 5, 22, 14, 7, 3, 12, 13, 19, 24, 2, 16, 11, 23, 26, 8, 25, 6, 9, 10 } } } } }, 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 { "20", "1 -0.18", "10 -0.15", "11 0.57", "12 -0.15", "13 0.18", "14 -0.15", "15 0.3", "16 0.3", "2 -0.57", "22 0.4", "23 0.15", "24 0.15", "25 0.15", "3 -0.87", "4 -0.66", "5 0.14", "6 0.37", "7 -0.14", "8 0.06", "9 0.1" } }, { 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 { 36, 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 { "5", "1 2 acceptor", "1 3 cation", "1 3 donor", "5 3 5 6 7 9 rings", "6 7 9 10 12 13 14 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }