PC-Compounds ::= { { id { id cid 263521 }, 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 }, element { cl, cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 13, 14, 16, 16, 17, 17, 18 }, aid2 { 13, 14, 11, 12, 15, 11, 15, 20, 12, 15, 21, 10, 11, 12, 10, 13, 14, 19, 16, 17, 18, 22, 18, 23, 24 }, order { single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, 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 }, conformers { { x { { 14754, 10, -4 }, { 1418, 10, -3 }, { -21936, 10, -4 }, { 467, 10, -4 }, { -45512, 10, -4 }, { -3356, 10, -3 }, { -22516, 10, -4 }, { -9517, 10, -4 }, { 15503, 10, -4 }, { 2316, 10, -4 }, { -21952, 10, -4 }, { -972, 10, -3 }, { 21807, 10, -4 }, { 21549, 10, -4 }, { -34634, 10, -4 }, { 34303, 10, -4 }, { 34045, 10, -4 }, { 40423, 10, -4 }, { 2861, 10, -4 }, { -42312, 10, -4 }, { -23123, 10, -4 }, { 39417, 10, -4 }, { 38961, 10, -4 }, { 50153, 10, -4 } }, y { { -25387, 10, -4 }, { 18943, 10, -4 }, { -15402, 10, -4 }, { 999, 10, -3 }, { 8386, 10, -4 }, { -3431, 10, -4 }, { 9088, 10, -4 }, { -3081, 10, -4 }, { -2905, 10, -4 }, { -6849, 10, -4 }, { -7999, 10, -4 }, { 5865, 10, -4 }, { -10826, 10, -4 }, { 8721, 10, -4 }, { 4928, 10, -4 }, { -7079, 10, -4 }, { 1247, 10, -3 }, { 457, 10, -3 }, { -13396, 10, -4 }, { -6557, 10, -4 }, { 15194, 10, -4 }, { -13115, 10, -4 }, { 21514, 10, -4 }, { 7489, 10, -4 } }, z { { -11778, 10, -4 }, { 2043, 10, -3 }, { 20332, 10, -4 }, { -13276, 10, -4 }, { -11274, 10, -4 }, { 4459, 10, -4 }, { -12108, 10, -4 }, { 4056, 10, -4 }, { 3904, 10, -4 }, { 9096, 10, -4 }, { 10541, 10, -4 }, { -7809, 10, -4 }, { -5632, 10, -4 }, { 8565, 10, -4 }, { -6635, 10, -4 }, { -10566, 10, -4 }, { 363, 10, -3 }, { -5936, 10, -4 }, { 1777, 10, -3 }, { 8573, 10, -4 }, { -2021, 10, -3 }, { -18023, 10, -4 }, { 7125, 10, -4 }, { -9779, 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 "0004056100000001" }, { 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 { 516571, 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 { 35562, 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 { "10366900 7 18412824681322357517", "10498660 4 17676202455557579509", "107287 299 18411984658854945350", "11132069 177 17458063772080114517", "11471102 20 18131350808771510020", "11543360 7 17988626528759010517", "11615757 297 17489870448832926743", "12236239 1 16128660743173904426", "12730499 353 18413671314250762475", "13538477 17 16081368565803160537", "13583140 156 17702687509349589419", "13764800 53 17603308137413023193", "14115302 16 15626211455493817565", "14993402 34 16630528444584312092", "15219456 202 18407763633715887206", "15375358 24 18187364324530714215", "15669948 3 17023181664839991235", "16752209 62 14692285093803090365", "16945 1 17989490731760352306", "18175812 5 18334016124681597838", "18186145 218 18409454660850107896", "18219364 16 18200317739763517298", "19422 9 15985113993877392446", "19862831 5 16845570924254427197", "200 152 17703790292877092382", "20279233 1 18334859415503012642", "20600515 1 17603577547689767844", "20645477 70 18201159858280698950", "21639500 275 17845931935112041528", "2255824 54 17203320148282093168", "22802520 49 18189624838922824062", "22892500 29 18130781274243126176", "23402539 116 17748825246022481230", "23493267 7 17530967990187409754", "23526113 38 18337390426787484922", "23557571 272 17896054250484983547", "23559900 14 17822014173259331638", "23598291 2 16558765493897949904", "238 59 18201141205042287270", "25 1 18202285814274946786", "2748010 2 17842557624379264018", "3060560 45 18060409227557053540", "3472631 163 17095527309322868973", "474 4 16628817690849768832", "495365 180 18199730523065460313", "633830 44 17345219824654408568", "7364860 26 17460301175485515178", "77492 1 16200160888953398322", "8272917 22 17631464379690309439" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3466, 10, -1 }, { 681, 10, -2 }, { 192, 10, -2 }, { 159, 10, -2 }, { 304, 10, -2 }, { 9, 10, -2 }, { 3, 10, -1 }, { -11, 10, -2 }, { -218, 10, -2 }, { -215, 10, -2 }, { 46, 10, -2 }, { 153, 10, -2 }, { -3, 10, -2 }, { 22, 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 { 735417, 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 { 1928, 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 "2010.05.05" }, value ivec { 1 } } } } }, 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 { "24", "1 -0.18", "10 -0.18", "11 0.62", "12 0.62", "13 0.18", "14 0.18", "15 0.69", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.15", "2 -0.18", "20 0.37", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "3 -0.57", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.49", "8 0.03", "9 0.03" } }, { 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 { 14, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 6 7 8 11 12 15 rings", "6 9 13 14 16 17 18 rings" } } }, count { heavy-atom 18, 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 5 } } }