PC-Compounds ::= { { id { id cid 262408 }, 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, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 12, 13, 13, 15, 15, 16, 16, 17 }, aid2 { 12, 10, 11, 14, 10, 14, 20, 11, 14, 21, 9, 10, 11, 9, 12, 13, 18, 15, 16, 19, 17, 22, 17, 23, 24 }, order { single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, 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 { { 16703, 10, -4 }, { -21362, 10, -4 }, { 1378, 10, -4 }, { -44594, 10, -4 }, { -32812, 10, -4 }, { -21602, 10, -4 }, { -878, 10, -3 }, { 16228, 10, -4 }, { 2994, 10, -4 }, { -21275, 10, -4 }, { -8858, 10, -4 }, { 23103, 10, -4 }, { 21656, 10, -4 }, { -3377, 10, -3 }, { 35632, 10, -4 }, { 34186, 10, -4 }, { 41174, 10, -4 }, { 3452, 10, -4 }, { 16343, 10, -4 }, { -41602, 10, -4 }, { -22124, 10, -4 }, { 41213, 10, -4 }, { 38502, 10, -4 }, { 5093, 10, -3 } }, y { { -921, 10, -3 }, { -2519, 10, -3 }, { 16271, 10, -4 }, { 13863, 10, -4 }, { -5567, 10, -4 }, { 14873, 10, -4 }, { -5103, 10, -4 }, { -4945, 10, -4 }, { -11338, 10, -4 }, { -13093, 10, -4 }, { 9544, 10, -4 }, { -3565, 10, -4 }, { -308, 10, -4 }, { 8129, 10, -4 }, { 2564, 10, -4 }, { 5819, 10, -4 }, { 7256, 10, -4 }, { -22048, 10, -4 }, { -1354, 10, -4 }, { -10636, 10, -4 }, { 24875, 10, -4 }, { 3766, 10, -4 }, { 9473, 10, -4 }, { 1203, 10, -3 } }, z { { 24192, 10, -4 }, { -5045, 10, -4 }, { 1279, 10, -4 }, { 2426, 10, -4 }, { -1279, 10, -4 }, { 184, 10, -3 }, { -2018, 10, -4 }, { -2829, 10, -4 }, { -3476, 10, -4 }, { -2962, 10, -4 }, { 491, 10, -4 }, { 9152, 10, -4 }, { -14744, 10, -4 }, { 1093, 10, -4 }, { 9229, 10, -4 }, { -14667, 10, -4 }, { -2681, 10, -4 }, { -5335, 10, -4 }, { -2417, 10, -3 }, { -1853, 10, -4 }, { 3566, 10, -4 }, { 1848, 10, -3 }, { -23939, 10, -4 }, { -2623, 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 "0004010800000001" }, { 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 { 493373, 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 16989123145191815361", "10498660 4 18343864402955338097", "11132069 177 18413390938263349324", "11471102 20 15410894068067849296", "12236239 1 18040435503732604972", "12403814 3 17748825207399521805", "13538477 17 18333728026685916550", "13583140 156 17312823779968392421", "13764800 53 18343589533696032859", "13965767 371 17612880292366423888", "15219456 202 17418095433915947158", "15342168 16 16299534814338455828", "15375358 24 17918272051871970284", "15375462 189 18040710372617182497", "15669948 3 18410849992835617975", "15775835 57 18187086152489498380", "16752209 62 18340194293646020919", "16945 1 18341894095445503543", "18175812 5 17561082535793613060", "18186145 218 17131833114874373457", "19786989 88 15502667017603293086", "20279233 1 17489590064930987598", "20510252 161 18059016073326574281", "20645477 70 15792271770326195762", "22112679 90 18261380170220918422", "22802520 49 17774459178360281950", "22892500 29 15913320291130355712", "23402539 116 18343016722977637628", "23493267 7 18336555974803478554", "23526113 38 16988570052483633366", "23557571 272 18059860626852166414", "23559900 14 18202291277773924294", "2748010 2 18055625368397211173", "34934 24 18334294266531753573", "4340502 62 16805615750439537113", "474 4 17387421348861490972", "633830 44 17604160306459385910", "7364860 26 18127130771370026470", "77492 1 17967809479178584094", "8272917 22 17023467426046305129" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32415, 10, -2 }, { 714, 10, -2 }, { 167, 10, -2 }, { 141, 10, -2 }, { 182, 10, -2 }, { 36, 10, -2 }, { 39, 10, -2 }, { -222, 10, -2 }, { 9, 10, -2 }, { 105, 10, -2 }, { 5, 10, -2 }, { -119, 10, -2 }, { 43, 10, -2 }, { -132, 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 { 695435, 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 { 1775, 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, 2 } } } } }, 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 0.62", "11 0.62", "12 0.18", "13 -0.15", "14 0.69", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.37", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "3 -0.57", "4 -0.57", "5 -0.49", "6 -0.49", "7 0.03", "8 0.03", "9 -0.18" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 5 6 7 10 11 14 rings", "6 8 12 13 15 16 17 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 5 } } }