PC-Compounds ::= { { id { id cid 14403 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 21, 23, 23, 23 }, aid2 { 9, 12, 9, 21, 10, 22, 17, 23, 20, 22, 8, 9, 15, 24, 10, 12, 25, 11, 13, 17, 19, 14, 16, 18, 26, 27, 21, 28, 20, 22, 19, 20, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 15, below 24, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 2, bottom 7, below 25, 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, 32, 33, 34, 35 }, conformers { { x { { 34307, 10, -4 }, { 47688, 10, -4 }, { -3028, 10, -4 }, { -8908, 10, -4 }, { -47198, 10, -4 }, { -20967, 10, -4 }, { 26504, 10, -4 }, { 15559, 10, -4 }, { 38685, 10, -4 }, { 1907, 10, -4 }, { -6696, 10, -4 }, { 20686, 10, -4 }, { -20939, 10, -4 }, { -31572, 10, -4 }, { 29676, 10, -4 }, { -2526, 10, -3 }, { -1245, 10, -4 }, { -44553, 10, -4 }, { 12555, 10, -4 }, { -39873, 10, -4 }, { 41394, 10, -4 }, { -16626, 10, -4 }, { -2097, 10, -4 }, { 2554, 10, -3 }, { 4419, 10, -3 }, { -30235, 10, -4 }, { -31921, 10, -4 }, { 23594, 10, -4 }, { -49599, 10, -4 }, { -51287, 10, -4 }, { 17583, 10, -4 }, { 4669, 10, -3 }, { -9747, 10, -4 }, { 2869, 10, -4 }, { 4619, 10, -4 } }, y { { 11275, 10, -4 }, { -628, 10, -3 }, { -17411, 10, -4 }, { 30816, 10, -4 }, { -17756, 10, -4 }, { -31733, 10, -4 }, { -11972, 10, -4 }, { -2227, 10, -4 }, { -2458, 10, -4 }, { -42, 10, -2 }, { 6711, 10, -4 }, { 1061, 10, -3 }, { 3941, 10, -4 }, { 14247, 10, -4 }, { -20597, 10, -4 }, { -8656, 10, -4 }, { 19661, 10, -4 }, { 6207, 10, -4 }, { 21669, 10, -4 }, { -798, 10, -3 }, { -16897, 10, -4 }, { -20301, 10, -4 }, { 43331, 10, -4 }, { -17518, 10, -4 }, { -3206, 10, -4 }, { 19788, 10, -4 }, { 21361, 10, -4 }, { -28721, 10, -4 }, { 7363, 10, -4 }, { 8935, 10, -4 }, { 31253, 10, -4 }, { -21113, 10, -4 }, { 51044, 10, -4 }, { 45625, 10, -4 }, { 44038, 10, -4 } }, z { { 4159, 10, -4 }, { -4979, 10, -4 }, { 3145, 10, -4 }, { -1691, 10, -4 }, { -11, 10, -2 }, { 2663, 10, -4 }, { 5522, 10, -4 }, { 3531, 10, -4 }, { 5692, 10, -4 }, { 241, 10, -3 }, { 621, 10, -4 }, { 2935, 10, -4 }, { -501, 10, -4 }, { -2431, 10, -4 }, { -6054, 10, -4 }, { 206, 10, -4 }, { 14, 10, -4 }, { -2952, 10, -4 }, { 1183, 10, -4 }, { -1254, 10, -4 }, { -11068, 10, -4 }, { 2079, 10, -4 }, { -2129, 10, -4 }, { 14903, 10, -4 }, { 15154, 10, -4 }, { -11784, 10, -4 }, { 5889, 10, -4 }, { -9727, 10, -4 }, { -12585, 10, -4 }, { 5222, 10, -4 }, { 834, 10, -4 }, { -19423, 10, -4 }, { -3545, 10, -4 }, { 7363, 10, -4 }, { -10757, 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 "0000384300000001" }, { 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 { 812166, 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 { 51496, 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 { "10319926 262 18051664709230435786", "10411042 1 18410293635915510739", "10498660 4 18335415708204208814", "10693767 8 18057017161525024615", "10967382 1 18337668732205035681", "11578080 2 17201608152505942585", "11680986 33 18267020755186996593", "116883 192 18340208501307768996", "12173636 292 17976817580397907380", "12236239 1 17530964653620585562", "12403259 226 18342452595776116912", "12553582 1 18409721855108109994", "12788726 201 18263362495328549760", "12954195 1 18053954944094229900", "13140716 1 18336818788468736578", "13583140 156 14404330664440943194", "138480 1 15096204618339811641", "14022347 108 18261110751196250594", "14790565 3 17979083686584592673", "14866123 147 17838343973303394891", "14955137 171 18264230074838811529", "15196674 1 18410853269758150969", "15536298 74 18342172293161739890", "16752209 62 18192425260584079232", "16945 1 18337386024841606584", "17357779 13 18339629058231746404", "17492 89 18124312972134240431", "17804303 29 18408887356211369895", "19141452 34 18202845461435700791", "19591789 44 17547015121892644225", "200 152 17632856416966171146", "20028762 73 18201155572542284191", "20510252 161 18198055881105107616", "20775438 99 17049031334155860087", "20905425 154 17981324491065209351", "21029758 11 18411412921583039637", "21267235 1 18410299124456447195", "21285901 2 18201160927537307526", "221357 26 18410004451757002895", "221490 88 18191592067009406531", "2334 1 18265049313389506074", "23366157 5 17680699638155903113", "23402539 116 18342166748485736743", "23557571 272 18412829066926812142", "23559900 14 18341609343773113344", "2748010 2 18338791320591736392", "314173 41 18336266854842756498", "335352 9 18410291394227074909", "34934 24 18337944684059460618", "5104073 3 18411979165327855179", "59755656 215 18265330608716120813", "7364860 26 18122624126236160097", "81228 2 18335426712248447376", "9709674 26 18266176317414667203", "9981440 41 17113247301047384689" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43811, 10, -2 }, { 813, 10, -2 }, { 365, 10, -2 }, { 74, 10, -2 }, { 51, 10, -2 }, { 283, 10, -2 }, { -6, 10, -2 }, { -417, 10, -2 }, { -119, 10, -2 }, { -117, 10, -2 }, { -24, 10, -2 }, { 42, 10, -2 }, { -12, 10, -2 }, { 71, 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 { 1008486, 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 { 227, 10, 0 } } } } }, 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 { "26", "1 -0.36", "10 0.08", "11 0.03", "12 0.08", "13 -0.17", "14 0.14", "15 -0.29", "16 0.03", "17 0.08", "18 0.06", "19 -0.15", "2 -0.36", "20 0.49", "21 -0.07", "22 0.71", "23 0.28", "28 0.15", "3 -0.23", "31 0.15", "32 0.15", "4 -0.36", "5 -0.57", "6 -0.57", "7 0.28", "8 -0.14", "9 0.56" } }, { 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 { 18, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 7 8 9 12 rings", "5 13 14 16 18 20 rings", "5 2 7 9 15 21 rings", "6 3 10 11 13 16 22 rings", "6 8 10 11 12 17 19 rings" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }