PC-Compounds ::= { { id { id cid 4235 }, 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 { cl, o, o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 18, 9, 10, 12, 6, 7, 8, 11, 12, 31, 9, 19, 20, 10, 21, 22, 11, 23, 24, 25, 26, 27, 28, 29, 30, 13, 14, 15, 16, 32, 17, 33, 18, 34, 18, 35 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 67443, 10, -4 }, { -61249, 10, -4 }, { 8312, 10, -4 }, { -33837, 10, -4 }, { 2245, 10, -4 }, { -39304, 10, -4 }, { -41413, 10, -4 }, { -19637, 10, -4 }, { -54153, 10, -4 }, { -56209, 10, -4 }, { -11912, 10, -4 }, { 11155, 10, -4 }, { 25177, 10, -4 }, { 33266, 10, -4 }, { 29658, 10, -4 }, { 46429, 10, -4 }, { 42821, 10, -4 }, { 51206, 10, -4 }, { -34656, 10, -4 }, { -37964, 10, -4 }, { -40209, 10, -4 }, { -37754, 10, -4 }, { -17965, 10, -4 }, { -15761, 10, -4 }, { -58383, 10, -4 }, { -55825, 10, -4 }, { -57936, 10, -4 }, { -61947, 10, -4 }, { -1305, 10, -3 }, { -14828, 10, -4 }, { 5073, 10, -4 }, { 29686, 10, -4 }, { 23595, 10, -4 }, { 52848, 10, -4 }, { 46437, 10, -4 } }, y { { 491, 10, -3 }, { 3426, 10, -4 }, { -14493, 10, -4 }, { -228, 10, -3 }, { 5855, 10, -4 }, { 11261, 10, -4 }, { -9554, 10, -4 }, { -1762, 10, -4 }, { 10472, 10, -4 }, { -9858, 10, -4 }, { 5005, 10, -4 }, { -4132, 10, -4 }, { -1884, 10, -4 }, { -12812, 10, -4 }, { 11066, 10, -4 }, { -10697, 10, -4 }, { 13179, 10, -4 }, { 2298, 10, -4 }, { 16689, 10, -4 }, { 17096, 10, -4 }, { -4691, 10, -4 }, { -19849, 10, -4 }, { 3539, 10, -4 }, { -11943, 10, -4 }, { 20551, 10, -4 }, { 5573, 10, -4 }, { -15453, 10, -4 }, { -14753, 10, -4 }, { -46, 10, -3 }, { 15404, 10, -4 }, { 13785, 10, -4 }, { -22992, 10, -4 }, { 19808, 10, -4 }, { -19271, 10, -4 }, { 23361, 10, -4 } }, z { { 9845, 10, -4 }, { 5229, 10, -4 }, { -13648, 10, -4 }, { 109, 10, -4 }, { -4366, 10, -4 }, { -1534, 10, -4 }, { 10386, 10, -4 }, { 3524, 10, -4 }, { -4967, 10, -4 }, { 6664, 10, -4 }, { -7727, 10, -4 }, { -7698, 10, -4 }, { -3331, 10, -4 }, { -1006, 10, -4 }, { -1735, 10, -4 }, { 3099, 10, -4 }, { 2369, 10, -4 }, { 4787, 10, -4 }, { -9799, 10, -4 }, { 7666, 10, -4 }, { 20155, 10, -4 }, { 11241, 10, -4 }, { 12996, 10, -4 }, { 4859, 10, -4 }, { -5589, 10, -4 }, { -14639, 10, -4 }, { -2611, 10, -4 }, { 14599, 10, -4 }, { -17159, 10, -4 }, { -9338, 10, -4 }, { 1287, 10, -4 }, { -2222, 10, -4 }, { -3862, 10, -4 }, { 4958, 10, -4 }, { 3566, 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 "0000108B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 35721, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10 15 18410284848918747848", "10354089 29 18343301475141060272", "106641 1 18342455992873663130", "10688039 33 18334294240915593212", "11045977 3 18335704965856942778", "11287383 113 18409169921998971561", "11315181 36 17530968003594693597", "11724838 91 18130219453876419718", "117890 112 18272653411643796745", "12107183 9 17615404762388675089", "12236239 1 16343982494381454637", "12507557 5 18342738533134359257", "12596602 18 18259982673941566184", "12670543 26 9655584019384036648", "12916748 109 13254797940802265407", "13403585 85 18335136479928456293", "13533116 47 16271932563203811342", "13631057 29 16772936143375232383", "14251752 14 9655582902719140840", "14251764 18 17748826341339179960", "14341114 176 18411703166814202060", "14528608 73 12319733661464448601", "14848160 23 18113899364394365707", "15183329 4 9007068962845313271", "15188451 53 17386288813251196971", "15348495 7 18261113031766044457", "15475509 35 16951106397955808744", "17834072 8 8862946078251282008", "17844677 252 18113625581593825813", "18222031 100 14779264220228995118", "19489759 90 17748826315648633865", "19784866 140 11169906186688449693", "20281389 69 15410896245479255106", "20369508 70 12613038314212461254", "204376 136 17632579353200494335", "21150785 3 14405177391874589317", "21267235 1 18340487765204653062", "22224240 67 18202278130151472238", "23402539 116 18040712576373131693", "23402655 69 9799695887096751372", "23559900 14 18260268555227778120", "23590187 198 16226048907609596579", "239999 70 18409173186564915950", "26918003 58 18333732420448068457", "2767999 5 16988561307645447257", "300161 21 17846493738129905159", "351380 180 18407760339370365785", "351380 3 14273454786095708297", "3545911 37 18202002131753539902", "4214541 1 18187085036098792333", "4340502 62 18259981579078502146", "5104073 3 18268713818178173665", "542803 24 14764628611902758993", "559249 180 16660361485602591283", "5924683 9 18339361997935855679", "59682541 35 18341330110331221954", "59755656 520 15410890756110377948" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3506, 10, -1 }, { 1689, 10, -2 }, { 135, 10, -2 }, { 97, 10, -2 }, { 462, 10, -2 }, { 5, 10, -2 }, { -5, 10, -2 }, { -12, 10, -1 }, { 572, 10, -2 }, { -2, 10, -2 }, { -5, 10, -2 }, { -11, 10, -2 }, { 16, 10, -2 }, { 94, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 715826, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2037, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 8, 18, 3, 10, 15, 7, 1, 9, 4, 6, 11, 16, 13, 19, 5, 17, 14, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.18", "10 0.28", "11 0.3", "12 0.54", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "2 -0.56", "3 -0.57", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.81", "5 -0.73", "6 0.27", "7 0.27", "8 0.27", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "6 13 14 15 16 17 18 rings", "6 2 4 6 7 9 10 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 2 } } }