PC-Compounds ::= { { id { id cid 70104229 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 12, 6, 12, 19, 7, 9, 10, 17, 6, 7, 8, 11, 10, 13, 20, 12, 21, 22, 15, 14, 23, 14, 24, 25, 16, 26, 18, 27, 18, 28, 29 }, order { double, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, 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, 25, 26, 27, 28, 29 }, conformers { { x { { -27124, 10, -4 }, { -25296, 10, -4 }, { -798, 10, -4 }, { 19267, 10, -4 }, { -7085, 10, -4 }, { -19625, 10, -4 }, { 247, 10, -3 }, { -2779, 10, -4 }, { -1458, 10, -3 }, { 16836, 10, -4 }, { -27141, 10, -4 }, { -22625, 10, -4 }, { -10592, 10, -4 }, { -22682, 10, -4 }, { 26717, 10, -4 }, { 39946, 10, -4 }, { 32245, 10, -4 }, { 42848, 10, -4 }, { -32601, 10, -4 }, { 6729, 10, -4 }, { -18711, 10, -4 }, { -15203, 10, -4 }, { -36738, 10, -4 }, { -7148, 10, -4 }, { -28704, 10, -4 }, { 24469, 10, -4 }, { 47982, 10, -4 }, { 33972, 10, -4 }, { 53086, 10, -4 } }, y { { 29961, 10, -4 }, { 7147, 10, -4 }, { 17724, 10, -4 }, { -6914, 10, -4 }, { -593, 10, -3 }, { -4921, 10, -4 }, { 5553, 10, -4 }, { -18361, 10, -4 }, { 20736, 10, -4 }, { 307, 10, -3 }, { -16571, 10, -4 }, { 19844, 10, -4 }, { -29772, 10, -4 }, { -28911, 10, -4 }, { 10762, 10, -4 }, { 8029, 10, -4 }, { -9278, 10, -4 }, { -2167, 10, -4 }, { 6347, 10, -4 }, { -19385, 10, -4 }, { 14271, 10, -4 }, { 30997, 10, -4 }, { -16094, 10, -4 }, { -39354, 10, -4 }, { -37815, 10, -4 }, { 18663, 10, -4 }, { 13819, 10, -4 }, { -17331, 10, -4 }, { -4476, 10, -4 } }, z { { 8125, 10, -4 }, { 7369, 10, -4 }, { -6768, 10, -4 }, { 7917, 10, -4 }, { -3474, 10, -4 }, { 2774, 10, -4 }, { -4026, 10, -4 }, { -8397, 10, -4 }, { -997, 10, -3 }, { -866, 10, -4 }, { 4932, 10, -4 }, { 2725, 10, -4 }, { -6614, 10, -4 }, { 203, 10, -4 }, { -6799, 10, -4 }, { -3504, 10, -4 }, { 10878, 10, -4 }, { 5494, 10, -4 }, { 14398, 10, -4 }, { -13572, 10, -4 }, { -17795, 10, -4 }, { -13757, 10, -4 }, { 10036, 10, -4 }, { -10393, 10, -4 }, { 1749, 10, -4 }, { -13883, 10, -4 }, { -7955, 10, -4 }, { 17942, 10, -4 }, { 8204, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042DB4A500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 717768, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35533, 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 { "10616163 171 18409450306286630138", "11357001 24 18410293652894796627", "11578080 2 17912063243281641321", "12035758 1 17763749788945578066", "12173636 292 18342452608508258748", "12251169 10 18335143050880058280", "12553582 1 18122061180788865070", "13004483 165 18266445693405013139", "13140716 1 18123474036097829627", "13538477 17 18335134323717236540", "14081887 123 18125988597800126240", "14178342 30 18336808850320524090", "14787075 74 17542786864429846372", "15042514 8 18338524139715053915", "15295992 7 17632283545907263632", "15309172 13 18265612074391103764", "15375462 189 17972039403194636282", "15669948 3 18410011069932347190", "15906896 17 18272359863276432727", "16110190 28 17975115558474743050", "16752209 62 18339909485362965623", "16945 1 18343024436153546343", "19422 9 18260550047938141994", "20261772 1 18337123327113767635", "20291156 8 18048598410674218578", "20510252 161 18201726153913118129", "20871998 184 18411984675881814311", "21524375 3 18197768904396219997", "21634736 98 18045789141828343764", "21731228 192 18194403294839929409", "22112679 90 17909566273664772711", "22445834 79 18186798071947960762", "23388829 49 18118407486295283964", "23402539 116 18272363218226412295", "23419403 2 16985155150125639795", "23557571 272 18201444718350839532", "23598291 2 18114191860489247508", "23598294 1 18410012143642581168", "257057 1 17908416206129929751", "2748010 2 18049464551538845295", "3091708 16 9057008798206221553", "34934 24 17836647792002463381", "352729 6 18411707560539684141", "427121 178 16912051722834640531", "5104073 3 18337377285258367280", "5706482 22 18340197484537176723", "58807428 26 18121221974317182067", "6992083 37 18187647981330024108", "7097593 13 18116140096325574154", "81228 2 18338502149028362951", "84936 182 17410492083197885489", "90316 7 18268998759510035323", "90525 40 18409164394270826358" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34962, 10, -2 }, { 608, 10, -2 }, { 322, 10, -2 }, { 98, 10, -2 }, { 65, 10, -1 }, { 8, 10, -2 }, { 1, 10, -2 }, { -17, 10, -2 }, { 138, 10, -2 }, { -377, 10, -2 }, { -2, 10, -1 }, { 9, 10, -2 }, { 4, 10, -2 }, { -84, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 771603, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1848, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 3, 4, 1, 5, 6, 7, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.57", "10 0.4", "11 -0.15", "12 0.57", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 -0.15", "19 0.37", "2 -0.55", "20 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.7", "4 -0.62", "5 0.09", "6 0.12", "7 0.28", "8 -0.15", "9 0.31" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 14, 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "6 4 10 15 16 17 18 rings", "6 5 6 8 11 13 14 rings", "7 2 3 5 6 7 9 12 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 10 } } }