PC-Compounds ::= { { id { id cid 21561812 }, 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 { s, o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 3, 4, 5, 10, 9, 29, 35, 11, 17, 28, 8, 9, 13, 12, 14, 10, 15, 12, 16, 23, 16, 24, 15, 25, 26, 27, 18, 19, 20, 30, 21, 31, 22, 32, 22, 33, 34 }, order { single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, 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, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -49904, 10, -4 }, { -34243, 10, -4 }, { -53275, 10, -4 }, { -53214, 10, -4 }, { -55797, 10, -4 }, { 2944, 10, -3 }, { -12488, 10, -4 }, { -463, 10, -3 }, { -26432, 10, -4 }, { -32538, 10, -4 }, { 15423, 10, -4 }, { 9313, 10, -4 }, { -617, 10, -3 }, { -10944, 10, -4 }, { -2481, 10, -3 }, { 7697, 10, -4 }, { 39985, 10, -4 }, { 51869, 10, -4 }, { 38545, 10, -4 }, { 62313, 10, -4 }, { 48988, 10, -4 }, { 60872, 10, -4 }, { 15277, 10, -4 }, { -11707, 10, -4 }, { -51, 10, -2 }, { -29245, 10, -4 }, { 12348, 10, -4 }, { 32531, 10, -4 }, { -29446, 10, -4 }, { 53109, 10, -4 }, { 29492, 10, -4 }, { 71567, 10, -4 }, { 47888, 10, -4 }, { 69008, 10, -4 }, { -62817, 10, -4 } }, y { { -6778, 10, -4 }, { 18037, 10, -4 }, { -5688, 10, -4 }, { -20319, 10, -4 }, { 4707, 10, -4 }, { 1246, 10, -3 }, { 8758, 10, -4 }, { -2452, 10, -4 }, { 7358, 10, -4 }, { -4919, 10, -4 }, { 11222, 10, -4 }, { -1053, 10, -4 }, { 21036, 10, -4 }, { -14733, 10, -4 }, { -15944, 10, -4 }, { 22246, 10, -4 }, { 336, 10, -3 }, { 4701, 10, -4 }, { -6997, 10, -4 }, { -4315, 10, -4 }, { -16015, 10, -4 }, { -14673, 10, -4 }, { -9651, 10, -4 }, { 30006, 10, -4 }, { -23484, 10, -4 }, { -25642, 10, -4 }, { 31865, 10, -4 }, { 21745, 10, -4 }, { 23813, 10, -4 }, { 12724, 10, -4 }, { -8155, 10, -4 }, { -3272, 10, -4 }, { -2405, 10, -3 }, { -21687, 10, -4 }, { -6484, 10, -4 } }, z { { 248, 10, -4 }, { -466, 10, -3 }, { -15702, 10, -4 }, { 4395, 10, -4 }, { 6928, 10, -4 }, { 2633, 10, -4 }, { -279, 10, -4 }, { 3309, 10, -4 }, { -1206, 10, -4 }, { 1372, 10, -4 }, { 1657, 10, -4 }, { 4233, 10, -4 }, { -2838, 10, -4 }, { 5865, 10, -4 }, { 49, 10, -2 }, { -1873, 10, -4 }, { 554, 10, -4 }, { 7733, 10, -4 }, { -8677, 10, -4 }, { 5683, 10, -4 }, { -10727, 10, -4 }, { -3548, 10, -4 }, { 7225, 10, -4 }, { -5466, 10, -4 }, { 8631, 10, -4 }, { 6946, 10, -4 }, { -3876, 10, -4 }, { 5373, 10, -4 }, { -10805, 10, -4 }, { 14962, 10, -4 }, { -14572, 10, -4 }, { 11272, 10, -4 }, { -17951, 10, -4 }, { -5154, 10, -4 }, { -18049, 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 "014901D400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 755255, 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 { 50828, 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 18272075125416781154", "12011746 2 18187075161968647583", "12166972 35 17385448738700540156", "12236239 1 14117517649398827490", "12516196 113 18131069346737886216", "12555020 224 18336820979123960663", "12596602 18 15410891881750563422", "13288520 33 18409449180630236461", "13402501 40 18413110546156720782", "13533116 47 17918275372572702448", "13583140 156 15338835305155297355", "13685833 64 18410860988015101931", "13862211 1 18335136505349814771", "14251752 14 17313093133908824127", "14386348 63 18342740698383042438", "14528608 73 11097856315239129096", "14790565 3 17258502141378311673", "15042514 8 18190465046622878771", "15099037 51 18335139821170055667", "15183329 4 18259982656413640690", "15196674 1 18409168835150985296", "15352361 1 18411140238488630542", "17492 89 17978510063858785403", "1813 80 17821449071337326388", "19141452 34 18202282541193648654", "200 152 17775002388269386208", "20374829 77 18408041814500063690", "20403669 9 18411704270863702142", "20645477 70 17988647363893458638", "21130935 74 18131071541150157002", "21236236 1 18411982421377730009", "21267235 1 18334863826402705931", "21279426 13 18265895748374888756", "21623969 137 17775287149513549478", "21682296 61 18342747290530620615", "21781051 124 17532110430594162523", "22079108 93 8934998153229867330", "2215653 11 18411415120205349310", "22224240 67 17632004339517277586", "23198884 109 14779546777041559503", "23402539 116 18342173367236107077", "23522609 53 18121251806934290173", "23536379 177 17561084691803944067", "23559900 14 18336824315902099480", "239999 70 18413390930765379214", "2871803 45 18334858299534286786", "3004659 81 18114185237929186572", "335352 9 18407759244823644485", "3383291 50 18334577992377991315", "4340502 62 15195571212383967276", "465052 167 18272657861440827790", "5104073 3 18267592475627433641", "559249 180 18260824848277120978", "59682541 35 18201428204660367122", "59755656 215 18261107444203697295", "6138700 20 18408042887920576098", "8988823 20 17561079241975813704", "9709674 26 18336549434121720090" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42814, 10, -2 }, { 1478, 10, -2 }, { 205, 10, -2 }, { 91, 10, -2 }, { 575, 10, -2 }, { 38, 10, -2 }, { -16, 10, -2 }, { -676, 10, -2 }, { -66, 10, -2 }, { -48, 10, -2 }, { -14, 10, -2 }, { 4, 10, -2 }, { -18, 10, -2 }, { 91, 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 { 932733, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2325, 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 "2012.02.08" }, value ivec { 1, 4, 12, 10, 6, 7, 5, 8, 11, 2, 3, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.49", "10 -0.01", "11 0.1", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.45", "3 -0.68", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.5", "4 -0.65", "5 -0.65", "6 -0.6", "9 0.08" } }, { 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 { 3, 10, 0 } }, { 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 { "10", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "4 1 3 4 5 anion", "6 17 18 19 20 21 22 rings", "6 7 8 11 12 13 16 rings", "6 7 8 9 10 14 15 rings" } } }, count { heavy-atom 22, 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 19 } } }