PC-Compound ::= { id { id cid 609897 }, 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 }, element { cl, s, s, f, f, f, o, o, 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, 2, 3, 3, 4, 5, 6, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 20, 21, 22 }, aid2 { 18, 7, 8, 10, 11, 12, 15, 23, 23, 23, 15, 22, 12, 24, 25, 13, 14, 26, 27, 16, 28, 17, 29, 19, 18, 30, 18, 31, 21, 32, 21, 22, 23, 33, 34 }, order { single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { 84944, 10, -4 }, { 25241, 10, -4 }, { -8426, 10, -4 }, { -73406, 10, -4 }, { -68667, 10, -4 }, { -64421, 10, -4 }, { 22669, 10, -4 }, { 22408, 10, -4 }, { -26865, 10, -4 }, { 15889, 10, -4 }, { 41906, 10, -4 }, { 982, 10, -4 }, { 48572, 10, -4 }, { 48549, 10, -4 }, { -24898, 10, -4 }, { 61881, 10, -4 }, { 6186, 10, -3 }, { 68527, 10, -4 }, { -3516, 10, -3 }, { -50264, 10, -4 }, { -47987, 10, -4 }, { -39465, 10, -4 }, { -6387, 10, -3 }, { 18863, 10, -4 }, { 18847, 10, -4 }, { -1754, 10, -4 }, { -1617, 10, -4 }, { 43569, 10, -4 }, { 43532, 10, -4 }, { 66946, 10, -4 }, { 66906, 10, -4 }, { -33376, 10, -4 }, { -5608, 10, -3 }, { -40629, 10, -4 } }, y { { 8514, 10, -4 }, { -9521, 10, -4 }, { 17407, 10, -4 }, { 3962, 10, -4 }, { -10031, 10, -4 }, { -15251, 10, -4 }, { -1944, 10, -3 }, { -12706, 10, -4 }, { -195, 10, -3 }, { 5075, 10, -4 }, { -4505, 10, -4 }, { 2347, 10, -4 }, { 681, 10, -4 }, { -567, 10, -3 }, { 11161, 10, -4 }, { 4704, 10, -4 }, { -1648, 10, -4 }, { 3538, 10, -4 }, { 19606, 10, -4 }, { 976, 10, -4 }, { 14366, 10, -4 }, { -6689, 10, -4 }, { -4926, 10, -4 }, { 12823, 10, -4 }, { 815, 10, -3 }, { -1218, 10, -4 }, { -5492, 10, -4 }, { 1739, 10, -4 }, { -961, 10, -3 }, { 8743, 10, -4 }, { -2597, 10, -4 }, { 3006, 10, -3 }, { 20847, 10, -4 }, { -17198, 10, -4 } }, z { { -2327, 10, -4 }, { 2643, 10, -4 }, { -4281, 10, -4 }, { 5, 10, -1 }, { -1088, 10, -3 }, { 9798, 10, -4 }, { -7702, 10, -4 }, { 16571, 10, -4 }, { -5613, 10, -4 }, { -1337, 10, -4 }, { 1262, 10, -4 }, { -583, 10, -4 }, { 12362, 10, -4 }, { -10948, 10, -4 }, { -2642, 10, -4 }, { 11252, 10, -4 }, { -12059, 10, -4 }, { -958, 10, -4 }, { 1526, 10, -4 }, { -283, 10, -4 }, { 2695, 10, -4 }, { -4359, 10, -4 }, { 864, 10, -4 }, { 5814, 10, -4 }, { -11426, 10, -4 }, { 9408, 10, -4 }, { -7776, 10, -4 }, { 21946, 10, -4 }, { -19742, 10, -4 }, { 1998, 10, -3 }, { -2164, 10, -3 }, { 3851, 10, -4 }, { 5936, 10, -4 }, { -682, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00094E6900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 36447, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2539, 10, -2 } }, { 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 18341608235460190650", "10299344 5 14692571022518644132", "10319688 140 17345202099567836174", "10670039 82 9079125445020033263", "10674148 151 11887954338089955836", "10968037 39 18335420167013264829", "11089746 13 8070021151936139555", "11315181 36 18113620093179210361", "11719270 70 16805316683050032850", "11724838 91 17822010922232546836", "12236239 1 17968095283134065460", "12516196 113 18273214192385629889", "12596602 18 18262234426289006361", "12730499 353 17846499210804645590", "13533116 47 16877936097786626096", "13914758 101 12324232850007451780", "14123256 10 18259704501915966260", "14251732 16 18410573985193844144", "14251752 14 11024108746117709699", "14251764 18 18186239537331793332", "14251764 46 18410293613986616836", "14341114 176 17275102825447349680", "14617045 38 18201720643417596055", "14848160 23 13406798809372424700", "14933364 13 17632859715738366384", "15142383 8 12823297888674835690", "15183329 4 9727636111405406252", "15461852 350 13695879129028094090", "15537594 2 18411692188830938079", "18335252 98 18272937116035380310", "19377110 9 17894628111200531248", "20157964 124 15140681371970524856", "21095086 128 16415477159893221357", "21150785 3 17095525114747762084", "21267235 1 18411705400397876949", "21365058 27 16988565710003095142", "21521721 280 17131829898334310786", "21774942 28 13335000678240001191", "22224240 67 17458344152657627874", "22896161 15 18409167718643955260", "2297311 6 18060703866492955753", "23035841 295 17775283854819854990", "23081809 10 17749388114071051480", "23559900 14 18342449379252073609", "28498 318 10015591601698815544", "3009799 131 13334735730254883380", "335352 9 18409443680006440301", "34797466 226 17988928886056917092", "4325135 7 18186239528625638956", "5104073 3 18198340654479220491", "5207 217 17967535683608511162", "5381727 24 18407757037738072474", "5486654 2 18260548931157032858", "5758199 1 18333170561716878050", "59682541 35 18335983155611076472", "5969126 39 16298380249841089365", "59755656 520 13901901211742853317", "6328613 192 11239704315040069538", "9862886 166 17386012801377668611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44436, 10, -2 }, { 2391, 10, -2 }, { 155, 10, -2 }, { 108, 10, -2 }, { 4, 10, -2 }, { 16, 10, -2 }, { -14, 10, -2 }, { -22, 10, -2 }, { -5, 10, -2 }, { 134, 10, -2 }, { 1, 10, -2 }, { -104, 10, -2 }, { -23, 10, -2 }, { 9, 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 { 904602, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2624, 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 { 1, 72, 93, 121, 122, 7, 115, 33, 107, 102, 26, 30, 58, 106, 22, 109, 17, 50, 24, 96, 32, 23, 19, 97, 108, 56, 116, 38, 114, 9, 36, 14, 61, 81, 42, 53, 78, 35, 37, 75, 119, 8, 15, 18, 66, 88, 48, 70, 12, 43, 11, 118, 34, 40, 5, 63, 20, 111, 124, 110, 4, 3, 83, 105, 21, 2, 59, 90, 95, 89, 85, 27, 60, 28, 82, 16, 52, 41, 99, 10, 98, 6, 68, 100, 39, 25, 47, 120, 103, 73, 57, 91, 87, 64, 13, 76, 67, 117, 69, 44, 123, 112, 84, 31, 101, 92, 94, 113, 29, 51, 71, 77, 45, 49, 104, 80, 54, 55, 79, 74, 86, 65, 46, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "30", "1 -0.18", "10 0.11", "11 -0.01", "12 0.23", "13 -0.15", "14 -0.15", "15 0.41", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 1.2", "20 -0.14", "21 -0.15", "22 0.16", "23 1.16", "28 0.15", "29 0.15", "3 -0.33", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.65", "8 -0.65", "9 -0.62" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 11 13 14 16 17 18 rings", "6 9 15 19 20 21 22 rings" } } }, count { heavy-atom 23, 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 1 } }