PC-Compound ::= { id { id cid 833678 }, 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, 36, 37 }, element { n, n, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 5, 6, 26, 6, 7, 5, 7, 9, 6, 8, 22, 23, 10, 12, 11, 24, 25, 13, 14, 15, 27, 17, 18, 16, 28, 15, 29, 16, 30, 31, 32, 19, 33, 20, 34, 21, 35, 21, 36, 37 }, order { single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 36, 37 }, conformers { { x { { -6211, 10, -4 }, { -5458, 10, -4 }, { -26733, 10, -4 }, { 15057, 10, -4 }, { -20027, 10, -4 }, { 204, 10, -4 }, { -19406, 10, -4 }, { 22783, 10, -4 }, { -40627, 10, -4 }, { -27082, 10, -4 }, { 37756, 10, -4 }, { -26039, 10, -4 }, { -47546, 10, -4 }, { -47024, 10, -4 }, { -40803, 10, -4 }, { -39763, 10, -4 }, { 44413, 10, -4 }, { 44582, 10, -4 }, { 58251, 10, -4 }, { 5842, 10, -3 }, { 65254, 10, -4 }, { 17535, 10, -4 }, { 17728, 10, -4 }, { 19831, 10, -4 }, { 19967, 10, -4 }, { -1282, 10, -4 }, { -21978, 10, -4 }, { -20549, 10, -4 }, { -58251, 10, -4 }, { -57715, 10, -4 }, { -46282, 10, -4 }, { -4483, 10, -3 }, { 39042, 10, -4 }, { 39344, 10, -4 }, { 63573, 10, -4 }, { 63873, 10, -4 }, { 76028, 10, -4 } }, y { { 12061, 10, -4 }, { -11846, 10, -4 }, { 54, 10, -4 }, { 239, 10, -4 }, { 12337, 10, -4 }, { -137, 10, -4 }, { -11922, 10, -4 }, { -255, 10, -4 }, { -217, 10, -4 }, { 24326, 10, -4 }, { -7, 10, -3 }, { -24153, 10, -4 }, { 11948, 10, -4 }, { -12639, 10, -4 }, { 2411, 10, -3 }, { -24504, 10, -4 }, { 12082, 10, -4 }, { -12055, 10, -4 }, { 12254, 10, -4 }, { -11884, 10, -4 }, { 271, 10, -4 }, { 9322, 10, -4 }, { -829, 10, -3 }, { 8165, 10, -4 }, { -9215, 10, -4 }, { 20864, 10, -4 }, { 33867, 10, -4 }, { -33493, 10, -4 }, { 12057, 10, -4 }, { -13185, 10, -4 }, { 33447, 10, -4 }, { -34061, 10, -4 }, { 21465, 10, -4 }, { -21566, 10, -4 }, { 21718, 10, -4 }, { -21214, 10, -4 }, { 403, 10, -4 } }, z { { 4291, 10, -4 }, { 4191, 10, -4 }, { 472, 10, -4 }, { 7954, 10, -4 }, { 1794, 10, -4 }, { 5358, 10, -4 }, { 168, 10, -3 }, { -5146, 10, -4 }, { -204, 10, -3 }, { 628, 10, -4 }, { -3248, 10, -4 }, { 367, 10, -4 }, { -3179, 10, -4 }, { -3311, 10, -4 }, { -1852, 10, -4 }, { -2112, 10, -4 }, { -2902, 10, -4 }, { -1887, 10, -4 }, { -1153, 10, -4 }, { -136, 10, -4 }, { 231, 10, -4 }, { 13577, 10, -4 }, { 14315, 10, -4 }, { -11556, 10, -4 }, { -10843, 10, -4 }, { 5204, 10, -4 }, { 1637, 10, -4 }, { 1266, 10, -4 }, { -5112, 10, -4 }, { -5247, 10, -4 }, { -2757, 10, -4 }, { -3117, 10, -4 }, { -395, 10, -3 }, { -214, 10, -3 }, { -861, 10, -4 }, { 947, 10, -4 }, { 1597, 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 "000CB88E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 648072, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30531, 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 { "10411042 1 18122343751789461551", "10595046 47 18335984255138294310", "10835480 77 18271800238050295528", "11315181 36 18113901593492902900", "11524674 6 16415481579699906215", "12107183 9 17831292801435508954", "12236239 1 17967249793468730162", "12616971 3 17167870772294837852", "12821665 9 18190749819912712220", "13073987 5 18334856121748497554", "13167823 11 18408884036412958450", "13288520 33 18341895225317515887", "13911987 19 16845293877874646148", "14508225 48 18266728255599228933", "14790565 3 17765723421197663825", "15183329 4 18336263462261606778", "15196674 1 18410575089443342916", "15250474 111 18262223461581235594", "15788980 27 18333454244417515858", "17844677 252 18411144662262987736", "18681886 176 18341610443685271562", "18927931 339 18410864282334288695", "19489759 90 18408040719241127202", "19958102 18 18334853866426846630", "200 152 17346599672944764722", "20300324 65 18410575102080422473", "20511986 3 18260533533804622134", "20871999 31 18411415124658487601", "21236236 1 18412826889241210419", "21267235 1 18337111276316860091", "21315763 129 18410854382877613860", "2297311 6 18341054103043122251", "23081809 10 17822013112607760918", "23402539 116 18409445890764305364", "23536379 177 18408322177333478330", "23557571 272 18343308080141528012", "23559900 14 18342730845164063584", "3004659 81 18408605830280731066", "335352 9 18411978084088041077", "34797466 226 17845665853868215252", "3545911 37 18411421692053938140", "4073 2 18041285448118154130", "4214541 1 18410575076426741124", "441001 317 18410011035240455288", "5104073 3 18412263935114115986", "5283173 99 18411980239381298000", "531348 171 18343300349058496775", "542803 24 17531250560918818292", "559249 180 18336824195901516906", "6327066 14 17972028155472367381", "67856867 119 18263084473906854828", "6823239 73 18201987863856736040", "7495541 125 17846495976425045024", "9709674 26 18340778065516575214", "9971528 1 17748829622958068644", "9981440 41 18334019375983066467" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42221, 10, -2 }, { 15, 10, 0 }, { 244, 10, -2 }, { 71, 10, -2 }, { 2079, 10, -2 }, { 1, 10, -2 }, { -2, 10, -2 }, { -2, 10, -1 }, { 182, 10, -2 }, { -344, 10, -2 }, { 9, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { -9, 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 { 942913, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2191, 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 "2010.05.05" }, value ivec { 1, 8, 7, 2, 9, 4, 3, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "31", "1 -0.55", "10 -0.15", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.63", "20 -0.15", "21 -0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.06", "5 0.1", "6 0.44", "7 0.18", "8 0.14" } }, { 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 { 32, 10, -1 } }, { 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 { "6", "1 1 donor", "3 1 2 6 cation", "6 1 2 3 5 6 7 rings", "6 11 17 18 19 20 21 rings", "6 3 5 9 10 13 15 rings", "6 3 7 9 12 14 16 rings" } } }, count { heavy-atom 21, 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 } }