PC-Compounds ::= { { id { id cid 204386 }, 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, 38 }, element { o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 4, 28, 3, 7, 25, 4, 5, 20, 8, 9, 6, 21, 22, 7, 23, 24, 26, 27, 10, 12, 11, 13, 14, 29, 15, 30, 16, 31, 17, 32, 18, 33, 19, 34, 18, 35, 19, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 5, below 20, parity any, type tetrahedral } }, 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, 38 }, conformers { { x { { -261, 10, -4 }, { 10872, 10, -4 }, { -643, 10, -4 }, { -44, 10, -4 }, { -12362, 10, -4 }, { -7781, 10, -4 }, { 7178, 10, -4 }, { -12525, 10, -4 }, { 12756, 10, -4 }, { -13798, 10, -4 }, { 14338, 10, -4 }, { -21748, 10, -4 }, { 2193, 10, -3 }, { -25094, 10, -4 }, { 25922, 10, -4 }, { -33045, 10, -4 }, { 33515, 10, -4 }, { -34718, 10, -4 }, { 35509, 10, -4 }, { -1057, 10, -4 }, { -21514, 10, -4 }, { -14698, 10, -4 }, { -9888, 10, -4 }, { -12973, 10, -4 }, { 12148, 10, -4 }, { 1285, 10, -3 }, { 9276, 10, -4 }, { 8858, 10, -4 }, { -6411, 10, -4 }, { 6989, 10, -4 }, { -20817, 10, -4 }, { 20724, 10, -4 }, { -26401, 10, -4 }, { 27479, 10, -4 }, { -40548, 10, -4 }, { 40912, 10, -4 }, { -43516, 10, -4 }, { 44511, 10, -4 } }, y { { -6241, 10, -4 }, { -24696, 10, -4 }, { -16267, 10, -4 }, { -2905, 10, -4 }, { -24923, 10, -4 }, { -39167, 10, -4 }, { -38125, 10, -4 }, { 5441, 10, -4 }, { 5362, 10, -4 }, { 10165, 10, -4 }, { 1698, 10, -3 }, { 7729, 10, -4 }, { 688, 10, -4 }, { 17717, 10, -4 }, { 24461, 10, -4 }, { 1528, 10, -3 }, { 817, 10, -3 }, { 20274, 10, -4 }, { 20056, 10, -4 }, { -14961, 10, -4 }, { -2256, 10, -3 }, { -2411, 10, -3 }, { -45656, 10, -4 }, { -43293, 10, -4 }, { -24877, 10, -4 }, { -45824, 10, -4 }, { -39218, 10, -4 }, { -7617, 10, -4 }, { 8238, 10, -4 }, { 20492, 10, -4 }, { 3995, 10, -4 }, { -8006, 10, -4 }, { 216, 10, -2 }, { 33714, 10, -4 }, { 17268, 10, -4 }, { 4837, 10, -4 }, { 26151, 10, -4 }, { 259, 10, -2 } }, z { { 18238, 10, -4 }, { 241, 10, -4 }, { -3021, 10, -4 }, { 4174, 10, -4 }, { 1359, 10, -4 }, { -1534, 10, -4 }, { -418, 10, -3 }, { 698, 10, -4 }, { 1849, 10, -4 }, { -12107, 10, -4 }, { 8947, 10, -4 }, { 10578, 10, -4 }, { -7198, 10, -4 }, { -15255, 10, -4 }, { 6846, 10, -4 }, { 7428, 10, -4 }, { -9298, 10, -4 }, { -5489, 10, -4 }, { -2276, 10, -4 }, { -13928, 10, -4 }, { -4177, 10, -4 }, { 12035, 10, -4 }, { 7038, 10, -4 }, { -10251, 10, -4 }, { 10363, 10, -4 }, { 1139, 10, -4 }, { -14881, 10, -4 }, { 21318, 10, -4 }, { -19816, 10, -4 }, { 16117, 10, -4 }, { 20712, 10, -4 }, { -13507, 10, -4 }, { -25314, 10, -4 }, { 12317, 10, -4 }, { 15026, 10, -4 }, { -16521, 10, -4 }, { -7942, 10, -4 }, { -3939, 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 "00031E6200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 650757, 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 { 35525, 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 { "1 1 18337672992733348684", "10165383 225 18265360376375398068", "10871710 139 17106525943242836420", "1100329 8 18267306439485598662", "11101153 10 17109600217026527708", "11322862 65 18269006442921632782", "11578080 2 12303798602556929762", "11582403 64 17026517527527078317", "116883 192 17764028364565532502", "11833330 49 17760077819260481368", "12173636 292 18340771532660301893", "12553582 1 17259354262921194235", "12730499 353 18337680702959767921", "13004483 165 17619058873546551546", "13140716 1 18410854335179299826", "13681431 1 17688299093159390162", "13911987 19 17759827852460254470", "13955234 65 18195245512742453353", "14022347 108 17469330687201054946", "14817 1 10905979785072011785", "14955137 171 18195243309039453042", "15309172 13 18408890633087274577", "15490181 7 18336547204580188242", "15502722 9 18194119616740064229", "16945 1 18195530289831511536", "17134986 127 18408599245199295036", "17357779 13 17551499377124593951", "1813 80 17051336575646072751", "18186145 218 18343026570889871252", "18785283 64 18118980100072924633", "19591789 44 18411427219181255251", "19765921 60 18131344194142404049", "20600515 1 17116645887024664510", "21041028 32 17331409666325237273", "21285901 2 17840593921923437599", "21304303 282 17404242751015429724", "21524375 3 18259981578419053992", "2255824 54 18053658084418187855", "22907989 373 17977103783933001876", "23114952 82 17755587044590469829", "23419403 2 17106558576324716858", "23557571 272 17545878691063751380", "23598291 2 17269487439402609065", "238 59 18046603656442728901", "25 1 18341338794702762036", "2748010 2 18337688476222410326", "3060560 45 18338509729651194893", "350125 39 18410014350976469178", "3729539 64 17978260191514924014", "458136 41 18338813208151434065", "495365 180 18120353398913285573", "5845 1 10574143357562241545", "633830 44 17987812821066363605", "6442390 28 18339652230075874809", "7364860 26 18049439249490924013", "81228 2 17831018296705182346", "8272917 22 18053388704301835369", "84936 182 18199743639912004385", "90316 7 17402591443606302714" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38016, 10, -2 }, { 494, 10, -2 }, { 434, 10, -2 }, { 122, 10, -2 }, { 144, 10, -2 }, { 573, 10, -2 }, { -3, 10, -2 }, { -534, 10, -2 }, { 69, 10, -2 }, { -97, 10, -2 }, { 39, 10, -2 }, { -33, 10, -2 }, { -49, 10, -2 }, { 57, 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 { 830211, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2063, 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, 6, 11, 4, 9, 2, 8, 10, 5, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.68", "10 -0.15", "11 -0.15", "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 -0.9", "25 0.36", "28 0.4", "29 0.15", "3 0.27", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.57", "7 0.27", "8 -0.14", "9 -0.14" } }, { 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 { 4, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 cation", "1 2 donor", "5 2 3 5 6 7 rings", "6 8 10 12 14 16 18 rings", "6 9 11 13 15 17 19 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }