PC-Compounds ::= { { id { id cid 52907922 }, 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 }, element { f, f, f, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 14, 14, 14, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 15, 15, 15, 13, 17, 12, 16, 10, 12, 25, 13, 16, 26, 11, 13, 15, 23, 24, 12, 17, 16, 18, 19, 27, 20, 28, 21, 29, 22, 30, 22, 31, 32 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 5256, 10, -3 }, { 63693, 10, -4 }, { 43997, 10, -4 }, { -2884, 10, -4 }, { 38343, 10, -4 }, { -18027, 10, -4 }, { 31828, 10, -4 }, { -19089, 10, -4 }, { 5001, 10, -4 }, { 45084, 10, -4 }, { 15402, 10, -4 }, { 29042, 10, -4 }, { -55, 10, -2 }, { -3898, 10, -3 }, { 51334, 10, -4 }, { -24557, 10, -4 }, { 10659, 10, -4 }, { -44739, 10, -4 }, { -47055, 10, -4 }, { -58573, 10, -4 }, { -60889, 10, -4 }, { -66648, 10, -4 }, { 4414, 10, -3 }, { 51345, 10, -4 }, { 24036, 10, -4 }, { -25174, 10, -4 }, { 15036, 10, -4 }, { -38632, 10, -4 }, { -43084, 10, -4 }, { -63059, 10, -4 }, { -67191, 10, -4 }, { -77422, 10, -4 } }, y { { 4435, 10, -4 }, { 18142, 10, -4 }, { 23821, 10, -4 }, { -25541, 10, -4 }, { -19132, 10, -4 }, { 13633, 10, -4 }, { 2248, 10, -4 }, { -8715, 10, -4 }, { -555, 10, -3 }, { 7316, 10, -4 }, { -14332, 10, -4 }, { -10876, 10, -4 }, { -12713, 10, -4 }, { 4952, 10, -4 }, { 13465, 10, -4 }, { 3761, 10, -4 }, { -26482, 10, -4 }, { 17399, 10, -4 }, { -6361, 10, -4 }, { 18536, 10, -4 }, { -5227, 10, -4 }, { 7222, 10, -4 }, { 148, 10, -2 }, { -854, 10, -4 }, { 8658, 10, -4 }, { -16099, 10, -4 }, { -36028, 10, -4 }, { 26336, 10, -4 }, { -1619, 10, -3 }, { 28226, 10, -4 }, { -14017, 10, -4 }, { 8107, 10, -4 } }, z { { -11917, 10, -4 }, { 875, 10, -4 }, { -6561, 10, -4 }, { -4701, 10, -4 }, { 1399, 10, -4 }, { 5937, 10, -4 }, { 7575, 10, -4 }, { -1138, 10, -4 }, { 2347, 10, -4 }, { 10313, 10, -4 }, { 688, 10, -4 }, { 3201, 10, -4 }, { -975, 10, -4 }, { 763, 10, -4 }, { -1956, 10, -4 }, { 2182, 10, -4 }, { -359, 10, -3 }, { -1775, 10, -4 }, { 1925, 10, -4 }, { -3151, 10, -4 }, { 549, 10, -4 }, { -1989, 10, -4 }, { 1824, 10, -3 }, { 14036, 10, -4 }, { 878, 10, -3 }, { -4545, 10, -4 }, { -6107, 10, -4 }, { -2772, 10, -4 }, { 4274, 10, -4 }, { -5135, 10, -4 }, { 154, 10, -3 }, { -3042, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03274F9200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 393219, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30447, 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 18186240641201523379", "10591671 39 18337116756162113447", "10595046 47 18340483383873670595", "10670039 82 18130797711531621104", "10730089 47 10519695696801078733", "10835480 77 18334851668279121605", "12596602 18 17385720305382962217", "12633257 1 15574998433186709380", "12730499 353 18201726145360574206", "12760667 363 8502381022631230931", "12838862 33 18339906208815154344", "13899415 154 17489586766897180241", "14251732 16 18334015008501829795", "14251764 30 12895063064027527125", "14257110 125 18410575098017583144", "14528608 73 18343299258426187141", "14774955 27 18409444769688118215", "14931854 50 17988935474505399400", "15142526 21 17823135795125332440", "15183329 4 15554452898442915332", "15196674 1 18411980226580415283", "15322687 12 18270959158778329272", "15342168 16 18408039628308943374", "15961568 22 18186803560595016261", "17844677 252 18267871584113781227", "17980427 23 17968098659653814927", "19784866 240 9511465545310280067", "20567600 234 16588031237828241007", "21049683 271 18342453786347741057", "221357 26 17346601863615833248", "23272321 79 18410009940609175271", "23559900 14 17980757143730207243", "239999 70 18200031712006155823", "245318 6 17751096901111845732", "2838139 119 18411129268920746908", "335352 9 18411984646845782494", "3472631 163 18339929332987186908", "34797466 226 18131639950343952879", "4073 2 18260552204223085571", "4325135 7 18411416233245314367", "474 4 18408042905237140674", "5104073 3 18263085410372911875", "53794403 172 18124591135643842672", "5486654 2 18272931644062454747", "59682541 35 18334584581616504091", "59682541 52 16917077611886174868", "6327066 14 18339922718610943732", "67856867 119 18263640663165020739", "7808743 9 18338793519736590650", "7970288 3 9367356924614570364", "960060 61 12463565214337495050" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39838, 10, -2 }, { 1691, 10, -2 }, { 251, 10, -2 }, { 77, 10, -2 }, { 319, 10, -2 }, { 45, 10, -2 }, { 0, 10, 0 }, { -1077, 10, -2 }, { -1, 10, 0 }, { -203, 10, -2 }, { -4, 10, -1 }, { -54, 10, -2 }, { -1, 10, -1 }, { -7, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 851867, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2222, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 39, 27, 16, 43, 20, 41, 11, 33, 23, 15, 19, 26, 45, 9, 38, 31, 14, 40, 28, 36, 7, 42, 25, 44, 30, 18, 32, 13, 8, 34, 29, 10, 5, 35, 2, 22, 24, 17, 12, 6, 21, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 -0.34", "10 0.3", "11 0.14", "12 0.72", "13 0.54", "14 0.09", "15 1.02", "16 0.54", "17 -0.01", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "25 0.37", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "4 -0.28", "5 -0.57", "6 -0.57", "7 -0.73", "8 -0.49", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 4 9 11 13 17 rings", "6 14 18 19 20 21 22 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 6 } } }