PC-Compounds ::= { { id { id cid 54713515 }, 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 }, element { s, f, f, f, o, o, n, n, 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, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 18, 19, 21, 22, 23 }, aid2 { 17, 19, 20, 20, 20, 21, 36, 22, 10, 17, 18, 22, 34, 10, 13, 14, 15, 16, 12, 17, 18, 16, 20, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 19, 21, 23, 23, 35 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -6926, 10, -4 }, { 13742, 10, -4 }, { -4297, 10, -4 }, { -4303, 10, -4 }, { -3702, 10, -3 }, { -46634, 10, -4 }, { 17858, 10, -4 }, { -24521, 10, -4 }, { 40513, 10, -4 }, { 25802, 10, -4 }, { -1084, 10, -4 }, { 778, 10, -3 }, { 47375, 10, -4 }, { 4731, 10, -3 }, { 44563, 10, -4 }, { 21478, 10, -4 }, { 4664, 10, -4 }, { -15318, 10, -4 }, { -19869, 10, -4 }, { 3286, 10, -4 }, { -33645, 10, -4 }, { -38186, 10, -4 }, { -42566, 10, -4 }, { 46411, 10, -4 }, { 4293, 10, -3 }, { 58097, 10, -4 }, { 42822, 10, -4 }, { 46337, 10, -4 }, { 58032, 10, -4 }, { 40637, 10, -4 }, { 40596, 10, -4 }, { 5545, 10, -3 }, { 28539, 10, -4 }, { -21093, 10, -4 }, { -5325, 10, -3 }, { -46729, 10, -4 } }, y { { 25525, 10, -4 }, { -3367, 10, -3 }, { -28221, 10, -4 }, { -28227, 10, -4 }, { 31091, 10, -4 }, { -1557, 10, -3 }, { 15836, 10, -4 }, { -9022, 10, -4 }, { 7589, 10, -4 }, { 4922, 10, -4 }, { 318, 10, -4 }, { -10655, 10, -4 }, { 1399, 10, -4 }, { 1455, 10, -4 }, { 22688, 10, -4 }, { -8217, 10, -4 }, { 12995, 10, -4 }, { 139, 10, -3 }, { 14421, 10, -4 }, { -24929, 10, -4 }, { 17778, 10, -4 }, { -6632, 10, -4 }, { 7737, 10, -4 }, { -9508, 10, -4 }, { 5355, 10, -4 }, { 3679, 10, -4 }, { 5455, 10, -4 }, { -9451, 10, -4 }, { 373, 10, -3 }, { 27793, 10, -4 }, { 27832, 10, -4 }, { 2395, 10, -3 }, { -16447, 10, -4 }, { -18564, 10, -4 }, { 9615, 10, -4 }, { 31724, 10, -4 } }, z { { 39, 10, -4 }, { 14, 10, -4 }, { 10861, 10, -4 }, { -10827, 10, -4 }, { 0, 10, 0 }, { -44, 10, -4 }, { 28, 10, -4 }, { -11, 10, -4 }, { -2, 10, -3 }, { 1, 10, -3 }, { 17, 10, -4 }, { 8, 10, -4 }, { 12535, 10, -4 }, { -12636, 10, -4 }, { 4, 10, -4 }, { 2, 10, -4 }, { 28, 10, -4 }, { 8, 10, -4 }, { 12, 10, -4 }, { 15, 10, -4 }, { -2, 10, -4 }, { -23, 10, -4 }, { -19, 10, -4 }, { 12821, 10, -4 }, { 21744, 10, -4 }, { 12733, 10, -4 }, { -21805, 10, -4 }, { -12967, 10, -4 }, { -12877, 10, -4 }, { 8877, 10, -4 }, { -8828, 10, -4 }, { -18, 10, -4 }, { -11, 10, -4 }, { -16, 10, -4 }, { -32, 10, -4 }, { -12, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342DCAB00000001" }, { 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 { 559663, 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 { 40741, 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 17401769022074079458", "10498660 4 18410012100429592884", "10616163 171 18411139104538227589", "10906281 52 18261972798936568297", "10967382 1 18410575058909105889", "1100329 8 18050285061837897843", "11578080 2 16808411661783842375", "12236239 1 17894628158977927608", "12390115 104 18271541843848070864", "12403814 3 17531235205967818668", "12592029 89 18409169887528632634", "12788726 201 18048875501090583466", "12839892 36 18337373955867694474", "13140716 1 17977379765593546034", "138480 1 17689997838735548066", "13862211 1 18338510949469496195", "14178342 30 18338514127877307217", "14223421 5 18121217584829164493", "14251751 93 18272083915943685447", "14787075 74 18201154476623178241", "14790565 3 18338525226015115404", "15042514 8 18193557993620924595", "15196674 1 18410856542475790116", "15209289 33 18342738567557147657", "15536298 74 18270963419068855526", "16752209 62 18410296938708106776", "16945 1 18338797930525318790", "17349148 13 18113902671213468780", "17980427 23 17676216779041656829", "19591789 44 18411981381673468692", "20028762 73 17985829474120981599", "20510252 161 18271810146080762216", "20905425 154 18269276750935953119", "21267235 1 18410583911211288317", "21421861 104 17754173085484927409", "21524375 3 18410290298630735914", "22182313 1 18268737002628499422", "22393880 68 18268997496457165806", "23227448 37 18197497548579146044", "2334 1 18411136917988358765", "23366157 5 17898013425834979002", "23402539 116 18341886437297340420", "23558518 356 17540251377821009136", "23559900 14 18124589774106755546", "2748010 2 18339089198032745719", "2871803 45 18411695504782437335", "335352 9 18410573938650739740", "34934 24 18340199684019563093", "350125 39 18265052423647422222", "352729 6 18265062503329140886", "43471831 8 18336543828825726698", "474229 33 18410572932990140579", "4990 188 18059583455786218484", "5104073 3 18337954485022018929", "58051976 378 18340764853843368125", "59755656 215 18410012139690635303", "6138700 20 18194971743169569974", "633830 44 18272649022166342468", "7364860 26 18052536565172219598", "9709674 26 18410300193876826086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43366, 10, -2 }, { 902, 10, -2 }, { 335, 10, -2 }, { 81, 10, -2 }, { 209, 10, -2 }, { 138, 10, -2 }, { 0, 10, 0 }, { -337, 10, -2 }, { 1, 10, -2 }, { -118, 10, -2 }, { 0, 10, 0 }, { 69, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 946308, 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 { 2417, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, 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 { "23", "1 -0.08", "10 0.17", "12 -0.14", "16 -0.15", "17 0.3", "18 0.06", "19 -0.01", "2 -0.34", "20 1.16", "21 0.12", "22 0.62", "23 -0.14", "3 -0.34", "33 0.15", "34 0.37", "35 0.15", "36 0.45", "4 -0.34", "5 -0.53", "6 -0.57", "7 -0.57", "8 -0.49", "9 0.14" } }, { 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 { 2, 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 { "8", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "4 9 13 14 15 hydrophobe", "5 1 11 17 18 19 rings", "6 7 10 11 12 16 17 rings", "6 8 18 19 21 22 23 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 9 } } }