PC-Compounds ::= { { id { id cid 57412038 }, 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 }, element { s, o, o, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 15, 15, 17, 17, 18, 18, 20, 21, 21, 21 }, aid2 { 9, 16, 14, 19, 21, 14, 15, 25, 10, 16, 16, 29, 30, 19, 20, 11, 12, 14, 10, 11, 13, 22, 13, 23, 24, 17, 18, 19, 26, 20, 27, 28, 31, 32, 33 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { -5067, 10, -3 }, { 2859, 10, -4 }, { 5726, 10, -3 }, { 11865, 10, -4 }, { -51099, 10, -4 }, { -72129, 10, -4 }, { 53345, 10, -4 }, { -12015, 10, -4 }, { -35624, 10, -4 }, { -37863, 10, -4 }, { -22764, 10, -4 }, { -13997, 10, -4 }, { -26824, 10, -4 }, { 1417, 10, -4 }, { 25816, 10, -4 }, { -58649, 10, -4 }, { 3473, 10, -3 }, { 3065, 10, -3 }, { 48275, 10, -4 }, { 44376, 10, -4 }, { 71038, 10, -4 }, { -21334, 10, -4 }, { -5914, 10, -4 }, { -28277, 10, -4 }, { 9493, 10, -4 }, { 31248, 10, -4 }, { 24551, 10, -4 }, { 48666, 10, -4 }, { -7724, 10, -3 }, { -77614, 10, -4 }, { 76863, 10, -4 }, { 73323, 10, -4 }, { 73991, 10, -4 } }, y { { 12222, 10, -4 }, { 20464, 10, -4 }, { -16251, 10, -4 }, { -93, 10, -3 }, { -12366, 10, -4 }, { -3288, 10, -4 }, { 6364, 10, -4 }, { 2662, 10, -4 }, { 5001, 10, -4 }, { -8234, 10, -4 }, { 10641, 10, -4 }, { -10526, 10, -4 }, { -16078, 10, -4 }, { 8254, 10, -4 }, { 1521, 10, -4 }, { -2473, 10, -4 }, { -8988, 10, -4 }, { 1445, 10, -3 }, { -6065, 10, -4 }, { 16324, 10, -4 }, { -12704, 10, -4 }, { 20939, 10, -4 }, { -16858, 10, -4 }, { -26364, 10, -4 }, { -10653, 10, -4 }, { -1918, 10, -3 }, { 23225, 10, -4 }, { 2621, 10, -3 }, { -11818, 10, -4 }, { 4601, 10, -4 }, { -21836, 10, -4 }, { -5823, 10, -4 }, { -8408, 10, -4 } }, z { { 6216, 10, -4 }, { -3785, 10, -4 }, { 3566, 10, -4 }, { -352, 10, -4 }, { -1561, 10, -4 }, { 4192, 10, -4 }, { 142, 10, -4 }, { -2048, 10, -4 }, { 1885, 10, -4 }, { -2031, 10, -4 }, { 1947, 10, -4 }, { -5985, 10, -4 }, { -6022, 10, -4 }, { -2071, 10, -4 }, { -185, 10, -4 }, { 2609, 10, -4 }, { 167, 10, -3 }, { -1875, 10, -4 }, { 1754, 10, -4 }, { -1634, 10, -4 }, { 3568, 10, -4 }, { 5096, 10, -4 }, { -9534, 10, -4 }, { -9202, 10, -4 }, { 1413, 10, -4 }, { 3014, 10, -4 }, { -3373, 10, -4 }, { -2905, 10, -4 }, { 2174, 10, -4 }, { 7454, 10, -4 }, { 5109, 10, -4 }, { 11776, 10, -4 }, { -6064, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "036C09C600000005" }, { 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 { 637447, 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 { 35593, 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 { "10299344 5 18410578391798459338", "11089746 13 16988836181347081681", "11315181 36 18343585148761335553", "11524674 6 16845570920028409375", "12107183 9 17763466114760352705", "12166972 35 18114185241671000236", "12236239 1 18410576201655392697", "12516196 113 18273494584998881624", "12616971 3 18272926150609256132", "13167823 11 18410008849386827738", "13288520 33 18408603661005521117", "13533116 47 18410854361181114634", "13551218 46 18412544280008538119", "13685833 64 18261111863846110922", "13862211 1 18341893013440929167", "14123256 10 10809346637264054915", "1420 363 17240203239696711841", "14251764 18 18272088313795017340", "14251764 46 17989205936810734415", "14341114 176 18411983572375970864", "14350574 20 18040714754090401102", "15196674 1 18411699910849222636", "17844677 252 18335988601076135324", "1813 80 17458348528543838612", "19141452 34 18342173409948507407", "19489759 90 16558752304327670947", "20281389 69 18342458149269310873", "21150785 3 15285362817082727110", "21267235 1 18408889512437920286", "21792934 111 18343010086974207697", "22224240 67 16773789299303846478", "23035841 295 18408041805599009795", "23402539 116 17917989495375942981", "23522609 53 18118997765733154732", "23536379 177 18411138034806534497", "23559900 14 18270391827625735529", "23569943 247 17460588130751007418", "3004659 81 18334858312355605704", "335352 9 18411418418840531127", "34797466 226 17060066994376221500", "351380 3 18187361009137955370", "3545911 37 18343303673642147876", "4073 2 18042409200203556770", "4214541 1 18411981342902971813", "4325135 7 18261396667939486500", "4463277 17 18408603673584714741", "465052 167 18411704288022459534", "5104073 3 18271528692504489729", "542803 24 17775568649727144621", "559249 180 18410571756517111679", "59682541 52 11747211304953032528", "59755656 520 17676486163959937011", "9965369 4 18341895177977793817" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40436, 10, -2 }, { 1762, 10, -2 }, { 173, 10, -2 }, { 7, 10, -1 }, { 426, 10, -2 }, { 19, 10, -2 }, { 0, 10, 0 }, { -472, 10, -2 }, { 332, 10, -2 }, { 83, 10, -2 }, { -11, 10, -2 }, { -15, 10, -2 }, { -2, 10, -2 }, { -92, 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 { 87407, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2245, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 5, 18, 13, 25, 16, 7, 24, 11, 14, 22, 8, 6, 4, 19, 15, 2, 12, 17, 23, 21, 9, 20, 3, 26, 10, 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 { "30", "1 -0.08", "10 0.23", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.54", "15 0.12", "16 0.46", "17 -0.15", "18 -0.15", "19 0.39", "2 -0.57", "20 0.16", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.36", "30 0.4", "4 -0.55", "5 -0.57", "6 -0.88", "7 -0.62", "8 0.09", "9 0.04" } }, { 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 { 4, 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 { "7", "1 2 acceptor", "1 4 donor", "1 6 donor", "3 5 6 16 cation", "5 1 5 9 10 16 rings", "6 7 15 17 18 19 20 rings", "6 8 9 10 11 12 13 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 11 } } }