PC-Compounds ::= { { id { id cid 70868394 }, 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 }, element { o, o, o, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 9, 17, 19, 35, 19, 6, 7, 8, 9, 10, 11, 12, 13, 10, 20, 11, 21, 22, 23, 24, 25, 15, 26, 16, 27, 15, 16, 19, 28, 29, 18, 30, 31, 32, 33, 34 }, order { single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, 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, 34, 35 }, conformers { { x { { 51147, 10, -4 }, { -59761, 10, -4 }, { -60904, 10, -4 }, { 2357, 10, -4 }, { 30057, 10, -4 }, { -12008, 10, -4 }, { 8967, 10, -4 }, { 9598, 10, -4 }, { 44863, 10, -4 }, { 22817, 10, -4 }, { 23447, 10, -4 }, { -1936, 10, -3 }, { -18507, 10, -4 }, { -39707, 10, -4 }, { -33209, 10, -4 }, { -32356, 10, -4 }, { 65306, 10, -4 }, { 71399, 10, -4 }, { -54144, 10, -4 }, { 372, 10, -3 }, { 4927, 10, -4 }, { 47854, 10, -4 }, { 48129, 10, -4 }, { 27831, 10, -4 }, { 29002, 10, -4 }, { -14771, 10, -4 }, { -1317, 10, -3 }, { -38557, 10, -4 }, { -37228, 10, -4 }, { 68535, 10, -4 }, { 68619, 10, -4 }, { 82322, 10, -4 }, { 68095, 10, -4 }, { 68176, 10, -4 }, { -69497, 10, -4 } }, y { { -311, 10, -4 }, { 11613, 10, -4 }, { -1072, 10, -3 }, { 177, 10, -4 }, { 607, 10, -4 }, { -44, 10, -4 }, { -11058, 10, -4 }, { 11628, 10, -4 }, { 836, 10, -4 }, { -10844, 10, -4 }, { 11843, 10, -4 }, { 11747, 10, -4 }, { -12049, 10, -4 }, { -472, 10, -4 }, { 11533, 10, -4 }, { -12263, 10, -4 }, { -14, 10, -3 }, { -1387, 10, -4 }, { -696, 10, -4 }, { -20085, 10, -4 }, { 205, 10, -2 }, { 10223, 10, -4 }, { -739, 10, -3 }, { -19652, 10, -4 }, { 2079, 10, -3 }, { 21266, 10, -4 }, { -21417, 10, -4 }, { 20926, 10, -4 }, { -21704, 10, -4 }, { 9257, 10, -4 }, { -8503, 10, -4 }, { -1289, 10, -4 }, { 6837, 10, -4 }, { -10681, 10, -4 }, { 11351, 10, -4 } }, z { { -447, 10, -3 }, { -1977, 10, -4 }, { -6049, 10, -4 }, { 3199, 10, -4 }, { 6485, 10, -4 }, { 1499, 10, -4 }, { 8164, 10, -4 }, { -121, 10, -4 }, { 8238, 10, -4 }, { 9807, 10, -4 }, { 1521, 10, -4 }, { 2723, 10, -4 }, { -1371, 10, -4 }, { -1788, 10, -4 }, { 108, 10, -3 }, { -3014, 10, -4 }, { -3312, 10, -4 }, { -17114, 10, -4 }, { -3499, 10, -4 }, { 11169, 10, -4 }, { -4308, 10, -4 }, { 13071, 10, -4 }, { 14721, 10, -4 }, { 13729, 10, -4 }, { -1166, 10, -4 }, { 5249, 10, -4 }, { -2722, 10, -4 }, { 2185, 10, -4 }, { -5312, 10, -4 }, { 1308, 10, -4 }, { 2946, 10, -4 }, { -1659, 10, -3 }, { -23545, 10, -4 }, { -21926, 10, -4 }, { -3149, 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 "04395DAA00000001" }, { 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 { 582279, 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 { 30505, 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 { "10366900 7 18113052740161715721", "106641 1 10375861966912285902", "10968037 39 18333449846276085127", "11315181 36 17775288282746488720", "11524674 6 15697997452969202079", "12236239 1 18261106361708025275", "12390115 104 18128822945693246233", "12670543 26 18410578358203729038", "13288520 33 18131914866794897161", "13533116 47 15719659984427096344", "13668630 136 16415483748837394062", "13685833 64 16415483748911168742", "14123256 10 18187085057678786006", "15048467 5 16153429459035354830", "15183329 4 18342183237493011358", "17834072 8 18343022194581317108", "18681886 176 18343013432568627560", "200 152 18413099572599246929", "20612939 158 17968101966641709892", "21150785 3 17531249486644296382", "21267235 1 18411984697910473675", "21641784 216 17240771619053656028", "220451 1 18187361021827646147", "22224240 67 11241972603006285528", "2297311 6 18131635577518904793", "23035841 295 18342738507554232090", "23402539 116 18059564802875107509", "23402655 69 18261384516859768737", "23536379 177 16558752308501247512", "23557571 272 17846501404609962520", "23559900 14 18130498747115551016", "26918003 58 12319732596597311533", "29717793 49 18131355219929977980", "3004659 81 18410291432671101936", "33382 64 16558758875891579534", "335352 9 18411978062428900061", "34797466 226 17775285002219824832", "3545911 37 18410571790702848323", "4463277 17 18335419075717317536", "465052 167 14908181967428879748", "5104073 3 18336539525563766185", "542803 24 17313099748237613609", "59755656 215 18202566159548989822", "59755656 520 17167858681767234203", "6438161 24 18271806762780877430" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3734, 10, -1 }, { 1609, 10, -2 }, { 13, 10, -1 }, { 97, 10, -2 }, { 946, 10, -2 }, { 2, 10, -2 }, { -16, 10, -2 }, { -21, 10, -2 }, { -667, 10, -2 }, { -96, 10, -2 }, { 8, 10, -2 }, { 14, 10, -1 }, { -13, 10, -2 }, { -33, 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 { 797245, 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 { 2086, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 4, 3, 2 } } } } }, 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 { "25", "1 -0.56", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.15", "17 0.28", "19 0.63", "2 -0.65", "20 0.15", "21 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "35 0.5", "5 -0.14", "7 -0.15", "8 -0.15", "9 0.42" } }, { 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 { 5, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 2 3 19 anion", "6 4 5 7 8 10 11 rings", "6 6 12 13 14 15 16 rings" } } }, count { heavy-atom 19, 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 } } }