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BRPSYD10_KAGGUV_8_20_5_opt.xyz,[H]c1nc(-c2c([H])c(Br)nc(N([H])c3nc(N([H])[H])c([H])c([H])c3[H])c2[H])c(-[n+]2noc([O-])c2Br)c([H])c1[H],0.971035165533099,3.67,3.97 BRPSYD10_LIZDAA_8_5_1_opt.xyz,[H]c1nc(-c2c([H])c([H])c([H])c([H])c2N([H])C2([H])C(=O)N([H])C([H])(C(=O)OC([H])([H])[H])C2([H])[H])c(-[n+]2noc([O-])c2Br)c([H])c1[H],0.9710490209997183,4.24,3.79 BRPSYD10_JARPUQ_8_4_2_opt.xyz,[H]c1nc(-c2c([H])c(F)c([H])c([H])c2N([H])C(=O)C([H])([H])Sc2nc(N([H])[H])c([H])c(N([H])[H])n2)c(-[n+]2noc([O-])c2Br)c([H])c1[H],0.9710500856782336,3.46,4.99 BRPSYD10_GIBHUX_11_10_14_opt.xyz,[H]c1nc([H])c(-[n+]2noc([O-])c2Br)c([H])c1-c1c([H])c([H])c2c(C([H])([H])C3=NC([H])([H])C([H])([H])N3[H])c([H])n(C([H])([H])[H])c2c1[H],0.9710805539957426,3.81,4.61 COJMAR_SUCWIY_7_18_2_opt.xyz,[H]C1=[S+]C(=C2[N+](=O)C([H])(C([H])([H])[H])C(C(=O)OC([H])([H])[H])(C(=O)OC([H])([H])[H])C2([H])[H])C([H])=C1c1c([H])c([H])c2c(c1F)[N-]ON2[O-],0.9711052536830833,5.42,4.07 ZZZKEA01_ENULEF_7_9_11_opt.xyz,[H]C1=C(c2c([H])c([H])c3c([n-]o[n+]3=O)c2[H])C2([H])ON(c3c([H])c([H])c([H])c([H])c3[H])C([H])(C([H])=C1[H])C2([H])[H],0.971117996915691,5.41,3.44 COJMAR_NEDXID_9_2_2_opt.xyz,[H]c1c(F)c2c(c([H])c1=C1N([H])C(=O)C(C#N)=[N+]1[H])N([O-])ON=2,0.9712003156207691,5.15,3.88 BRPSYD10_IYEJAZ_11_25_12_opt.xyz,[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])N=c1c(-c2c([H])nc([H])c(-[n+]3noc([O-])c3Br)c2[H])c([H])c([H])c([H])n1C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H],0.9712923169596549,4.21,4.43 BRPSYD10_WACKUI_8_8_3_opt.xyz,[H]c1nc(N([H])C([H])([H])c2c([H])c([H])c(-c3nc([H])c([H])c([H])c3-[n+]3noc([O-])c3Br)c([H])c2[H])c([H])c([H])c1[H],0.9712932948091273,3.11,3.94 ZZZKEA01_UCOWIU_8_6_9_opt.xyz,[H]c1c([H])c(-c2c([H])c([H])c3[n-]o[n+](=O)c3c2[H])c(N([H])[H])c(C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c1[H],0.9712949486219535,3.71,3.86 DNBZFX01_LERKOI_13_11_1_opt.xyz,[H]c1c([H])c2c(c(-c3c([N+](=O)[O-])c([H])c4c([n-]o[n+]4=O)c3[N+](=O)[O-])c1[H])[O+]=[P-]1(F)(O2)C([H])([H])C([H])([H])C([H])([H])C1([H])[H],0.9713154951568803,5.59,3.85 BRPSYD10_XUPPAB_8_17_6_opt.xyz,[H]C1=C([H])C(=P([H])([O-])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[S+]=C1n1c(-c2nc([H])c([H])c([H])c2-[n+]2noc([O-])c2Br)c([H])c2c([H])c([H])c([H])c([H])c21,0.9713213526311231,4.92,4.66 BRPSYD10_EBOPIU_11_10_6_opt.xyz,[H]c1nc([H])c(-[n+]2noc([O-])c2Br)c([H])c1-c1c([H])c([H])c2c(c1[H])O[B-](Cl)([N+](C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])O2,0.9713364587479721,5.03,4.27 BRPSYD10_XIYWAE_10_23_8_opt.xyz,[H]C1=NC2=[N+]([H])C3([H])[N-]C23C(N([H])C([H])([H])c2c([H])c([H])c(-c3nc([H])c(-[n+]4noc([O-])c4Br)c([H])c3[H])c([H])c2OC([H])([H])[H])=N1,0.9713367676689613,5.77,4.6 PMBSYD_LUDXEQ_14_3_19_opt.xyz,[H]C(C(=C1C(=O)ON=[N+]1c1c([H])c([H])c([H])c([H])c1[H])C([H])(C([H])([H])[H])C([H])([H])[H])=c1c([H])c([H])oc1=C([N-]N([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])[H],0.9713606633013536,4.2,3.64 BRPSYD10_JATMAS_12_5_4_opt.xyz,[H]c1nc([H])c(-[n+]2noc([O-])c2Br)c(-c2[s+]c(N=C(N([H])[H])N([H])C([H])([H])[H])[n-]c2C([H])([H])SC([H])([H])C([H])([H])C(=NC#N)N([H])[H])c1[H],0.9713899065823274,5.15,5.0 BRPSYD10_KIWZIC_8_5_2_opt.xyz,[H]c1nc(-c2c([H])c(Br)c([H])c([H])c2N([H])C([H])([H])C([H])([H])C([H])([H])N2C(=O)C([H])([H])C([H])([H])C2([H])[H])c(-[n+]2noc([O-])c2Br)c([H])c1[H],0.9714068126746571,3.42,4.41 BRPSYD10_BECVAI_8_19_4_opt.xyz,[H]OC(=O)C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C(=O)N([H])c1c(OC([H])([H])[H])c([H])c([H])c([H])c1-c1nc([H])c([H])c([H])c1-[n+]1noc([O-])c1Br,0.9714306706446105,4.06,4.03 COJMAR_TICJEU_7_4_1_opt.xyz,[H]c1c([H])c2c3c(c(-c4c([H])c([H])c5c(n[o+]n5[O-])c4F)c([H])c4c3c1C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])C2([H])[H],0.9714497306234209,3.57,4.19 COJMAR_COPNED_7_10_2_opt.xyz,[H]C1=C(c2c([H])c([H])c3c(n[o+]n3[O-])c2F)C(Cl)=C(C([H])([H])[H])C2=C3OC(=O)C([H])(C([H])([H])[H])C3([H])C([H])([H])C([H])([H])C12C([H])([H])[H],0.9714544778953541,5.34,4.71 BRPSYD10_POTHIR_10_6_5_opt.xyz,[H]c1nc(-c2c([H])c(N([H])[P-]3(=O)=[N+]([H])C([H])([H])C([H])([H])C([H])([H])N3[H])c([H])c(C([H])([H])[H])c2[H])c([H])c([H])c1-[n+]1noc([O-])c1Br,0.9714558288419932,5.22,4.56 BRPSYD10_QUHDED_11_9_9_opt.xyz,[H]c1nc([H])c(-[n+]2noc([O-])c2Br)c([H])c1-c1c(C([H])([H])[H])c([H])c(C([H])([H])[H])c(N([H])c2c([H])sc([H])c2Br)c1C([H])([H])[H],0.9714636610294909,3.98,4.36 BRPSYD10_NUMVUO_8_4_2_opt.xyz,[H]c1nc(-c2c([H])c(N([H])[H])c([H])c([H])c2N([H])c2c(F)c(F)nc(F)c2F)c(-[n+]2noc([O-])c2Br)c([H])c1[H],0.9714833775884706,3.74,4.57 BRPSYD10_SIFQON_8_7_2_opt.xyz,[H]C1=C(c2nc([H])c([H])c([H])c2-[n+]2noc([O-])c2Br)C2=C([H])C3([H])C4([H])C([H])=C([H])C1([H])C24C12C4([H])C([H])=C([H])C1([H])C([H])=C([H])C32C([H])=C4[H],0.9714903262679561,7.61,3.27 COJMAR_YIRJEP_7_12_2_opt.xyz,[H]c1c([H])c(-c2c([H])c([H])c3c(n[o+]n3[O-])c2F)c([H])c(N(C([H])([H])C([H])([H])Br)C([H])([H])C([H])([H])Br)c1[H],0.9714997222445477,3.65,4.09 BRPSYD10_MIKZEO_8_10_1_opt.xyz,[H]Oc1c(-c2nc([H])c([H])c([H])c2-[n+]2noc([O-])c2Br)c(C([H])([H])[H])c(OC([H])([H])[H])c([H])c1C([H])(C([H])=C([H])[H])C([H])([H])C([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H],0.971515278242714,4.73,4.51 ZZZKEA01_VUYBIC_6_9_2_opt.xyz,[H]c1c([H])c([H])c(N(SSC(=O)N(c2c([H])c([H])c([H])c(-c3c([H])c([H])c([H])c4c3[n-]o[n+]4=O)c2[H])C([H])([H])[H])C([H])([H])[H])c([H])c1[H],0.9715176421506888,3.81,4.42 COJMAR_TACQUM_7_10_3_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])Oc1c([H])c([H])c3c([H])c(-c4c([H])c([H])c5c(n[o+]n5[O-])c4F)c([H])c([H])c3c1C([H])([H])C2([H])[H],0.9715585469125853,3.27,4.48 BRPSYD10_DOVTAJ_10_17_6_opt.xyz,[H]c1nc(-c2c([H])c([H])c(C([H])([H])N([H])C3=C(C(=O)OC([H])([H])[H])OC([H])([H])C([H])([H])C([H])([H])C3([H])[H])c([H])c2[H])c([H])c([H])c1-[n+]1noc([O-])c1Br,0.9715829232550472,3.58,4.26 ZZZKEA01_JEMVEC_7_11_10_opt.xyz,[H]c1c([H])c(N([H])c2c([H])c([H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c2[H])c([H])c([H])c1-c1c([H])c([H])c2c([n-]o[n+]2=O)c1[H],0.971602516072654,3.06,3.53 ZZZKEA01_WEPBAU_6_10_4_opt.xyz,[H]C1=c2c(=c3c([H])c([H])c([H])c4c3=NO[N+]4=O)c([H])c([H])n2C(=O)[N-]N1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],0.9716787342134464,4.69,3.59 COJMAR_JAZWAL_9_6_12_opt.xyz,[H]C(=C([H])C1([H])C([H])([H])C1([H])c1c([H])c([H])c([H])c(C([H])([H])[H])c1[H])c1c([H])c([H])c(-c2c([H])c(F)c3n[o+]n([O-])c3c2[H])c([H])c1[H],0.9716855889399237,4.02,4.45 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ZZZKEA01_ENULEF_7_17_12_opt.xyz,[H]C1=C([H])C2([H])ON(c3c([H])c([H])c([H])c([H])c3-c3c([H])c([H])c4c([n-]o[n+]4=O)c3[H])C([H])(C([H])=C1[H])C2([H])[H],0.9747380086557457,5.47,3.23 COJMAR_GADLEC_7_16_6_opt.xyz,[H][O+]=NC(=C1[O+]=C(c2c([H])c([H])c3c(c2F)[N-]ON3[O-])C([H])=C1[H])C1([H])C([H])([H])C1([H])c1oc([H])c([H])c1[H],0.9747484289258314,5.74,4.17 BRPSYD10_IDEGOQ_11_14_16_opt.xyz,[H]c1nc([H])c(-[n+]2noc([O-])c2Br)c([H])c1-c1c(Cl)c(Cl)c([H])c([H])c1C([H])([H])N([H])c1c([H])c([H])c([H])n(C([H])([H])[H])c1=O,0.9748192849728375,3.66,4.68 COJMAR_FOWZUN01_7_9_2_opt.xyz,[H]C(N=[N+]([H])C(=O)C([H])([H])[H])=C1C([H])=C([H])C(=[O+]C([H])([H])[H])C(OC([H])([H])[H])=C1c1c([H])c([H])c2c(c1F)[N-]ON2[O-],0.9748282986942778,5.33,3.93 BRPSYD10_LEFWOK_8_8_3_opt.xyz,[H]Oc1c([H])c([H])c([H])c([H])c1C([H])([H])N([H])c1nc([H])c([H])c(-c2nc([H])c([H])c([H])c2-[n+]2noc([O-])c2Br)c1[H],0.9748711227723492,3.29,4.32 COJMAR_WINLEN_9_2_7_opt.xyz,[H]c1c([H])c(-c2c([H])c([H])c(C(=NN([H])[H])C([H])([H])[H])c([H])c2[H])c([H])c(-c2c([H])c(F)c3n[o+]n([O-])c3c2[H])c1[H],0.9748953160371765,3.2,4.13 ZZZKEA01_CIWBAO_7_9_5_opt.xyz,[H]c1c(-c2c([H])c([H])c3c([n-]o[n+]3=O)c2[H])c([H])n(C([H])([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c(=O)c1N([H])C([H])([H])C([H])([H])C([H])([H])[H],0.9749557250516185,3.49,4.61 BRPSYD10_CAWDUZ01_8_8_2_opt.xyz,[H]C1=C([H])C2([H])OC1([H])c1c([H])c3c(c(-c4nc([H])c([H])c([H])c4-[n+]4noc([O-])c4Br)c12)C1([H])OC3([H])C([H])=C1[H],0.9749559191542783,6.48,3.54 BRPSYD10_JEJTAW_8_2_1_opt.xyz,[H]OC1([H])C(=C([H])c2c([H])c([H])c([H])c(-c3nc([H])c([H])c([H])c3-[n+]3noc([O-])c3Br)c2N([H])[H])C([H])([H])C2([H])OC1([H])OC2([H])[H],0.9749853746369922,5.67,4.33 ZZZKEA01_UKIGAY_6_22_4_opt.xyz,[H]C(=C(C([H])([H])[H])C1([H])[N+]([O-])=C(c2c([H])c([H])c([H])c([H])c2[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H])c1c([H])c([H])c([H])c2c1[n-]o[n+]2=O,0.9749917474598839,4.57,3.32 COJMAR_DIHCUU_7_5_1_opt.xyz,[H]C1=C([H])C([H])=C(c2c([H])c([H])c3c(n[o+]n3[O-])c2F)N([Si](C([H])([H])[H])(C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])B1Oc1c([H])c([H])c([H])c([H])c1[H],0.9749923219137263,4.31,3.65 ZZZKEA01_QUWGAR_7_6_6_opt.xyz,[H]c1[n-]c(=[Se+]C([H])([H])[Se+]=c2[n-]c([H])c([H])c(-c3c([H])c([H])c4c([n-]o[n+]4=O)c3[H])c2[H])c([H])c([H])c1[H],0.9749939160780382,5.82,3.84 ZZZKEA01_NICROG_7_8_2_opt.xyz,[H]C1=C([H])C2(C(c3c([H])c([H])c4c([n-]o[n+]4=O)c3[H])=C([H])C13C([H])([H])C3([H])[H])C([H])([H])C2([H])[H],0.9750043719001389,5.38,3.55 ZZZKEA01_RENPOS_6_30_7_opt.xyz,[H]c1[n-]c(N([H])C(=O)N([H])c2c([H])c([H])c([H])c3c(-c4c([H])c([H])c([H])c5c4[n-]o[n+]5=O)c([H])c([H])c([H])c23)[s+]c1C([H])([H])[H],0.9750134639645704,4.18,3.96 BRPSYD10_QIHRUU_8_27_3_opt.xyz,[H]OC1([H])C([H])(O[H])C2([H])N(c3c([H])c([H])c(-c4nc([H])c([H])c([H])c4-[n+]4noc([O-])c4Br)c([H])c3[H])OC([H])([H])C2([H])C1([H])O[H],0.9750681656481146,4.94,4.13 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BRPSYD10_REHJUJ_11_9_6_opt.xyz,[H]c1nc([H])c(-[n+]2noc([O-])c2Br)c([H])c1-c1c([H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c(OC(SC([H])([H])[H])=[S+][O-])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H],0.9755511004929425,4.27,3.92 ZZZKEA01_DOYHUU_6_9_2_opt.xyz,[H]C1=C(c2c([H])c([H])c([H])c3c2[n-]o[n+]3=O)C(C(=O)OC([H])([H])[H])=C(N2C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H],0.9755527994977325,3.79,2.97 BRPSYD10_LEFWOK_11_23_24_opt.xyz,[H]Oc1c(-c2c([H])nc([H])c(-[n+]3noc([O-])c3Br)c2[H])c([H])c([H])c([H])c1C([H])([H])N([H])c1nc([H])c([H])c([H])c1[H],0.975563492630259,3.42,4.42 COJMAR_TUHSAS_11_7_8_opt.xyz,[H]c1c([H])c([H])c([P-](#[Se+])(c2c([H])c([H])c([H])c(-c3c([H])c([H])c(F)c4n[o+]n([O-])c34)c2[H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H],0.9756159960844042,4.76,3.92 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BRPSYD10_FUDQIG_10_15_6_opt.xyz,[H]c1nc(-c2c([H])c([H])c(F)c3c2C(C([H])([H])C(=O)OC([H])([H])C([H])([H])[H])=[N+]([O-])C3([H])[H])c([H])c([H])c1-[n+]1noc([O-])c1Br,0.9775342703953201,4.07,4.18 COJMAR_IDEGOQ_7_17_5_opt.xyz,[H]C1=C([H])C(=[N+]([H])C([H])([H])c2c([H])c(Cl)c(Cl)c(-c3c([H])c([H])c4c(c3F)[N-]ON4[O-])c2[H])C(=O)[N+](C([H])([H])[H])=C1[H],0.9775829155525901,4.84,3.86 BRPSYD10_MATRYP_8_7_3_opt.xyz,[H]c1nc(-c2c([H])c([H])c3c(C([H])([H])C([H])(C(=O)OC([H])([H])[H])N([H])C(=O)C([H])([H])[H])c([H])n([H])c3c2[H])c(-[n+]2noc([O-])c2Br)c([H])c1[H],0.9776399149974944,3.78,4.58 BRPSYD10_IPITAE_8_17_6_opt.xyz,[H]c1nc(-c2c([H])c([H])c(S3(=O)=Nc4c([H])c([H])c([H])c([H])c4C([H])(N([H])[H])C3([H])[H])c([H])c2[H])c(-[n+]2noc([O-])c2Br)c([H])c1[H],0.9776977870200254,4.62,4.77 BRPSYD10_KIMCEQ_12_6_8_opt.xyz,[H]C1=C([H])C(=C2C([H])=[N+](C([H])([H])P(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C-]=[N+]2C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([n+]2[n-]oc(=O)c2Br)=C([H])[N-]1,0.9777095693456909,5.79,3.43 ZZZKEA01_TABJAH_7_2_4_opt.xyz,[H]Oc1c(C([H])([H])[H])n(C([H])([H])[H])n(-c2c([H])c([H])c([H])c([H])c2-c2c([H])c([H])c3c([n-]o[n+]3=O)c2[H])c1=O,0.9777233726619028,3.74,4.22 BRPSYD10_CEHZUK_12_11_19_opt.xyz,[H]C1=C([H])C(c2c([H])c([H])nc([H])c2-[n+]2noc([O-])c2Br)=C([H])C2([H])OC1=C([H])c1c([H])c([H])c([H])c([H])c1C2([H])[H],0.9778212690444512,5.3,4.36 COJMAR_DHCBAN_9_5_5_opt.xyz,,0.9778363748578079,0.0,0.0 COJMAR_WEPBAU_7_9_3_opt.xyz,[H]C1=C(c2c([H])c([H])c3c(c2F)[N-]ON3[O-])C([H])=[N+]2C(=O)N=[N+](C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C12,0.9778394036053021,5.21,3.58 ZZZKEA01_SEMMOO_8_18_13_opt.xyz,[H]c1c(-c2c([H])c([H])c3c([H])c4c(c(C([H])([H])[H])c3c2[H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])c([H])c2c([n-]o[n+]2=O)c1[H],0.9778496983218947,3.47,3.97 PMBSYD_CEGHAA_10_5_3_opt.xyz,[H]C([H])=C(c1c([O-])on[n+]1-c1c([H])c([H])c(C2=C([H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])P(OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])N2C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H])C([H])(C([H])([H])[H])C([H])([H])[H],0.9778615904318515,4.85,3.7 BRPSYD10_ZILGEG_11_6_12_opt.xyz,[H]c1nc([H])c(C([H])([H])[H])c(-c2c(-c3c([H])nc([H])c(-[n+]4noc([O-])c4Br)c3[H])c(N([H])[H])c(=O)n([H])c2[H])c1[H],0.9778689778569108,3.89,4.69 BRPSYD10_PERQIM_8_18_4_opt.xyz,[H]C(C(=O)OC([H])([H])C([H])([H])[H])=C(N([H])c1c([H])c([H])c(-c2nc([H])c([H])c([H])c2-[n+]2noc([O-])c2Br)c([H])c1[H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H],0.9778864467372891,3.45,3.8 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XESQOB_ROFLEE_3_26_1_opt.xyz,[H]c1nc(Cl)nc(-n2nc3n(c2=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c1-c1c(Br)nc(Br)c([H])c1N=Nc1c([H])c(Br)nc(Br)c1[H],-0.7759971086607993,3.85,4.35 RUTXUA_ZUHRAV_11_15_9_opt.xyz,[H]c1c([H])c([As-]2#S#[N+]SN=2)c([H])c([H])c1-c1c([H])c([H])c(C([H])([H])N2C([H])([H])C3([H])C([H])([H])[S+]([O-])C([H])([H])C([H])(C2([H])[H])C3([H])[H])c([H])c1[H],-0.7759365462117627,5.88,4.03 XESQOB_JUKWAQ_3_12_3_opt.xyz,[H]c1nc(-c2nnn(-c3c([H])nc([H])c([H])c3[H])c2[H])c(-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])c([H])c1[H],-0.7758464489064181,3.61,4.39 XESQOB_FAJXIX_3_9_5_opt.xyz,,-0.7752510603229317,0.0,0.0 PEPRUX_WADYUX_17_8_6_opt.xyz,[H]c1c([H])c(C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c([H])c(-c2c([H])c(N([H])[H])c([N+]([H])([H])[H])c([H])c2S(=O)(=O)[O-])c1[H],-0.7752419972803816,4.04,3.97 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PEPRUX_ACAFOA01_16_33_6_opt.xyz,[H]C1=C([H])C(=c2c([H])c([H])c([H])c([H])c2=C([S+]=O)c2c(F)c(F)c(F)c(F)c2F)[N-]C(C([H])([H])N([H])C(=S)N([H])c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])=C1[H],-0.7617745292998995,3.96,4.03 RUTXUA_PIVYEZ_9_9_8_opt.xyz,[H]c1c([H])c([H])c(S2(=O)=Nc3c([H])c([H])c([H])c(-c4c([H])c([H])c([H])c([As-]5#S#[N+]SN=5)c4[H])c3C3([H])C([H])([H])C([H])([H])C32[H])c([H])c1[H],-0.7617527779977807,5.4,4.82 RUTXUA_TAQBUL_9_14_6_opt.xyz,[H]c1c([H])c([H])c([P-](#[Se+])(c2c([H])c([H])c(-c3c([H])c([H])c([H])c([As-]4#S#[N+]SN=4)c3[H])c([H])c2[H])[B-]([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H],-0.7616173654796883,5.67,3.63 RUTXUA_OQURUO_9_21_11_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])SC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2(c1c([H])c([H])c(N([H])[H])c([H])c1-c1c([H])c([H])c([H])c([As-]2#S#[N+]SN=2)c1[H])C([H])([H])[H],-0.7615585090151316,4.85,4.22 XESQOB_GATHOY_3_3_1_opt.xyz,[H]OC([H])([H])C1([H])OC([H])(n2c([H])c(-c3c(Br)nc(Br)c([H])c3N=Nc3c([H])c(Br)nc(Br)c3[H])c(=O)n([H])c2=O)C([H])([H])C1([H])[N+]#[N+][N-2],-0.7612410892778387,5.27,4.18 XESQOB_AWASUN_3_19_3_opt.xyz,,-0.7611316930230655,0.0,0.0 RUTXUA_VISNAM01_9_15_5_opt.xyz,[H]c1c([H])c2c(c(-c3c([H])c([H])c([H])c([As-]4#S#[N+]SN=4)c3[H])c1[H])N([H])C(C([H])([H])[H])(C([H])([H])C(=O)C([H])([H])[H])S2,-0.7609084223042581,5.16,3.8 XESQOB_MEJHOY_3_5_3_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])-c1c([H])c(-c3c(Br)nc(Br)c([H])c3N=Nc3c([H])c(Br)nc(Br)c3[H])c([H])c([H])c1C([H])([H])c1c([H])c([H])c([H])c([H])c1C2([H])[H],-0.7608326126189324,3.33,4.03 TOSDAZ_JUGRIP_9_12_19_opt.xyz,[H]C1=NN(S(=O)(=O)c2c([H])c([H])c(C([H])([H])[H])c([H])c2[H])C([H])=C([H])C([H])=C1c1c(C([H])([H])n2c([H])c([H])n(C([H])([H])c3nc([H])c([H])c([H])c3[H])c2=[Se])nc([H])c([H])c1[H],-0.7607474200189672,3.61,3.82 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XESQOB_ZURTUD_3_2_1_opt.xyz,[H]c1c([H])c([H])c([N+]([H])=C2[S+]=NN(c3c([H])c(Br)nc(Br)c3[H])c3c([H])c(Br)nc(Br)c3-c3c([H])c(c([H])c([H])c3N([O-])[O-])N2[H])c([H])c1[H],-0.7576564960134712,5.85,4.47 RUTXUA_MOPHLD_9_5_2_opt.xyz,[H]Oc1c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c(OC([H])([H])[H])c(-c2c([H])c([H])c([H])c([As-]3#S#[N+]SN=3)c2[H])c1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],-0.7573824722563866,4.5,3.27 XESQOB_CODQAP_3_9_2_opt.xyz,[H]C1=[N+](c2c([H])c([H])c(OC([H])([H])[H])c([H])c2-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])N=NC1=P([B-]([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H],-0.7573204170709301,4.56,4.01 IPUPOZ_DUNQAF_14_5_4_opt.xyz,[H]OC([H])([H])C([H])([H])C([H])([H])C(c1c([H])c([H])c([H])n1[H])(c1c(-c2c(C#N)c([H])c([N+](=O)[O-])c3n[o+]n([O-])c23)c([H])c([H])n1[H])C([H])([H])[H],-0.7573082619315107,4.71,4.09 PEPRUX_IPITAE_16_12_2_opt.xyz,[H]c1c([H])c([H])c(S2(=O)=Nc3c([H])c([H])c([H])c(-c4c([H])c([H])c([H])c([H])c4C(=[S+][O-])c4c(F)c(F)c(F)c(F)c4F)c3C([H])(N([H])[H])C2([H])[H])c([H])c1[H],-0.7572462067460543,4.41,3.58 XESQOB_GIHJUF_3_28_2_opt.xyz,[H]c1c([H])c(-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])c([H])c(C([H])([H])C([H])([H])n2nnnc2N2C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c1[H],-0.7570672916237248,3.5,4.38 PEPRUX_OZBZPN_16_10_4_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])[O+]=[P-]1([H])(Oc3c(-c4c([H])c([H])c([H])c([H])c4C(=[S+][O-])c4c(F)c(F)c(F)c(F)c4F)c([H])c([H])c([H])c3N1[H])N2[H],-0.7568977594160338,4.7,3.84 TOSDAZ_GAVDOW_10_6_10_opt.xyz,[H]C1=NN(S(=O)(=O)c2c([H])c([H])c(C([H])([H])[H])c([H])c2[H])C([H])=C([H])C(c2c([H])n3[n+](c2[H])[B-]2(C([H])([H])[H])SS[B-]3(C([H])([H])[H])n3c([H])c([H])c([H])[n+]32)=C1[H],-0.7568889096215444,6.81,3.61 XESQOB_AWIBOY_3_28_3_opt.xyz,[H]c1c(C([H])([H])[H])c([H])c(C([H])([H])[H])c(-n2[c-][n+](C([H])([H])C([H])([H])N([H])C([H])([H])[H])c(-c3c(Br)[n-]c(Br)c([H])c3=[N+]=[N+]=c3c([H])c(Br)[n-]c(Br)c3[H])c2[H])c1C([H])([H])[H],-0.7568288802926582,5.43,4.17 TOSDAZ_ADIXAP_3_26_3_opt.xyz,[H]C1=NN(S(=O)(=O)c2c([H])c([H])c(C([H])([H])[H])c(C(=C([H])[H])C([H])([H])N(C(=[Se])N([H])C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])=C([H])[H])c2[H])C([H])=C([H])C([H])=C1[H],-0.7565634930820027,3.73,3.5 RUTXUA_DUTVIA_11_13_9_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])SC([H])([H])C1(N2[H])N([H])c2c(c([H])c([H])c([H])c2-c2c([H])c([H])c([As-]3#S#[N+]SN=3)c([H])c2[H])SC1([H])[H],-0.756504743241476,5.43,4.03 XESQOB_LUVPIB_3_12_1_opt.xyz,[H]c1c([H])c([H])c(C([H])([H])C2(c3c([H])c([H])c([H])c([H])c3-c3c(Br)nc(Br)c([H])c3N=Nc3c([H])c(Br)nc(Br)c3[H])C(=O)N=C(N([H])[H])N2[H])c([H])c1[H],-0.7564857641641369,4.11,4.27 PEPRUX_XUBPUF01_16_8_4_opt.xyz,[H]c1nc(N([H])C(=S)N([H])c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])c(-c2c([H])c([H])c([H])c([H])c2C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c([H])c1[H],-0.7564245619709205,3.13,3.77 TOYVUB_YEWNIA_8_14_9_opt.xyz,[H]c1c([H])c([H])c(C2(C([H])([H])[H])Oc3c([H])c([H])c(OC([H])([H])[H])c(-c4c([H])c5c(c([H])c4Br)C([H])([H])C([H])([H])c4c([H])c(Br)c([H])c([H])c4N=N5)c3C2([H])[H])c([H])c1[H],-0.7563443807003646,3.72,4.19 PEPRUX_TULDOV_16_7_1_opt.xyz,[H]c1c([H])c([H])c(-c2c([H])c([H])c([H])c3c2nc([N-]C(SC([H])([H])[H])=[S+]C([H])([H])[H])n3[H])c(C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c1[H],-0.7562614272050298,4.22,4.11 RUTXUA_YIRBAF_11_10_15_opt.xyz,[H]OC([H])(c1c(-c2c([H])c([H])c([As-]3#S#[N+]SN=3)c([H])c2[H])c([H])c([H])c([H])c1C([H])([H])[H])c1c(N([H])[H])c([H])c([H])c([H])c1C([H])([H])[H],-0.7562447938563509,4.58,3.45 PEPRUX_ROTWOO_18_28_6_opt.xyz,,-0.7562091814303326,0.0,0.0 PEPRUX_XUBPUF01_16_12_5_opt.xyz,[H]c1nc(N([H])C(=S)N([H])c2c([H])c([H])c(OC([H])([H])[H])c([H])c2-c2c([H])c([H])c([H])c([H])c2C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c([H])c([H])c1[H],-0.7561938275700135,3.15,4.0 PEPRUX_PERXAM_17_20_5_opt.xyz,[H]C1=C(SC([H])(C(=S)N(C([H])([H])[H])C([H])([H])[H])c2c([H])c([H])c(-c3c([H])c([H])c([H])c(C(=[S+][O-])c4c(F)c(F)c(F)c(F)c4F)c3[H])c([H])c2[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H],-0.7561537369347358,4.14,4.69 XESQOB_UVIDEJ_3_15_4_opt.xyz,[H]c1c(Br)nc(Br)c([H])c1N=Nc1c([H])c(Br)nc(Br)c1-c1c([H])c(S(=O)(=O)c2c([H])n([H])c3c([H])c([H])c([H])c([H])c23)c([H])c([H])c1C([H])([H])[H],-0.7557933477133559,3.43,4.29 XESQOB_DADYIS_3_3_2_opt.xyz,[H]c1c(Br)nc(Br)c([H])c1N=Nc1c([H])c(Br)nc(Br)c1-c1c([H])c(C([H])(C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([N+](=O)[O-])C([H])([H])[H])n([H])c1[H],-0.7557633863609275,4.7,3.59 RUTXUA_OQURUO_11_17_16_opt.xyz,[H]c1c([H])c(-c2c([H])c([H])c([As-]3#S#[N+]SN=3)c([H])c2[H])c2c(c1[H])C(c1c([H])c([H])c(N([H])[H])c([H])c1[H])(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])S2,-0.7556120868623666,4.82,4.15 RUTXUA_YECCEO_9_5_6_opt.xyz,[H]c1c([H])c(-c2c([H])c([S+]([O-])c3c([H])c([H])c(N(C([H])([H])[H])C([H])([H])[H])c([H])c3[H])c([H])c([H])c2C([H])([H])[H])c([H])c([As-]2#S#[N+]SN=2)c1[H],-0.7556076086531064,4.97,3.57 TOSDAZ_GAVDOW_2_6_2_opt.xyz,[H]C1=NN(S(=O)(=O)c2c([H])c([H])c(C([H])([H])[H])c([H])c2-c2c([H])n3[n+](c2[H])[B-]2(C([H])([H])[H])SS[B-]3(C([H])([H])[H])n3c([H])c([H])c([H])[n+]32)C([H])=C([H])C([H])=C1[H],-0.7553148190667429,6.9,3.91 XESQOB_YAHMAY_3_9_3_opt.xyz,[H]c1c(Br)nc(Br)c([H])c1N=Nc1c([H])c(Br)nc(Br)c1-c1c([H])c([H])c(C(=O)c2nnn(-c3c([H])c([H])c(C([H])([H])[H])c([H])c3[H])c2[H])c([H])c1[H],-0.755165012304601,3.34,4.2 XESQOB_NUZVIO_3_12_3_opt.xyz,[H]OC([H])([H])c1nnn(-c2c([H])c([H])c(-c3c([H])c([H])c([H])c([H])c3[H])c(-c3c(Br)nc(Br)c([H])c3N=Nc3c([H])c(Br)nc(Br)c3[H])c2[H])c1[H],-0.7547324386149157,3.43,4.18 RUTXUA_OXEDEC_11_20_9_opt.xyz,[H]c1c([H])c(C([H])([H])[H])c([H])c([H])c1Sc1c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c1-c1c([H])c([H])c([As-]2#S#[N+]SN=2)c([H])c1[H],-0.754691814859488,4.13,3.16 XESQOB_TIPROB_3_27_5_opt.xyz,[H]OC([H])([H])C(C#Cc1c(Br)nc(Br)c([H])c1N=Nc1c([H])c(Br)nc(Br)c1[H])(O[H])C([H])([H])Sc1[n-]c2c([H])c([H])c([H])c([H])c2[s+]1,-0.7546228291120819,5.24,3.85 RUTXUA_ZOLZOR_11_8_9_opt.xyz,[H]c1c([H])c(-c2c([H])c([H])c([As-]3#S#[N+]SN=3)c([H])c2[H])c2c(c1[H])C([H])([H])C(C#N)(C(=S)N([H])[H])C1([H])N2C([H])([H])C([H])([H])C([H])([H])C1([H])[H],-0.7546151521819222,5.19,4.47 TOSDAZ_GAVDOW_3_5_3_opt.xyz,[H]C1=NN(S(=O)(=O)c2c([H])c([H])c(C([H])([H])[H])c(-c3c([H])c([H])[n+]4n3[B-]3(C([H])([H])[H])SS[B-]4(C([H])([H])[H])[n+]4c([H])c([H])c([H])n43)c2[H])C([H])=C([H])C([H])=C1[H],-0.7545221760277675,6.87,3.81 XESQOB_CEYGIX_3_14_3_opt.xyz,[H]OC1([H])C([H])([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])([H])C1([H])N([H])C([H])(c1c([H])c([H])c([H])c([H])c1-c1c(Br)nc(Br)c([H])c1N=Nc1c([H])c(Br)nc(Br)c1[H])C([H])([H])[H],-0.7543474192426073,4.54,3.68 PEPRUX_WADYUX_16_6_2_opt.xyz,[H]c1c([H])c([H])c(-c2c([H])c(S(=O)(=O)[O-])c([H])c([N+]([H])([H])[H])c2N([H])[H])c(C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c1[H],-0.7541960131200158,4.02,3.73 TOYVUB_TOBQUY_11_26_15_opt.xyz,[H]c1c([H])c2c(c([H])c1Br)C([H])([H])C([H])([H])c1c(c([H])c([H])c(Br)c1-c1c([H])c([H])c(OC([H])([H])[H])c(N([H])C(=[Se])N([H])c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])c1[H])N=N2,-0.7541479256824885,3.23,3.88 XESQOB_NATSIN_3_7_1_opt.xyz,[H]c1nc(-c2nnn(-c3c([H])c([H])c([H])c([H])c3[H])c2[H])nc(-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])c1[H],-0.7539399021999703,3.47,4.31 XESQOB_KAGWOE_3_12_1_opt.xyz,[H]OC(=O)C1(C([H])([H])[H])C([H])([H])C1(Cl)C(Cl)=C(C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c(-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])c1[H],-0.7535411283277926,4.67,4.02 PEPRUX_XELQEN_16_31_2_opt.xyz,[H]C1=C([H])C(=c2c([H])c([H])c([H])c([H])c2=C([S+]=O)c2c(F)c(F)c(F)c(F)c2F)C(C23[N-]N4C2([N-]3)SC([H])([H])[Si](C([H])([H])[H])(C([H])([H])[H])C4([H])[H])=C([H])C1=[O+]C([H])([H])[H],-0.753091494793308,6.45,4.14 DNBZFX01_YAQWAR_16_23_7_opt.xyz,[H]C#CC([H])(C([H])([H])[H])C(O[H])(c1c(F)c([H])c(F)c([H])c1-c1c([N+](=O)[O-])c([H])c([N+](=O)[O-])c2[n-]o[n+](=O)c12)C([H])([H])[N+]1=NC2([H])[N-]C12[H],-0.7530759276849289,6.06,4.43 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RUTXUA_DUTVIA_9_13_5_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])SC([H])([H])C1(N2[H])N([H])c2c(c([H])c([H])c([H])c2-c2c([H])c([H])c([H])c([As-]3#S#[N+]SN=3)c2[H])SC1([H])[H],-0.7513548025927661,5.44,4.15 XESQOB_IJULOQ_3_8_3_opt.xyz,[H][c+]1[c+](Br)[n-][c-](Br)[c+]([H])[c-]1N1N2[c+]3[c-]([H])[c+](Br)[n-][c+](Br)[c-]3-[c+]3[c-]([H])[c+]4[c-]([c+]([H])[c-]3[Br+2]21)N([H])C1(N([H])[S+2]4([O-])[O-])C([H])([H])C([H])([H])C1([H])[H],-0.7510959194479403,8.29,4.02 TOYVUB_PIZVID_11_5_12_opt.xyz,[H]c1c([H])c2c(c([H])c1Br)C([H])([H])C([H])([H])c1c(c([H])c([H])c(Br)c1-c1c([H])c([H])c([H])c3c1c([H])c(-c1c([H])c4c([H])c([H])c([H])c([H])c4n1C([H])([H])[H])n3C([H])([H])[H])N=N2,-0.7510562553087822,3.25,4.73 RUTXUA_ZUJVOS_7_7_1_opt.xyz,[H]c1nc(C2(C([H])([H])[H])Sc3c([H])c([H])c([H])c(-c4c([H])c([H])c([H])c([H])c4[As-]4#S#[N+]SN=4)c3N2[H])c([H])c([H])c1[H],-0.7509470723020686,4.93,3.47 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PEPRUX_IPATZL01_17_17_14_opt.xyz,[H][N-]c1[s+]nc(N([H])c2c([H])c([H])c(-c3c([H])c([H])c([H])c(C(=[S+][O-])c4c(F)c(F)c(F)c(F)c4F)c3[H])c([H])c2[H])n1-c1c([H])c([H])c([H])c([H])c1[H],-0.7502270402275187,3.73,4.68 PEPRUX_ROTWOO_16_19_1_opt.xyz,,-0.7497428605073164,0.0,0.0 TOSDAZ_CACYIQ_2_17_2_opt.xyz,[H]C1=NN(S(=O)(=O)c2c([H])c([H])c(C([H])([H])[H])c([H])c2-c2c([H])n(C([H])([H])[H])c(=S)n2C([H])([H])C([H])([H])C([H])([H])n2c([H])c([H])n(C([H])([H])[H])c2=S)C([H])=C([H])C([H])=C1[H],-0.7496526565779414,3.87,4.82 PEPRUX_HYTPRD_16_6_1_opt.xyz,[H]Oc1c(C(=S)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c([H])c([H])c1-c1c([H])c([H])c([H])c([H])c1C(=[S+][O-])c1c(F)c(F)c(F)c(F)c1F,-0.7495831377103849,3.27,4.02 TOSDAZ_FUQSUG_2_1_1_opt.xyz,[H]C1=NN(S(=O)(=O)c2c([H])c([H])c(C([H])([H])[H])c([H])c2-c2c([H])c([H])c([H])c([H])c2-n2c(C([H])([H])[H])c([H])n(C([H])(C([H])([H])[H])C([H])([H])[H])c2=S)C([H])=C([H])C([H])=C1[H],-0.7495553088385566,3.46,4.53 XESQOB_MAFKEM_3_24_6_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])C1([H])OC2([H])C2([H])c3c([H])c(C([H])([H])[H])c(-c4c(Br)nc(Br)c([H])c4N=Nc4c([H])c(Br)nc(Br)c4[H])c([H])c3C(=O)C12[H],-0.749411046525975,5.5,4.18 PEPRUX_BAFPIH01_16_9_4_opt.xyz,[H]c1c([H])c([H])c(Sc2c([H])c([H])c(Sc3c([H])c([H])c([H])c([H])c3[H])c(-c3c([H])c([H])c([H])c([H])c3C(=[S+][O-])c3c(F)c(F)c(F)c(F)c3F)c2[H])c([H])c1[H],-0.7492266935781154,3.19,3.55 PEPRUX_TIQGEF_18_14_8_opt.xyz,[H]c1c([H])c([H])c(C([H])(N([H])C(=S)N([H])C([H])(c2c([H])c([H])c([H])c(-c3c([H])c([H])c(C(=[S+][O-])c4c(F)c(F)c(F)c(F)c4F)c([H])c3[H])c2[H])C([H])([H])[H])C([H])([H])[H])c([H])c1[H],-0.7491419274742698,3.76,4.29 PEPRUX_ZUJVOS_16_13_4_opt.xyz,[H]c1nc(C2(C([H])([H])[H])Sc3c(-c4c([H])c([H])c([H])c([H])c4C(=[S+][O-])c4c(F)c(F)c(F)c(F)c4F)c([H])c([H])c([H])c3N2[H])c([H])c([H])c1[H],-0.7491399016176999,4.08,4.03 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XESQOB_NAXSUD_3_12_3_opt.xyz,[H]OC([H])([H])c1c([H])c([H])c([H])c(C([H])([H])[H])c1-c1c(C([H])([H])[H])c(-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])c([H])c([H])c1C([H])([H])O[H],-0.7324294637649507,3.6,3.85 XESQOB_AQERAQ_3_26_5_opt.xyz,[H]C1=C(C([H])([H])[H])C([H])(c2c([H])c([H])c([H])c(-c3c(Br)nc(Br)c([H])c3N=Nc3c([H])c(Br)nc(Br)c3[H])c2[H])N(c2c([H])c([H])c([H])c([H])c2[H])C1([H])[H],-0.7324077124628312,3.96,3.91 RUTXUA_CIMPAP_11_12_12_opt.xyz,[H]c1nc2c(c([H])c1[H])Sc1c(c(C([H])([H])[H])c(C([H])([H])[H])c(-c3c([H])c([H])c([As-]4#S#[N+]SN=4)c([H])c3[H])c1C([H])([H])[H])O2,-0.7323949175792325,4.77,4.31 PEPRUX_AGOKIR01_16_11_1_opt.xyz,[H]c1nc(N([H])C(=O)N([H])c2c([H])c([H])c(C([H])([H])[H])c(-c3c([H])c([H])c([H])c([H])c3C(=[S+][O-])c3c(F)c(F)c(F)c(F)c3F)c2[H])c([H])c([H])c1[H],-0.7322657958789097,3.05,4.17 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XESQOB_NOBTED_3_27_7_opt.xyz,[H]OC(=O)c1c([H])c([H])c(-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])c([H])c1[S+]([O-])c1c([H])c([H])c([H])c([H])c1C([H])([H])O[H],-0.7318207471777146,4.38,4.02 TOYVUB_KICCOQ_6_6_1_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])N([H])C1(C([H])([H])[H])c3c([H])c([H])c([H])c(-c4c([H])c(Br)c([H])c5c4N=Nc4c([H])c([H])c(Br)c([H])c4C([H])([H])C5([H])[H])c3N([H])C2(C([H])([H])[H])N1[H],-0.7317318227366998,5.04,4.22 PEPRUX_YICXUD_16_9_4_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])SC1([H])N([H])c3c([H])c([H])c([H])c(-c4c([H])c([H])c([H])c([H])c4C(=[S+][O-])c4c(F)c(F)c(F)c(F)c4F)c3SC1([H])N2[H],-0.7316104845905665,4.51,4.27 XESQOB_GAVDOW_3_5_1_opt.xyz,[H]c1c(Br)nc(Br)c([H])c1N=Nc1c([H])c(Br)nc(Br)c1-c1c([H])c([H])[n+]2n1[B-]1(C([H])([H])[H])SS[B-]2(C([H])([H])[H])[n+]2c([H])c([H])c([H])n21,-0.7315958770984574,7.13,3.85 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XESQOB_TODFUP_3_5_2_opt.xyz,[H]c1c([H])c(-n2c3c([H])c([H])c([H])c([H])c3c3c([H])c([H])c([H])c([H])c32)c([H])c(-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])c1Br,-0.7230963425474861,3.29,4.29 PEPRUX_NAVNEE_16_25_3_opt.xyz,[H]c1c([H])c([H])c(-c2c([H])c([H])c3c(nc(N([H])[H])n3C3=[S+]C([H])([H])C([H])([H])C([H])([H])[N-]3)c2[H])c(C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c1[H],-0.7229984616879512,4.19,4.68 XESQOB_GEKTIZ_3_9_4_opt.xyz,[H]c1nc(P23(c4nc([H])c([H])c([H])c4[H])c4nc([H])c([H])c([H])c4-c4c(Br)nc(Br)c([H])c4N2N3c2c([H])c(Br)nc(Br)c2[H])c([H])c([H])c1[H],-0.7229467490334042,4.97,4.01 TOYVUB_COXDIC_6_9_1_opt.xyz,[H]c1c([H])c2c(c([H])c1Br)C([H])([H])C([H])([H])c1c([H])c(Br)c([H])c(-c3c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c4c3C3([H])OC4([H])C([H])(C(=O)C([H])([H])[H])C3([H])[H])c1N=N2,-0.7228789361503278,5.14,3.99 PEPRUX_FEQMIZ_17_18_16_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])SC1(C(=O)N([H])c3c([H])c(-c4c([H])c([H])c([H])c(C(=[S+][O-])c5c(F)c(F)c(F)c(F)c5F)c4[H])c([H])c([H])c31)N2[H],-0.7228097371548617,4.43,4.6 PEPRUX_XECZOV_16_23_6_opt.xyz,[H]c1nc(C([H])([H])C([H])([H])N([H])C(=S)N([H])c2c([H])c(-c3c([H])c([H])c([H])c([H])c3C(=[S+][O-])c3c(F)c(F)c(F)c(F)c3F)c([H])c(C([H])([H])[H])c2[H])c([H])c([H])c1[H],-0.7227976886394721,3.18,4.67 RUTXUA_AFAZEM_9_3_3_opt.xyz,,-0.7226439367882207,0.0,0.0 TOSDAZ_DAKFAZ_3_4_5_opt.xyz,[H]C1=NN(S(=O)(=O)c2c([H])c([H])c(C([H])([H])[H])c(-c3c([H])c([H])c([H])c4c3O[B-]([H])(c3n(C([H])([H])C([H])([H])C([H])([H])[H])c([H])c([H])[n+]3C([H])([H])C([H])([H])C([H])([H])[H])O4)c2[H])C([H])=C([H])C([H])=C1[H],-0.7226373260983618,4.6,4.66 DNBZFX01_ABEFUJ_13_15_3_opt.xyz,[H]c1c([H])c([H])c(-n2c(C([H])([H])c3c([H])c([H])c([H])c([H])c3-c3c([N+](=O)[O-])c([H])c4c([n-]o[n+]4=O)c3[N+](=O)[O-])nn([H])c2=S)c([H])c1[H],-0.7226060852575732,3.66,4.28 XESQOB_KUVPUP_3_20_6_opt.xyz,[H]c1c(Br)nc(Br)c([H])c1N=Nc1c([H])c(Br)nc(Br)c1-c1nn2c([H])c(-n3nnc4c([H])c([H])c([H])c([H])c43)nc2c([H])c1[H],-0.7224929571617495,3.69,4.42 PEPRUX_BALKEF_16_7_3_opt.xyz,[H]C1=C(N([H])C(=S)N([H])c2c([H])c([H])c([H])c([H])c2SC([H])([H])[H])[N-]C(=c2c([H])c([H])c([H])c([H])c2=C([S+]=O)c2c(F)c(F)c(F)c(F)c2F)C(C([H])([H])[H])=C1[H],-0.7224926372896596,4.12,3.9 PEPRUX_APAKAE_18_14_6_opt.xyz,[H]c1c([H])c(-c2c([H])c([H])c(N([H])C(=S)N([H])C([H])(C([H])([H])[H])C([H])([H])[H])c(N([H])C(=S)N([H])C([H])(C([H])([H])[H])C([H])([H])[H])c2[H])c([H])c([H])c1C(=[S+][O-])c1c(F)c(F)c(F)c(F)c1F,-0.722397955151025,3.31,4.45 PEPRUX_MUGZET_17_18_1_opt.xyz,[H]C1=C(c2c([H])c([H])c([H])c(C(=[S+][O-])c3c(F)c(F)c(F)c(F)c3F)c2[H])SC([H])([H])C([H])([H])C([H])([H])C([H])([H])SC#CSC([H])([H])C([H])([H])C([H])([H])C([H])([H])S1,-0.7223775899612961,4.89,4.54 RUTXUA_DUTVIA_7_19_4_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])SC([H])([H])C1(N2[H])N([H])c2c([H])c([H])c([H])c(-c3c([H])c([H])c([H])c([H])c3[As-]3#S#[N+]SN=3)c2SC1([H])[H],-0.7221383256379895,5.41,3.56 IPUPOZ_XUTZEU_11_14_3_opt.xyz,[H]c1nn(-c2nc(-n3nc([H])c([H])c3-c3c(C#N)c([H])c4c(n[o+]n4[O-])c3[N+](=O)[O-])c([H])c(OC([H])(C([H])([H])[H])C([H])([H])[H])c2[H])c([H])c1[H],-0.7221099636460112,4.0,4.51 XESQOB_VECREB_3_22_4_opt.xyz,[H][C+]1[C+]2[C+]3[C-]([C+]([C-]1[H])C([H])([H])C([H])([H])[C-]1[C+](Br)[C-]([H])[C+]([C-]([H])[C-]1[C-]([H])[O-])C([H])([H])C2([H])[H])[c-]1[c+](Br)[n-][c+](Br)[c-]([H])[c+]1N1N([c-]2[c+]([H])[c+](Br)[n-][c-](Br)[c+]2[H])[Br+2]31,-0.7220991946189814,9.05,3.43 TOSDAZ_DALCIF_2_7_1_opt.xyz,[H]C1=NN(S(=O)(=O)c2c([H])c([H])c(C([H])([H])[H])c([H])c2C2=C(N([H])C([H])([H])[H])N([H])C([H])(c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C2=S)C([H])=C([H])C([H])=C1[H],-0.7220407646505451,4.08,4.06 PEPRUX_FEQMIZ_16_11_2_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])SC1(C(=O)N([H])c3c(-c4c([H])c([H])c([H])c([H])c4C(=[S+][O-])c4c(F)c(F)c(F)c(F)c4F)c([H])c([H])c([H])c31)N2[H],-0.7220039793601971,4.46,4.54 PEPRUX_ACAFOA01_17_12_8_opt.xyz,[H]c1nc(C([H])([H])N([H])C(=S)N([H])c2c([H])c([H])c(OC([H])([H])[H])c(-c3c([H])c([H])c([H])c(C(=[S+][O-])c4c(F)c(F)c(F)c(F)c4F)c3[H])c2[H])c([H])c([H])c1[H],-0.7219408579344406,3.14,4.52 PEPRUX_ATUGAZ_16_10_3_opt.xyz,[H]C1=C(C2([H])N(C(=S)N([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])=C([H])C(=c2c([H])c([H])c([H])c([H])c2=C([S+]=O)c2c(F)c(F)c(F)c(F)c2F)[N-]1,-0.721828156334737,4.66,4.12 PEPRUX_AKIWOG_16_6_1_opt.xyz,[H]c1c([H])c([H])c(-c2c([H])c(F)c([H])c([H])c2N=C2OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])N2[H])c(C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c1[H],-0.7217666342694309,3.8,3.94 BUYFIL03_LUXREC_10_5_7_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])[N+]#[N+]c1c([H])c([H])c([H])c(-c3c([H])c([H])c([H])c([H])c3C(=[C-][N-2])S(#[O+])(C([H])([H])[H])C([H])([H])[H])c1C([H])([H])C2([H])[H],-0.7217604500756909,4.3,3.22 PEPRUX_XEVVIF_18_6_6_opt.xyz,[H]c1c([H])c(C([H])([H])[H])c(Cl)c(-c2c([H])c([H])c(C(=[S+][O-])c3c(F)c(F)c(F)c(F)c3F)c([H])c2[H])c1[N-]C1=[S+]C2(C([H])([H])C([H])([H])N1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H],-0.7217202528163835,4.83,4.88 PEPRUX_HEMMAQ_16_23_8_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])SC1([H])C([H])(N2[H])N2c3c([H])c([H])c([H])c(-c4c([H])c([H])c([H])c([H])c4C(=[S+][O-])c4c(F)c(F)c(F)c(F)c4F)c3SC2([H])C1([H])[H],-0.7216798423090153,4.76,4.7 XESQOB_MEJHOY_3_16_6_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])-c1c([H])c([H])c([H])c([H])c1C([H])([H])c1c([H])c(-c3c(Br)nc(Br)c([H])c3N=Nc3c([H])c(Br)nc(Br)c3[H])c([H])c([H])c1C2([H])[H],-0.7215732182790212,3.32,3.88 XESQOB_ZIYSEH_3_13_2_opt.xyz,[H]c1nc(-n2nnc(C3([H])C([H])([H])C3([H])[H])c2[H])c(-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])c([H])c1C(=O)OC([H])([H])C([H])([H])[H],-0.7215644751085619,3.74,4.05 PEPRUX_IZUTUU_16_11_3_opt.xyz,[H]c1c([H])c([H])c(-c2c([H])c([H])c3c(c2[H])c(C([H])([H])C([H])(C(=O)[O-])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])n3[H])c(C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c1[H],-0.7215006073145954,4.14,4.41 RUTXUA_YISQAU_7_8_1_opt.xyz,[H]c1c([H])c([H])c(C(=O)c2c([S-])[s+]c3n(C([H])([H])[H])c([H])c(-c4c([H])c([H])c([H])c([H])c4[As-]4#S#[N+]SN=4)n23)c([H])c1[H],-0.7214450561949682,5.07,3.8 PEPRUX_ROVZOU_16_8_2_opt.xyz,[H]c1c([H])c([H])c(-c2c([H])c([H])c3c4c([H])c([H])c([H])c([H])c4n(C([H])([H])C([H])([H])S(=O)(=O)C([H])([H])[H])c3c2[H])c(C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c1[H],-0.7214403647376484,3.2,4.44 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RUTXUA_AZOYAQ_11_22_7_opt.xyz,[H]c1c([H])c(OC([H])([H])[H])c(N([H])C(=S)N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])Cl)c(-c2c([H])c([H])c([As-]3#S#[N+]SN=3)c([H])c2[H])c1OC([H])([H])[H],-0.7167567975961328,4.29,3.5 XESQOB_KAFYEW_3_23_1_opt.xyz,[H]c1c(Br)nc(Br)c([H])c1N=Nc1c([H])c(Br)nc(Br)c1-c1c(C2([H])N([H])N(C([H])([H])[H])C(=O)N(C([H])([H])[H])N2[H])nn([H])c1[H],-0.7167315277010238,4.4,4.5 XESQOB_BUWLAI_3_11_1_opt.xyz,[H]c1oc(C2([H])OC(=O)C([H])([H])C2([H])C(=O)OC([H])([H])[H])c(-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])c1[H],-0.7164237041264311,4.57,3.87 RUTXUA_OQURUO_11_23_18_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])SC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2(c1c([H])c([H])c(N([H])[H])c(-c2c([H])c([H])c([As-]3#S#[N+]SN=3)c([H])c2[H])c1[H])C([H])([H])[H],-0.7163064176934377,4.81,3.74 TOYVUB_RARFAU_8_26_14_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])C1([H])N(C([H])([H])[H])c3c([H])c([H])c(-c4c([H])c5c(c([H])c4Br)C([H])([H])C([H])([H])c4c([H])c(Br)c([H])c([H])c4N=N5)c([H])c3[B-]1([H])[N+]2(C([H])([H])[H])C([H])([H])[H],-0.716139551086497,4.69,4.51 RUTXUA_ZANNIO_9_24_11_opt.xyz,[H]Oc1c([H])c([H])c([H])c(-c2c([H])c([H])c([H])c([As-]3#S#[N+]SN=3)c2[H])c1C([H])([H])c1c([H])c([H])c(N([H])C([H])([H])[H])c(Br)c1[H],-0.715964261181187,4.25,4.81 XESQOB_UJIHAX_3_14_3_opt.xyz,[H]c1c([H])c(N([H])C(=O)N([H])c2nn([H])c(C([H])([H])[H])c2[H])c(-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])c([N+](=O)[O-])c1[H],-0.7159583968595369,3.59,4.05 RUTXUA_YIDBOE_7_5_1_opt.xyz,[H]c1c([H])c([H])c([As-]2#S#[N+]SN=2)c(-c2c([H])n(C([H])([H])C([H])([H])n3c([H])c([H])n(C([H])([H])[H])c3=[Se])c(=[Se])n2C([H])([H])[H])c1[H],-0.7159295017474088,5.36,4.52 TOSDAZ_JUGRIP_2_18_5_opt.xyz,[H]C1=NN(S(=O)(=O)c2c([H])c([H])c(C([H])([H])[H])c([H])c2-c2c([H])n(C([H])([H])c3nc([H])c([H])c([H])c3[H])c(=[Se])n2C([H])([H])c2nc([H])c([H])c([H])c2[H])C([H])=C([H])C([H])=C1[H],-0.71591777310411,3.57,3.86 TOYVUB_TOBQUY_8_12_8_opt.xyz,[H]c1c([H])c([H])c(N([H])C(=[Se])N([H])c2c([H])c([H])c(OC([H])([H])[H])c(-c3c([H])c4c(c([H])c3Br)C([H])([H])C([H])([H])c3c([H])c(Br)c([H])c([H])c3N=N4)c2[H])c(OC([H])([H])[H])c1[H],-0.7158682995541926,3.24,4.12 PEPRUX_QIYDUX_16_8_1_opt.xyz,[H]c1c([H])c([H])c(-c2c([H])c([H])c3c(N([H])[H])c2C([H])([H])SC([H])([H])c2c([H])c([H])c([H])c(c2N([H])[H])C([H])([H])SC3([H])[H])c(C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c1[H],-0.7158202121166655,5.18,4.25 RUTXUA_HUPCIF_11_29_5_opt.xyz,[H]c1c([H])c(N([H])C2([H])C([H])(C(=O)OC([H])([H])[H])OC([H])([H])C2(C([H])([H])[H])C([H])([H])[H])c(-c2c([H])c([H])c([As-]3#S#[N+]SN=3)c([H])c2[H])c([H])c1OC([H])([H])[H],-0.7156917301605223,4.98,3.05 IPUPOZ_AGIMEK_11_28_6_opt.xyz,[H]c1c([H])c2c(c(-c3c(C#N)c([H])c4c(n[o+]n4[O-])c3[N+](=O)[O-])c1[H])C([H])([H])N(C([H])(C(=O)[O-])C([H])([H])c1c([H])[n+]([H])c([H])n1[H])C2=O,-0.7156238106534164,5.16,4.44 XESQOB_KUSMAN_3_27_9_opt.xyz,[H]c1c([H])c([H])c(-c2c([H])c([H])c(-c3c([H])c([H])c(-c4c(Br)nc(Br)c([H])c4N=Nc4c([H])c(Br)nc(Br)c4[H])c([H])c3[H])c([H])c2[H])c(Br)c1[H],-0.7155909704521778,3.12,3.98 XESQOB_POXZUY_3_24_2_opt.xyz,[H]OC([H])([H])C1([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c(-c3c(Br)nc(Br)c([H])c3N=Nc3c([H])c(Br)nc(Br)c3[H])c2[H])C([H])([H])C([H])(O[H])C1(F)F,-0.7155734841112588,4.45,4.24 TOSDAZ_ADIXAP_8_28_6_opt.xyz,[H]C([H])=C([H])C([H])([H])N(C(=[Se])N([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])=C([H])C1=NN(S(=O)(=O)c2c([H])c([H])c(C([H])([H])[H])c([H])c2[H])C([H])=C([H])C([H])=C1[H],-0.7154982075460827,3.63,3.4 XESQOB_LUHNAG_3_33_6_opt.xyz,[H]c1c([H])c(-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])c2c(c1[H])C1([H])OC2([H])C2([H])c3c(C([H])([H])[H])c(Cl)c([H])c([H])c3C([H])([H])C12[H],-0.7154480942519864,5.57,4.24 XESQOB_WEYYEH_3_4_1_opt.xyz,[H][C+]1[C-]([H])[C-]2[C-]([C+]([H])[C-]1[C-]([O-])C([H])([H])C1([H])SC([H])([H])C([H])([H])C([H])([H])C1(F)F)[Br+2]1N([c+]3[c-]([H])[c+](Br)[n-][c+](Br)[c-]32)N1[c-]1[c+]([H])[c+](Br)[n-][c-](Br)[c+]1[H],-0.7154247435894172,7.83,4.01 RUTXUA_CIMPAP_7_12_4_opt.xyz,[H]c1nc2c(c([H])c1[H])Sc1c(c(C([H])([H])[H])c(C([H])([H])[H])c(-c3c([H])c([H])c([H])c([H])c3[As-]3#S#[N+]SN=3)c1C([H])([H])[H])O2,-0.7154201587561275,4.75,4.17 RUTXUA_EMOBOY_11_15_13_opt.xyz,[H]c1c([H])c2c(c(-c3c([H])c([H])c([As-]4#S#[N+]SN=4)c([H])c3[H])c1OC([H])([H])[H])C([H])([H])c1c(c([H])c(C([H])([H])[H])c([H])c1C([H])([H])[H])O2,-0.7154186660197076,4.36,3.61 PEPRUX_WACXAB_18_2_5_opt.xyz,[H]c1c([H])c(-c2c([H])c([H])c([H])c3nc(SC([H])([H])C([H])([H])N4C(=O)OC([H])([H])C4([H])[H])n([H])c23)c([H])c([H])c1C(=[S+][O-])c1c(F)c(F)c(F)c(F)c1F,-0.7153997935663983,3.5,4.55 PEPRUX_KUTDOU_16_10_1_opt.xyz,[H]OC1([H])C([H])([H])OC([H])(N2C(=c3c([H])c([H])c([H])c([H])c3=C([S+]=O)c3c(F)c(F)c(F)c(F)c3F)[N-]c3c2nc(N([H])[H])n([H])c3=O)C1([H])N([H])[H],-0.7153712183263607,5.37,4.45 XESQOB_VALPUV_3_15_1_opt.xyz,[H]OC1([H])C(c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])=C(C([H])([H])C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])(O[H])C([H])([H])C1([H])[H],-0.7153511730087218,4.33,4.28 PEPRUX_TUSXAJ_17_5_8_opt.xyz,[H]c1c([H])c(C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c([H])c(-c2c([H])c([H])c([H])c3c2SC2([H])c4c([H])c([H])c(OC([H])([H])[H])c([H])c4C([H])([H])C([H])([H])N2C3([H])[H])c1[H],-0.7153285687143627,4.0,4.66 DNBZFX01_COKXUX_16_11_4_opt.xyz,[H]c1nn(C(SC([H])([H])[H])(n2nc([H])c([H])c2[H])n2nc([H])c(-c3c([N+](=O)[O-])c([H])c([N+](=O)[O-])c4[n-]o[n+](=O)c34)c2[H])c([H])c1[H],-0.7152565974941167,4.52,3.72 DNBZFX01_YAQWAR_13_18_1_opt.xyz,[H]C#CC([H])(C([H])([H])[H])C(O[H])(c1c([H])c([H])c(F)c(-c2c([N+](=O)[O-])c([H])c3c([n-]o[n+]3=O)c2[N+](=O)[O-])c1F)C([H])([H])[N+]1=NC2([H])[N-]C12[H],-0.7149002599858768,6.11,4.53 PEPRUX_SILJEC_16_12_2_opt.xyz,[H]c1c([H])c([H])c(-c2c([H])c([H])c3c(c2[H])N([H])C2(C([H])([H])[H])C([H])([H])[S+]([O-])C([H])([H])C3([H])C2([H])[H])c(C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c1[H],-0.7144378315677925,5.65,4.48 PEPRUX_TUSXAJ_16_27_6_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])SC1([H])c3c([H])c(-c4c([H])c([H])c([H])c([H])c4C(=[S+][O-])c4c(F)c(F)c(F)c(F)c4F)c(OC([H])([H])[H])c([H])c3C([H])([H])C([H])([H])N1C2([H])[H],-0.7143918766108653,3.93,4.34 RUTXUA_ENANIQ_7_4_1_opt.xyz,[H]Oc1c([H])c([H])c(SC([H])([H])C([H])([H])c2c([H])c([H])c(N([H])[H])c([H])c2[H])c([H])c1-c1c([H])c([H])c([H])c([H])c1[As-]1#S#[N+]SN=1,-0.7142385512557344,4.11,3.36 PEPRUX_IPATZL01_17_10_10_opt.xyz,[H][N-]c1[s+]nc(N([H])c2c([H])c([H])c([H])c([H])c2[H])n1-c1c([H])c([H])c([H])c(-c2c([H])c([H])c([H])c(C(=[S+][O-])c3c(F)c(F)c(F)c(F)c3F)c2[H])c1[H],-0.7140917299664323,3.77,4.48 XESQOB_KUBLUP_3_5_2_opt.xyz,[H][c+]1[n-][c-](SC([H])([H])S[c-]2[n-][c-]([H])[c-]3[c-]([c+]2[H])-[c-]2[c+](Br)[n-][c+](Br)[c-]([H])[c+]2N2N([c-]4[c+]([H])[c+](Br)[n-][c-](Br)[c+]4[H])[Br+2]32)[c+]([H])[c-]([H])[c+]1Br,-0.7139666599792492,8.46,3.67 RUTXUA_AMBNZA01_11_5_10_opt.xyz,[H]C1=C([H])C(=[As-]2#S#[N+][S+]=N2)C([H])=C([H])C1=c1c([H])c([H])c(=C([O-])[O-])c([H])c1[N+]([H])([H])[H],-0.7138799746428641,6.34,3.7 PEPRUX_BEGBAQ_16_3_2_opt.xyz,[H]C([H])=C([H])C([H])([H])c1c([H])c(OC([H])([H])[H])c(OC([H])([H])C2([H])OC(N([H])[H])=NC2([H])[H])c([H])c1-c1c([H])c([H])c([H])c([H])c1C(=[S+][O-])c1c(F)c(F)c(F)c(F)c1F,-0.7138173863372573,4.07,4.48 XESQOB_KUVPUP_3_14_4_opt.xyz,[H]c1nn2c([H])c(-n3nnc4c(-c5c(Br)nc(Br)c([H])c5N=Nc5c([H])c(Br)nc(Br)c5[H])c([H])c([H])c([H])c43)nc2c([H])c1[H],-0.7137395507953621,3.82,4.44 XESQOB_YAHMAY_3_18_4_opt.xyz,[H]c1c([H])c([H])c(C(=O)c2nnn(-c3c([H])c([H])c(C([H])([H])[H])c([H])c3[H])c2-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])c([H])c1[H],-0.7136522257147966,3.36,4.34 PEPRUX_YAGGAQ_17_11_5_opt.xyz,[H]c1c([H])c([H])c(N([H])C(=S)N([H])c2c([H])c([H])c([H])c(-c3c([H])c([H])c([H])c(C(=[S+][O-])c4c(F)c(F)c(F)c(F)c4F)c3[H])c2OC([H])([H])[H])c(OC([H])([H])[H])c1[H],-0.7135861188162007,3.13,3.99 PEPRUX_CEXBUE_16_24_3_opt.xyz,[H]C1=C([H])C2([H])N(C(=Nc3c([H])c([H])c(Cl)c([H])c3-c3c([H])c([H])c([H])c([H])c3C(=[S+][O-])c3c(F)c(F)c(F)c(F)c3F)OC2([H])[H])N([H])C1([H])C([H])([H])[H],-0.7133032452646266,4.75,3.85 PEPRUX_NAVNEE_17_11_5_opt.xyz,[H]c1c([H])c(C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c([H])c(-c2c([H])c([H])c([H])c3c2nc(N([H])[H])n3C2=[S+]C([H])([H])C([H])([H])C([H])([H])[N-]2)c1[H],-0.7133005796638768,4.26,4.75 PEPRUX_JORGAY_16_7_2_opt.xyz,[H]c1c([H])c([H])c(-c2c([H])c(B(c3c([H])c([H])c([H])n3C([H])([H])[H])N(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])n(C([H])([H])[H])c2[H])c(C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c1[H],-0.7132299945560207,4.07,4.73 XESQOB_DEPFEJ_3_20_4_opt.xyz,[H]OC([H])(C([H])([N+]1=NC2([H])[N-]C12[H])C([H])([H])c1c(F)c([H])c([H])c([H])c1-c1c(Br)nc(Br)c([H])c1N=Nc1c([H])c(Br)nc(Br)c1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],-0.713200672947772,5.55,4.13 PEPRUX_XEVVIF_17_11_4_opt.xyz,[H]c1c([H])c(C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c([H])c(-c2c([H])c(C([H])([H])[H])c(Cl)c([H])c2[N-]C2=[S+]C3(C([H])([H])C([H])([H])N2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c1[H],-0.7131039649525674,4.82,4.87 TOSDAZ_DALCIF_11_20_22_opt.xyz,[H]C1=NN(S(=O)(=O)c2c([H])c([H])c(C([H])([H])[H])c([H])c2[H])C([H])=C(c2c([H])c([H])c([H])c([H])c2C2([H])N([H])C(N([H])C([H])([H])[H])=C([H])C(=S)C2([H])[H])C([H])=C1[H],-0.713101192727788,4.09,3.54 XESQOB_UCINAX_3_34_2_opt.xyz,[H]OC([H])(C([H])([H])n1nnc(-c2c([H])c([H])c([H])c([H])c2-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H],-0.7130029919961635,3.95,4.34 XESQOB_NATSEJ_3_15_5_opt.xyz,[H]c1nc(-c2nnn(-c3c([H])c([H])c(OC([H])([H])[H])c(-c4c(Br)nc(Br)c([H])c4N=Nc4c([H])c(Br)nc(Br)c4[H])c3[H])c2[H])nc([H])c1[H],-0.712854358098352,3.57,4.4 PEPRUX_SILJEC_16_11_1_opt.xyz,[H]c1c([H])c([H])c(-c2c([H])c([H])c([H])c3c2N([H])C2(C([H])([H])[H])C([H])([H])[S+]([O-])C([H])([H])C3([H])C2([H])[H])c(C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c1[H],-0.7128478540325223,5.66,4.31 PEPRUX_RUXPIK_16_16_1_opt.xyz,[H]c1c([H])c([H])c(-c2c([H])c([H])c([H])c(N([H])C(=S)N([H])C([H])([H])C([H])([H])C([H])([H])N3C([H])([H])C([H])([H])OC([H])([H])C3([H])[H])c2[H])c(C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c1[H],-0.7127251297739992,3.13,4.86 XESQOB_XAYJUE_3_9_3_opt.xyz,[H]c1c([H])c(Br)c([H])c(-c2c(-c3c(Br)nc(Br)c([H])c3N=Nc3c([H])c(Br)nc(Br)c3[H])c([H])c([H])c3c2oc2c([H])c([H])c([H])c([H])c23)c1[H],-0.7126319403717843,3.41,4.18 PEPRUX_XEVWOM_17_11_3_opt.xyz,[H]c1c([H])c(C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c([H])c(-c2c([H])c(OC([H])([H])[H])c([H])c([H])c2N([H])C2=[S+]C3(C([H])([H])C([H])([H])[N-]2)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c1[H],-0.7125789482288774,4.63,4.68 TOSDAZ_FUQSUG_11_5_22_opt.xyz,[H]C1=NN(S(=O)(=O)c2c([H])c([H])c(C([H])([H])[H])c([H])c2[H])C([H])=C(c2c([H])c([H])c(-n3c(C([H])([H])[H])c([H])n(C([H])(C([H])([H])[H])C([H])([H])[H])c3=S)c([H])c2[H])C([H])=C1[H],-0.7125187056519308,3.29,4.02 PEPRUX_ENANAI_16_6_2_opt.xyz,[H]Oc1c([H])c([H])c(C([H])([H])Sc2c([H])c([H])c(N([H])[H])c([H])c2[H])c(-c2c([H])c([H])c([H])c([H])c2C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c1[H],-0.7123132411461324,3.22,3.75 PEPRUX_IPATZL01_17_11_11_opt.xyz,[H][N-]c1[s+]nc(N([H])c2c([H])c([H])c([H])c([H])c2[H])n1-c1c([H])c([H])c(-c2c([H])c([H])c([H])c(C(=[S+][O-])c3c(F)c(F)c(F)c(F)c3F)c2[H])c([H])c1[H],-0.7121142807061639,3.73,4.55 XESQOB_LIPDOG_3_15_4_opt.xyz,[H]OC(=O)c1c([H])c(-n2nc([H])c([H])c2[H])nc(-n2nc([H])c([H])c2-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])c1[H],-0.7120669396368462,3.75,4.15 DNBZFX01_CIPTAX_13_22_2_opt.xyz,[H]c1nc(N([H])C([H])([H])n2nc(C([H])([H])[H])c([H])c2C([H])([H])[H])c(-c2c([N+](=O)[O-])c([H])c3c([n-]o[n+]3=O)c2[N+](=O)[O-])c([H])c1[H],-0.7118951683245263,3.99,3.65 IPUPOZ_COTYOC_11_21_3_opt.xyz,[H]OC([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])(c1c([H])c([H])c(-c2c(C#N)c([H])c3c(n[o+]n3[O-])c2[N+](=O)[O-])c([H])c1[H])[N+]1=NC2(N([H])[H])[N-]C12[H],-0.711847400759089,5.64,4.34 XESQOB_JEVTOU_3_7_2_opt.xyz,[H]c1c(Br)nc(Br)c([H])c1N=Nc1c([H])c(Br)nc(Br)c1-c1c([H])c(Cl)c([H])c(C(=O)C([H])([H])C([H])([H])n2nnc3c([H])c([H])c([H])c([H])c32)c1[H],-0.7118194652632301,3.44,4.5 XESQOB_NAGLUF_3_19_6_opt.xyz,[H]c1nc(-c2nnn(-c3c([H])c([H])c(Cl)c([H])c3-c3c(Br)nc(Br)c([H])c3N=Nc3c([H])c(Br)nc(Br)c3[H])c2[H])c([H])c([H])c1[H],-0.711803898154851,3.5,4.18 XESQOB_SODRUA_3_12_5_opt.xyz,[H]OC(=O)c1nnn(-c2c([H])c([H])c([H])c([H])c2O[H])c1-c1c(Br)nc(Br)c([H])c1N=Nc1c([H])c(Br)nc(Br)c1[H],-0.711803898154851,3.56,4.25 XESQOB_MIMKID_3_17_3_opt.xyz,[H]c1c([H])c(-c2nnn(C([H])([H])[P-](#[O+])(OC([H])([H])C([H])([H])[H])OC([H])([H])C([H])([H])[H])c2[H])c([H])c(-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])c1[H],-0.7116025919862228,4.36,4.04 PEPRUX_AJAQAG_17_6_9_opt.xyz,[H]c1nc(C([H])([H])N([H])C(=[Se])c2sc([H])c([H])c2[H])c([H])c(-c2c([H])c([H])c([H])c(C(=[S+][O-])c3c(F)c(F)c(F)c(F)c3F)c2[H])c1[H],-0.7115427759053954,3.56,4.43 XESQOB_VALTAE_3_15_2_opt.xyz,[H]Oc1c([H])c([H])c(C([H])=C2C(=O)C([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])C([H])([H])[H])c(-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])c1[H],-0.7115405368007651,4.51,3.98 XESQOB_MIRQOV_3_12_3_opt.xyz,[H]O[C-]1[C+]([H])[C+]2[C-]([C-](Cl)[C-]1[H])[Br+2]1N([c+]3[c-]([H])[c+](Br)[n-][c+](Br)[c-]32)N1[c-]1[c+]([H])[c+](Br)[n-][c-](Br)[c+]1[H],-0.7113503195312565,8.21,3.14 RUTXUA_OXEDIG_11_20_13_opt.xyz,[H]c1c([H])c(Sc2c([H])c([H])c(C([H])([H])[H])c([H])c2[H])c(OC([H])([H])[H])c(-c2c([H])c([H])c([As-]3#S#[N+]SN=3)c([H])c2[H])c1OC([H])([H])[H],-0.7113484002987167,4.11,2.94 TOSDAZ_NEVSOX_3_19_9_opt.xyz,[H]C1=NN(S(=O)(=O)c2c([H])c([H])c(C([H])([H])[H])c(-c3c([H])c([H])c([H])c(C([H])([H])n4c([H])c([H])n(C([H])([H])[H])c4=[Se])c3[H])c2[H])C([H])=C([H])C([H])=C1[H],-0.7113464810661767,3.43,4.29 XESQOB_QATKOM_3_6_1_opt.xyz,[H]O[C+]1[C-](Br)[C+]([H])[C-]([c-]2[c+]([H])[c-](Br)[c+](O[H])[c-](Br)[c+]2[H])[C-]2[C-]1[Br+2]1N([c+]3[c-]([H])[c+](Br)[n-][c+](Br)[c-]32)N1[c-]1[c+]([H])[c+](Br)[n-][c-](Br)[c+]1[H],-0.7112494531988822,8.41,3.5 DNBZFX01_COSKAX_13_11_2_opt.xyz,[H]c1c([H])c(C2(C([H])([H])[H])c3c([H])c([H])c(-c4c([N+](=O)[O-])c([H])c5c([n-]o[n+]5=O)c4[N+](=O)[O-])n3C(c3c([H])c([H])c([H])n3[H])(C([H])([H])[H])C2([H])[H])n([H])c1[H],-0.7112245031758636,5.36,3.85 PEPRUX_JIPYEN_16_13_2_opt.xyz,[H]C1=C2C([H])([H])N(C(=O)C([H])([H])C([H])([H])C2([H])[H])N(c2c([H])c([H])c([H])c([H])c2-c2c([H])c([H])c([H])c([H])c2C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)C1([H])[H],-0.7111764157383363,4.79,4.48 XESQOB_TUPBEM_3_20_7_opt.xyz,[H]c1nn(-c2nnc(N([H])c3c([H])c([H])c([H])c([H])c3[H])c([H])c2[H])c([H])c1-c1c(Br)nc(Br)c([H])c1N=Nc1c([H])c(Br)nc(Br)c1[H],-0.7111364317270885,3.47,4.14 TOYVUB_CUSNIO01_11_9_22_opt.xyz,[H]c1c([H])c2c(c([H])c1Br)C([H])([H])C([H])([H])c1c(c([H])c([H])c(Br)c1-c1c(-c3c([H])c4c([H])c([H])c([H])c([H])c4n3C([H])([H])[H])c3c([H])c([H])c([H])c([H])c3n1C([H])([H])[H])N=N2,-0.7111315270217087,3.26,4.81 XESQOB_XEJFAW_3_6_1_opt.xyz,[H]c1c(Br)nc(Br)c([H])c1N=Nc1c([H])c(Br)nc(Br)c1-c1c(C([H])([H])[H])c(C([H])([H])[H])c([H])c(C([H])([H])c2c([H])c(C([H])([H])[H])c(C([H])([H])[H])c([H])c2C([H])([H])[H])c1C([H])([H])[H],-0.7110635008905724,3.56,3.64 TOYVUB_YIZCOB_6_19_5_opt.xyz,[H]c1c([H])c([H])c(-c2nnn(-c3c([H])c([H])c(N(C([H])([H])[H])C([H])([H])[H])c([H])c3-c3c([H])c(Br)c([H])c4c3N=Nc3c([H])c([H])c(Br)c([H])c3C([H])([H])C4([H])[H])c2[H])c([H])c1[H],-0.7110375912512837,3.18,4.66 XESQOB_MOSSET_3_10_2_opt.xyz,[H]c1nc(-c2nnn(C([H])([H])C([H])([H])C([H])([H])Br)c2[H])c(-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])c([H])c1[H],-0.7110104021236356,3.72,4.3 TOSDAZ_ADIXAP_2_28_2_opt.xyz,[H]C1=NN(S(=O)(=O)c2c([H])c([H])c(C([H])([H])[H])c([H])c2C([H])=C([H])C([H])([H])N(C(=[Se])N([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])=C([H])[H])C([H])=C([H])C([H])=C1[H],-0.7108366049547454,3.73,3.75 RUTXUA_ZUHVON_9_17_9_opt.xyz,[H]c1c([H])c(-c2c([H])c([H])c([H])c(C3([H])c4c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c4C([H])([H])C([H])([H])N3[H])c2[H])c([H])c([As-]2#S#[N+]SN=2)c1[H],-0.7108359652105655,4.3,4.24 XESQOB_WEPZAV_3_17_3_opt.xyz,[H]c1c([H])c([H])c(-c2nnn(C34[N-]C3([H])[N+](C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C4c3c(Br)nc(Br)c([H])c3N=Nc3c([H])c(Br)nc(Br)c3[H])c2[H])c([H])c1[H],-0.7107986468000675,5.03,4.24 XESQOB_POKTAN_3_23_6_opt.xyz,[H]c1c([H])c(-n2nnc(-c3c([H])c([H])c(-c4c(Br)nc(Br)c([H])c4N=Nc4c([H])c(Br)nc(Br)c4[H])c([H])c3[H])c2[H])c([H])c([H])c1Cl,-0.7107970474396177,3.29,4.33 RUTXUA_QAFKOZ_9_7_5_opt.xyz,[H]c1nc([P-](#[Se+])(c2nc([H])c([H])c([H])c2[H])c2nc([H])c(-c3c([H])c([H])c([H])c([As-]4#S#[N+]SN=4)c3[H])c([H])c2[H])c([H])c([H])c1[H],-0.710712174711742,5.15,4.1 XESQOB_JIPWUB_3_15_1_opt.xyz,[H]c1sc(C2(C([H])([H])[H])OC(=S)N([H])C2([H])c2c([H])c([H])c([H])c([H])c2[H])c(-c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])c1[H],-0.7106035248251789,4.66,4.17 RUTXUA_AMBNZA01_7_5_2_opt.xyz,[H]C1=C([H])C(=c2c([H])c([H])c(=C([O-])[O-])c([H])c2[N+]([H])([H])[H])C(=[As-]2#S#[N+][S+]=N2)C([H])=C1[H],-0.7105717508642402,6.29,3.87 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PEPRUX_OPEKOK02_17_24_7_opt.xyz,[H]c1c([H])c([H])c(-c2c([H])c([H])c([H])c(C(=[S+][O-])c3c(F)c(F)c(F)c(F)c3F)c2[H])c(Oc2c([H])c(N([H])[H])c([H])c([H])c2N([H])S(=O)(=O)C([H])([H])[H])c1[H],-0.71022245054198,3.21,4.29 PEPRUX_XEVWOM_16_12_2_opt.xyz,[H]c1c([H])c([H])c(-c2c([H])c(N([H])C3=[S+]C4(C([H])([H])C([H])([H])[N-]3)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])c([H])c([H])c2OC([H])([H])[H])c(C(=[S+][O-])c2c(F)c(F)c(F)c(F)c2F)c1[H],-0.7101718041277324,4.59,4.43 IPUPOZ_QERLOP_11_20_3_opt.xyz,[H]C1=C([H])C(=C2N=N[N+](C([H])([H])c3nn([H])c(=S)o3)=C2c2c(C#N)c([H])c3n([O-])onc-3c2=[N+]([O-])[O-])C([H])=C([H])C1=[O+]C([H])([H])[H],-0.7100835194308978,5.18,4.97 PEPRUX_AJAQAG_16_8_3_opt.xyz,[H]c1nc(C([H])([H])N([H])C(=[Se])c2sc([H])c([H])c2[H])c([H])c([H])c1-c1c([H])c([H])c([H])c([H])c1C(=[S+][O-])c1c(F)c(F)c(F)c(F)c1F,-0.7099970473425725,3.52,4.48 XESQOB_VOWVOU_3_4_1_opt.xyz,[H]C1=C(Br)[N-]C(Br)=C([H])[C-]1N1N2c3c([H])c(Br)nc(Br)c3-c3c([H])c(Cl)c([H])c([H])c3C3([H])N(c4c([H])c([H])c(Cl)c([H])c4[H])C(=O)C([H])([H])[S+2]213,-0.7099228370176969,6.17,4.3 RUTXUA_DUTVIA_7_13_1_opt.xyz,[H]c1c([H])c([H])c2c(c1[H])SC([H])([H])C1(N2[H])N([H])c2c(c([H])c([H])c([H])c2-c2c([H])c([H])c([H])c([H])c2[As-]2#S#[N+]SN=2)SC1([H])[H],-0.7098777350530093,5.4,3.57 RUTXUA_IJUBIY_7_2_1_opt.xyz,[H]c1c([H])c([H])c([As-]2#S#[N+]SN=2)c(-c2c([H])n([H])c(=S)n2C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H],-0.7097898768522942,5.04,2.97 RUTXUA_TIABUR_9_7_3_opt.xyz,[H]c1c([H])c2c([H])c(c1[H])[AsH-]1[N-][S+](N=[SH]1)[S+]=C(N([H])C([H])([H])[H])N([H])C([H])([H])C([H])([H])SC([H])([H])c1nc-2n([H])c1[H],-0.7097248361939975,7.74,4.68 XESQOB_JUKWAQ_3_17_5_opt.xyz,[H]c1nc([H])c(-n2nnc(-c3nc([H])c(-c4c(Br)nc(Br)c([H])c4N=Nc4c([H])c(Br)nc(Br)c4[H])c([H])c3[H])c2[H])c([H])c1[H],-0.7097161996475685,3.55,4.27 XESQOB_REWGOS_3_8_2_opt.xyz,[H]c1nnn(-c2c([H])c([H])c([H])c(Br)c2[H])c1-c1c([H])c([H])c(Cl)c([H])c1-c1c(Br)nc(Br)c([H])c1N=Nc1c([H])c(Br)nc(Br)c1[H],-0.7096033914238349,3.57,4.22 RONKOW_DAKFAZ_23_4_5_opt.xyz,[H]c1c([H])c(N=Nc2c(C([H])([H])[H])nn(C([H])([H])[H])c2C([H])([H])[H])c([H])c(-c2c([H])c([H])c([H])c3c2O[B-]([H])(c2n(C([H])([H])C([H])([H])C([H])([H])[H])c([H])c([H])[n+]2C([H])([H])C([H])([H])C([H])([H])[H])O3)c1[H],-0.709457742998863,4.34,4.72 XESQOB_HUCSEE_3_11_2_opt.xyz,[H]c1c([H])c(-c2oc3c([H])c(-c4c(Br)nc(Br)c([H])c4N=Nc4c([H])c(Br)nc(Br)c4[H])c(F)c([H])c3c2[S+]([O-])C([H])([H])[H])c([H])c([H])c1Br,-0.7094477203400434,4.37,4.2 RUTXUA_FOKJIY_9_9_7_opt.xyz,[H]Oc1c([H])c([H])c([H])c([H])c1C1([H])N(C([H])([H])[H])c2c([H])c([H])c([H])c(-c3c([H])c([H])c([H])c([As-]4#S#[N+]SN=4)c3[H])c2N1C([H])([H])[H],-0.7094357784486847,4.65,4.62 XESQOB_IZIZUO_3_4_1_opt.xyz,[H]OC([H])(C1=C(c2c(Br)nc(Br)c([H])c2N=Nc2c([H])c(Br)nc(Br)c2[H])C2([H])C3([H])C([H])=C([H])C([H])(C3([H])[H])C2([H])C1=O)c1c([H])c([H])c([H])c([H])c1[H],-0.709419571596125,5.58,3.97 PEPRUX_XUBPUF01_17_8_10_opt.xyz,[H]c1nc(N([H])C(=S)N([H])c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])c(-c2c([H])c([H])c([H])c(C(=[S+][O-])c3c(F)c(F)c(F)c(F)c3F)c2[H])c([H])c1[H],-0.7093811869453274,3.15,4.01 RUTXUA_GOSYOF_9_3_7_opt.xyz,[H]c1c([H])c([H])c([Se]C([H])([H])C([H])(c2c([H])c([H])c([H])c([H])c2-c2c([H])c([H])c([H])c([As-]3#S#[N+]SN=3)c2[H])N([H])[H])c([H])c1[H],-0.7093715907826279,4.68,3.1 RUTXUA_ZUJVOS_11_27_24_opt.xyz,[H]c1nc(C2(C([H])([H])[H])Sc3c([H])c([H])c([H])c([H])c3N2[H])c(-c2c([H])c([H])c([As-]3#S#[N+]SN=3)c([H])c2[H])c([H])c1[H],-0.709305590508062,4.89,3.58 PEPRUX_QEGMEU_16_8_2_opt.xyz,[H]C1=C([H])C(=c2c([H])c([H])c([H])c([H])c2=C([S+]=O)c2c(F)c(F)c(F)c(F)c2F)C([H])=C(C([H])([H])C([H])([H])N([H])C(=S)N([H])c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])[N-]1,-0.7092967407135721,3.99,4.35 1c([H])c([H])c([H])c([H])c1[H],1.015271050924937,0.0,0.0 COJMAR_DEXRIH_7_7_3_opt.xyz,[H]c1c2nc(c([H])c1[H])C([H])([H])C([H])([H])c1c([H])c([H])c(c3c([H])c([H])c(-c4c([H])c([H])c5c(n[o+]n5[O-])c4F)c([H])c13)C([H])([H])C2([H])[H],1.015272706784121,5.07,4.78 BRPSYD10_KASQAX_8_26_5_opt.xyz,[H]OC([H])([H])C([H])(c1c([H])c([H])c(-c2nc([H])c([H])c([H])c2-[n+]2noc([O-])c2Br)c([H])c1[H])N([H])c1c([H])c([H])c(Cl)c([H])c1Br,1.0157594785754676,3.72,4.33 PMBSYD_DOJNAS_10_6_5_opt.xyz,[H]C([H])=C(c1c([O-])on[n+]1-c1c([H])c([H])c(-c2c([H])n(C([H])([H])[H])c(C([H])([H])[H])[n+]2[O-])c([H])c1[H])C([H])(C([H])([H])[H])C([H])([H])[H],1.0157765303983783,4.12,3.82 BRPSYD10_UJULIU_12_14_4_opt.xyz,[H]ON=C(C([H])=C(C(=NO[H])N([H])[H])c1c([H])c([H])nc([H])c1-[n+]1noc([O-])c1Br)N([H])[H],1.0158070626746045,4.52,3.98 ZZZKEA01_LEJKUH_8_19_7_opt.xyz,[H]c1c([H])c(=c2c([H])c([H])c(=[B-]3N(C([H])([H])[H])C([H])([H])C([H])([H])N3C([H])([H])[H])c([H])c2B2N(C([H])([H])[H])C([H])([H])C([H])([H])N2C([H])([H])[H])c([H])c2c1=NO[N+]2=O,1.0161813184936643,5.11,4.7 ZZZKEA01_FAWHOB_7_5_2_opt.xyz,[H]C1=C(c2c([H])c([H])c3c([n-]o[n+]3=O)c2[H])N(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])B(C([H])([H])[Si](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])N1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],1.0162264883468888,4.83,3.07 ZZZKEA01_EVARID_8_4_7_opt.xyz,[H]c1c([H])c(-c2c([H])c([H])c3[n-]o[n+](=O)c3c2[H])c2[s+]c(N([H])N([H])[H])[n-]c2c1C([H])([H])[H],1.0162421282950713,5.07,4.0 BRPSYD10_LUTHUE_8_7_1_opt.xyz,[H]c1nc(C(=C2N(C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C(=O)C([H])([H])C2([H])[H])c2c([H])c([H])c([H])c([H])c2[H])c(-[n+]2noc([O-])c2Br)c([H])c1[H],1.016585803827519,3.54,4.29 ZZZKEA01_RENQUZ_7_13_12_opt.xyz,[H]c1[s+]c(N([H])C(=O)N([H])c2c([H])c([H])c([H])c3c([H])c([H])c(-c4c([H])c([H])c5c([n-]o[n+]5=O)c4[H])c([H])c23)[n-]c1C([H])([H])[H],1.016609840871279,4.22,4.26 PMBSYD_PRHNCA01_10_2_7_opt.xyz,[H]C([H])=C(c1c([O-])on[n+]1-c1c([H])c([H])c(C2=C(C(=O)N([H])[H])C([H])([H])C([H])=C([H])N2C([H])([H])C([H])([H])C([H])([H])[H])c([H])c1[H])C([H])(C([H])([H])[H])C([H])([H])[H],1.0167879062159477,3.99,4.48 COJMAR_BIHLAI_9_18_11_opt.xyz,[H]c1c([H])c([H])c([N+]2=N[N+]([O-])=c3c2c([H])c([H])c([H])c3=c2c([H])c(F)c3c(c2[H])N([O-])ON=3)c([H])c1[H],1.01688124656619,4.37,3.87 BRPSYD10_KODYEI_11_24_6_opt.xyz,[H]OC1([H])C([H])([H])OC([H])(N([H])c2c([H])c([H])c(Cl)c(-c3c([H])nc([H])c(-[n+]4noc([O-])c4Br)c3[H])c2[H])C([H])([H])C1([H])O[H],1.0173702185745253,4.74,4.07 BRPSYD10_EVIWOW_8_17_4_opt.xyz,[H]OC([H])([H])c1c([H])c(N([H])[H])c([H])c([H])c1-c1nc([H])c([H])c([H])c1-[n+]1noc([O-])c1Br,1.0177252430486128,3.55,3.68 BRPSYD10_BIHLAI_10_24_14_opt.xyz,[H]c1nc(-c2c([H])c([H])c([H])c3c2n(-c2c([H])c([H])c([H])c([H])c2[H])n[n+]3[O-])c([H])c([H])c1-[n+]1noc([O-])c1Br,1.0178146838362412,3.71,4.23 BRPSYD10_IWAVAD_8_22_2_opt.xyz,[H]C(C(=O)OC([H])([H])[H])=C(N([H])C([H])(C(=O)N([H])[H])c1c([H])c([H])c([H])c([H])c1-c1nc([H])c([H])c([H])c1-[n+]1noc([O-])c1Br)C([H])(C([H])([H])[H])C([H])([H])[H],1.0180534407813902,4.22,4.19 BRPSYD10_HUBZEL_12_20_4_opt.xyz,[H]c1nc([H])c(-[n+]2noc([O-])c2Br)c(-c2nc(C(=O)N([H])[H])c(N([H])[H])n2C([H])([H])C([H])([H])[H])c1[H],1.0181017162160113,3.83,4.42 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BRPSYD10_MUTLUL_8_4_2_opt.xyz,[H]c1nc(-c2nc(SC([H])([H])C([H])([H])Sc3nc([H])c([H])n3C([H])([H])[H])n(C([H])([H])[H])c2[H])c(-[n+]2noc([O-])c2Br)c([H])c1[H],1.0299686674616018,3.83,4.51 BRPSYD10_KIHBOS_11_4_3_opt.xyz,[H]C1=C(c2c([H])nc([H])c(-[n+]3noc([O-])c3Br)c2[H])N(C([H])([H])[H])B(C([H])([H])[H])N1C([H])([H])[H],1.0301317759669162,4.8,4.02 BRPSYD10_EXIRAF_11_38_10_opt.xyz,[H]OC([H])(c1c([H])c([H])c(-c2c([H])nc([H])c(-[n+]3noc([O-])c3Br)c2[H])c(N([H])[H])c1[H])C([H])([H])C12C([H])([H])C3([H])C([H])([H])C([H])(C([H])([H])C([H])(C3([H])[H])C1([H])[H])C2([H])[H],1.0302132144731795,5.27,4.63 ZZZKEA01_TIDBOX_8_15_17_opt.xyz,[H]c1c([H])c([H])c(B2N([H])N(C([H])([H])[H])B(c3c([H])c([H])c([H])c(-c4c([H])c([H])c5[n-]o[n+](=O)c5c4[H])c3[H])N2N([H])C([H])([H])[H])c([H])c1[H],1.0302189240410262,4.47,4.22 BRPSYD10_QIBMIY_11_21_10_opt.xyz,[H]OC([H])([H])C1([H])N(C([H])([H])C([H])=C([H])c2c([H])nc([H])c(-[n+]3noc([O-])c3Br)c2[H])C(=C(C#N)c2sc([H])c([H])c2[H])SC1([H])[H],1.0302857944223047,4.71,5.0 BRPSYD10_HELFAF_10_9_7_opt.xyz,[H]c1nc(-c2c([H])c(N([H])[Si]([H])([H])c3c([H])c([H])c(C([H])([H])[H])c([H])c3[H])c(F)c([H])c2F)c([H])c([H])c1-[n+]1noc([O-])c1Br,1.0303020044182907,3.9,4.02 COJMAR_TUGMIT_7_23_2_opt.xyz,[H]C1=C([H])C(=[N+]([H])[H])C(=[N+]([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(c2c([H])c([H])c3c(c2F)[N-]ON3[O-])=C1[H],1.0303263133420537,5.07,3.69 BRPSYD10_SABKEL_8_7_2_opt.xyz,[H]Oc1c([H])c(-c2nc([H])c([H])c([H])c2-[n+]2noc([O-])c2Br)c([H])n(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c1=O,1.030366140851471,3.64,4.36 BRPSYD10_IXIYAP_10_12_7_opt.xyz,[H]c1nc(-c2c([H])c([H])c([H])c(C([H])([H])n3c([H])nc(C(=O)OC([H])([H])C([H])([H])[H])c3N([H])[H])c2[H])c([H])c([H])c1-[n+]1noc([O-])c1Br,1.0304702793541787,3.41,3.82 BRPSYD10_ZUZXAT_10_13_2_opt.xyz,[H]OC([H])([H])C1([H])OC([H])([H])C([H])(n2c(-c3nc([H])c(-[n+]4noc([O-])c4Br)c([H])c3[H])nc3c(=O)n([H])c(N([H])[H])nc32)C([H])([H])C1([H])O[H],1.0305515971876127,4.92,4.97 ZZZKEA01_GOSYOF_7_9_9_opt.xyz,[H]c1c([H])c([H])c(C([H])(N([H])[H])C([H])([H])[Se]c2c([H])c([H])c([H])c([H])c2-c2c([H])c([H])c3c([n-]o[n+]3=O)c2[H])c([H])c1[H],1.0305964204905946,4.16,3.44 BRPSYD10_SAXJIN_11_28_8_opt.xyz,[H]c1nc([H])c(-[n+]2noc([O-])c2Br)c([H])c1-c1n(C([H])([H])[H])c(C([H])([H])[H])c(C(=O)N([H])c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])[n+]1[O-],1.030694378798958,3.79,4.29 COJMAR_BIHLAI_9_22_13_opt.xyz,[H]c1c([H])c([H])c([N+]2=N[N+]([O-])=c3c([H])c([H])c(=c4c([H])c(F)c5c(c4[H])N([O-])ON=5)c([H])c32)c([H])c1[H],1.0308152857863198,4.52,3.7 COJMAR_NAPKAR01_9_4_5_opt.xyz,[H]c1c([H])c([H])c(=c2c([H])c(F)c3c(c2[H])N([O-])ON=3)c2c1N=C(N([H])N([H])[H])[S+]=2,1.0308651600251175,4.83,4.11 BRPSYD10_SIFQON_12_15_29_opt.xyz,[H]C1=C([H])C2([H])C([H])=C(c3c([H])c([H])nc([H])c3-[n+]3noc([O-])c3Br)C3([H])C4([H])C([H])=C1C23C12C3([H])C([H])=C([H])C1([H])C([H])=C([H])C42C([H])=C3[H],1.0308738463851739,7.71,3.36 BRPSYD10_HELFAF_8_13_5_opt.xyz,[H]c1nc(-c2c([H])c([Si]([H])([H])N([H])c3c([H])c([H])c(F)c([H])c3F)c([H])c([H])c2C([H])([H])[H])c(-[n+]2noc([O-])c2Br)c([H])c1[H],1.0310098318894294,3.86,4.2 BRPSYD10_FOJZEM_8_18_2_opt.xyz,[H]OC([H])([H])C([H])([H])C([H])(N([H])c1c([H])c([H])c([H])c(-c2nc([H])c([H])c([H])c2-[n+]2noc([O-])c2Br)c1[H])C([H])([H])O[H],1.0311065118757683,3.88,4.33 BRPSYD10_GALQIU_10_27_4_opt.xyz,[H]c1nc(-c2c([H])c([N+]([H])=[P-]3(=O)N([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])N3[H])c([H])c([H])c2C([H])([H])[H])c([H])c([H])c1-[n+]1noc([O-])c1Br,1.031296054655314,4.93,4.44 COJMAR_GOSYOF_7_27_6_opt.xyz,[H]c1c([H])c([H])c(C([H])(N([H])[H])C([H])([H])[Se]c2c([H])c([H])c(-c3c([H])c([H])c4c(n[o+]n4[O-])c3F)c([H])c2[H])c([H])c1[H],1.031305117107617,3.97,4.07 COJMAR_UGUYIE_7_20_2_opt.xyz,[H]C1=C(OC([H])([H])[H])C(C2=[O+]C3([H])C([H])([H])C(c4c([H])c([H])c5c(c4F)[N-]ON5[O-])=C([H])C3([H])C2([H])C([H])([H])[H])=[O+]C1=O,1.031398882381898,6.09,4.51 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ZZZKEA01_MAXXEQ_8_12_9_opt.xyz,[H]c1c([H])c(-c2c([H])c([H])c3[n-]o[n+](=O)c3c2[H])c([H])c([H])c1S[B-]([H])([H])[N+]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],1.032912904063766,4.6,3.55 ZZZKEA01_MOXBUZ_9_8_8_opt.xyz,[H]C(C([H])=C(c1c([H])c([H])c([H])c2[n-]o[n+](=O)c12)N([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C([H])N([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H],1.0329214696025806,4.11,2.87 BRPSYD10_VIGNIL_8_11_1_opt.xyz,[H]c1nc(-c2c([H])c(OC([H])([H])[H])c([H])c([H])c2N([H])[S+]([O-])C([H])([H])[H])c(-[n+]2noc([O-])c2Br)c([H])c1[H],1.033134170151936,4.43,3.76 ZZZKEA01_ISEPAY_6_19_1_opt.xyz,[H]OC1([H])C([H])([H])C([H])(C(=C([H])c2c([H])c([H])c([H])c3c2[n-]o[n+]3=O)C([H])([H])[H])C([H])([H])C([H])([H])C1(O[H])C([H])([H])N([H])c1c([H])c([H])c([H])c([H])c1[H],1.0331654270141908,4.72,3.82 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BRPSYD10_SIFQON_8_29_7_opt.xyz,[H]C1=C([H])C2([H])C([H])=C([H])C3([H])C4([H])C([H])=C1C23C12C3([H])C([H])=C([H])C1([H])C(c1nc([H])c([H])c([H])c1-[n+]1noc([O-])c1Br)=C([H])C42C([H])=C3[H],1.0364315024500343,7.73,3.19 ZZZKEA01_TUHSAS_9_7_11_opt.xyz,[H]c1c([H])c([H])c([P-](#[Se+])(c2c([H])c([H])c([H])c(-c3c([H])c([H])c([H])c4[n-]o[n+](=O)c34)c2[H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H],1.0366147366538556,4.93,2.86 BRPSYD10_KASQAX_10_8_6_opt.xyz,[H]OC([H])([H])C([H])(c1c([H])c([H])c([H])c([H])c1[H])N([H])c1c([H])c(-c2nc([H])c(-[n+]3noc([O-])c3Br)c([H])c2[H])c(Cl)c([H])c1Br,1.036689585826458,3.86,3.93 COJMAR_BIHLAI_7_20_5_opt.xyz,[H]c1c([H])c([H])c([N+]2=N[N+](=O)c3c([H])c(-c4c([H])c([H])c5c(c4F)[N-]ON5[O-])c([H])c([H])c32)c([H])c1[H],1.0366921448929884,4.27,3.73 BRPSYD10_SIFQON_10_9_11_opt.xyz,[H]C1=C(c2nc([H])c(-[n+]3noc([O-])c3Br)c([H])c2[H])C2([H])C([H])=C([H])C3([H])C4([H])C([H])=C1C23C12C3([H])C([H])=C([H])C1([H])C([H])=C([H])C42C([H])=C3[H],1.036767477125529,7.68,3.18 ZZZKEA01_HILBIO_8_37_8_opt.xyz,[H]c1c([H])c(-c2c([H])c([H])c3[n-]o[n+](=O)c3c2[H])c([H])c(C([H])([H])C([H])([H])C([H])([H])[P-]2(#[Se+])C3([H])C([H])([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C3([H])[H])c1[H],1.0370037240514527,5.21,4.87 COJMAR_TUGMIT_7_25_3_opt.xyz,[H]C1=C([H])C(=[N+]([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=[N+]([H])[H])C([H])=C1c1c([H])c([H])c2c(c1F)[N-]ON2[O-],1.0371465915886475,5.08,3.83 PMBSYD_QUBTAK_14_7_11_opt.xyz,[H]OC([H])([H])C([H])([H])n1c([H])c([H])c([H])c1-c1c([H])c(C([H])=C(c2c([O-])on[n+]2-c2c([H])c([H])c([H])c([H])c2[H])C([H])(C([H])([H])[H])C([H])([H])[H])c([H])n1C([H])([H])C([H])([H])O[H],1.0372164397217893,3.87,4.43 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ZZZKEA01_XILBAV_8_14_8_opt.xyz,[H][c+]1[c+]2[n-]on([O-])[c+]2[c-]([H])[c+](-[c-]2[c+]([H])[c-]([H])[c+]([H])[c-]([C-]3[N-]O[Si+](F)(C([H])([H])[H])(C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])O3)[c+]2[H])[c-]1[H],1.051673679072453,7.29,3.25 BRPSYD10_SARXIV_11_1_15_opt.xyz,[H]C(=C(c1c([H])nc([H])c(-[n+]2noc([O-])c2Br)c1[H])N(C([H])([H])[H])S(=O)(=O)c1c([H])c([H])c(C([H])([H])[H])c([H])c1[H])c1c([H])c([H])c([H])c([H])c1[H],1.0522805298938374,3.52,3.68 ZZZKEA01_AJUSUU_8_13_12_opt.xyz,[H]C(=C(c1c([H])c([H])c2[n-]o[n+](=O)c2c1[H])C([H])([H])N([H])c1c([H])c([H])c([H])c([H])c1[H])N1C(=O)OC([H])([H])C1([H])[H],1.0527490947029985,3.89,3.56 DNBZFX01_NEPFOG_13_5_1_opt.xyz,[H]c1c([H])c([H])c2[s+][b-](O[b-]3sc4c([H])c([H])c(-c5c([N+](=O)[O-])c([H])c6c([n-]o[n+]6=O)c5[N+](=O)[O-])c([H])c4[s+]3)sc2c1[H],1.0528503074767703,5.33,3.37 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COJMAR_TUGMIT_7_27_4_opt.xyz,[H]C1=C([H])C(=[N+]([H])[H])C(=[N+]([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C1c1c([H])c([H])c2c(c1F)[N-]ON2[O-],1.0600810918626316,5.08,3.56 COJMAR_DEBFOI_9_18_9_opt.xyz,[H]C1=c2c([H])c([H])c(=c3c([H])c(F)c4c(c3[H])N([O-])ON=4)c([H])c2C([H])([H])[N+]2=C1C([H])([H])C([H])([H])C2=O,1.0606824606976144,4.79,4.64 ZZZKEA01_GIHVOK_8_27_9_opt.xyz,[H]c1c([H])c(-c2c([H])c([H])c3[n-]o[n+](=O)c3c2[H])c([H])c([H])c1[N-]C1=[Se+]C([H])([H])C2([H])C([H])([H])N1C([H])([H])C([H])([H])C2([H])[H],1.0608079585559906,6.12,4.65 COJMAR_JUXGUG_9_25_11_opt.xyz,[H]c1c([H])c([H])c(C([H])([N+]([H])=[N+]([H])c2c([H])c([H])c([H])c(-c3c([H])c(F)c4c(c3[H])N([O-])O[N-]4)c2[H])C(F)(F)F)c([H])c1[H],1.0612154459327985,4.81,3.94 ZZZKEA01_MEDMEO_8_22_15_opt.xyz,[H]c1c([H])c([H])c(C([H])([H])N2C(=Nc3c([H])c([H])c([H])c(-c4c([H])c([H])c5[n-]o[n+](=O)c5c4[H])c3[H])OC([H])([H])C2([H])[H])c([H])c1[H],1.06186561741854,3.52,3.93 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ZZZKEA01_XILBAV_8_15_9_opt.xyz,[H][c+]1[c+]2[n-]on([O-])[c+]2[c-]([H])[c+](-[c+]2[c-]([H])[c+]([H])[c-]([C-]3[N-]O[Si+](F)(C([H])([H])[H])(C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])O3)[c+]([H])[c-]2[H])[c-]1[H],1.0623722892229417,7.26,3.11 BRPSYD10_SEFQAV_8_23_3_opt.xyz,[H]Oc1c(C([H])([H])C([H])([H])[H])n(C([H])([H])c2c([H])c([H])c(C([H])([H])[H])c([H])c2-c2nc([H])c([H])c([H])c2-[n+]2noc([O-])c2Br)c([H])c([H])c1=O,1.062685477141276,3.59,4.76 XESQOB_TRIRED_3_1_1_opt.xyz,[H]OC(C([H])=[O+][H])=C1ON(N=c2c([H])c(Br)[n-]c(Br)c2[H])c2c([H])c(Br)nc(Br)c21,1.0627364042147405,5.27,3.43 ZZZKEA01_TIDBOX_8_14_16_opt.xyz,[H]c1c([H])c([H])c(B2N([H])N(C([H])([H])[H])[B-](=c3c([H])c([H])c([H])c([H])c3=c3c([H])c([H])c4c(c3[H])[N+](=O)ON=4)N2N([H])C([H])([H])[H])c([H])c1[H],1.062918557430846,4.62,3.87 ZZZKEA01_GOSYOF_8_19_16_opt.xyz,[H]c1c([H])c([H])c([Se]C([H])([H])C([H])(c2c([H])c([H])c(-c3c([H])c([H])c4[n-]o[n+](=O)c4c3[H])c([H])c2[H])N([H])[H])c([H])c1[H],1.062972449803659,4.06,3.29 BRPSYD10_JAKWIE_8_3_1_opt.xyz,[H]c1nc(-c2[n-]c(N([H])C([H])(N([H])c3[n-]c([H])c([H])[s+]3)C([H])([H])C([H])([H])[H])[s+]c2[H])c(-[n+]2noc([O-])c2Br)c([H])c1[H],1.0630001666300175,6.21,4.5 ZZZKEA01_TIDBOX_6_15_5_opt.xyz,[H]c1c([H])c([H])c(B2N([H])N(C([H])([H])[H])B(c3c([H])c([H])c([H])c(-c4c([H])c([H])c([H])c5c4[n-]o[n+]5=O)c3[H])N2N([H])C([H])([H])[H])c([H])c1[H],1.063299958379364,4.44,4.16 BRPSYD10_FITQUU_8_4_1_opt.xyz,[H]c1nc(-c2nc(-c3nc([H])c([H])n3C([H])([H])[H])n(C([H])([H])[H])c2[H])c(-[n+]2noc([O-])c2Br)c([H])c1[H],1.0636109905807354,3.84,4.3 PMBSYD_DIXYOY_8_9_2_opt.xyz,[H]C([H])=C(c1c([O-])on[n+]1-c1c([H])c([H])c([H])c([H])c1C1=C([H])C([H])(C([H])([H])[H])C2=C(OC([H])([H])C3([H])N(C2=O)C([H])([H])C([H])([H])C3([H])[H])N1C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H],1.0636774555444934,4.84,4.38 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