SmilesFragFp 3D-Structure of SMILES (low-energy random, mmff94s+) 2D-Structure of SMILES Cnn Structure of SMILES SMILES IUPAC MMFF94 Energy Total Molweight V2#F-2,2$4//02/& !qzRVZAbJPvoIFlIZFOJhpFtrt_?~WWaU^`HZ`@R@@|@@ !Rb@K~@Oy?bOvrzA@ 01 gJPBADJHtPXaIjj@@ C(Cl)(Cl)(Cl)Cl tetrchloromethane 0.068194 153.823 /////.4! #qKRmmYp@@kMh`@Z@AX@@ !RGP@@ 00 fHeX@@ I hydrogen iodide Couldn't assign an atom type to atom 0 (I) 127.908 Nc4#V$2+4////( #qg^HxM`@@bG\TF{E^mxakyHzaKAw@JXc?T~K_uk\@E[e`yAqeeYszi[E}JfOyVhzBZdX_FvNZPtY\frqZPvLGVonBOIqxi_a}wKfcYENeMpUkEGSe^csGyZW}xWLJ?\~^A\OXFihBROhTzplZ{hqu@mAaX}k@@H@@x@@ !R@AM?DpAl_vp@D{Kx@@ 06 gGP@DiVj`@ CCCCCC hexane -5.4744 86.1772 Ne0@!V!802&F8////+ #qC}dbmG??i[|Ox?oR_NJzIA~HAMT{jqh_}GDRuFu?f\qRLwciqbSiDcSYU[NBKLkVAU[BKZjDfDmsG@vvWlW]tzgcz~XGg\ZdmAMAcO`felSc\`^ErP\oCWgV@zqq|p^IbogP?Ptkd]L@c@YNV`PBBiEYQ}j`@\@@T@D !RbOvw?_x@b@JH?[Kx@@ 06 gGP@LdbMU@@ CCCC(C)C 2-methylpentane 0.18486 86.1772 Ne0282V!802&F%F!V////! #qPDn[]BT|EJU??wrnoD@`KkmjyPZt@O^QQz|xVXRmSTFoyl@{CXEVFUPd|Qm`T]TEc_r}[XwU?`E\V\TdaQ{aBZmDi^KqoUru]{jReEfInlN{Tk{jJgQqM`@jTQyuigM[kBGRQf~[f?EQn?s~SFO@zmKr}}h`@X@@p@@ !RmpJH@oy?m?vH?[KhD@ 06 gGP@DjVj`@ CCC(CC)C 3-methylpentane 1.4523 86.1772 N@02!V!8)G&F/(4//+ #qhrpm|Wph_?|SgeSfiIZxnwt[cfEPF@RLqefLMy_\SnZM]M{eVNRzXULyNBfmW@|bM@W]|zOZQ_Us}jusfCTvMn?sbrQzXW]Iv{gIr~sFTHIxxP[\_|lE{hHZT{[zcF]uprKaDRH\UfnY_ilzavxqLpxm`Cj@@L@Ad@@ !Rb@Jw@oy??`BH?[KhD@ 06 gGP@DjZj`@ CC(C(C)C)C 2,3-dimethylbutane 6.4009 86.1772 N@02!V!8)H/!F//%F/! #qEw}k^g?IiXZcO`@@POQS}GvCAGX_WppuuDV\DFjZ]nvuoRoJW|gcxY{[Z|FOEHfzWqS}~TrNnUtNkPArGZfZocS[OvP]NXl^WlFfEH}zrnweOUUJ|\dRXPG[tnP_v[_Nc_Igo@jufumucgAIz\x^Ka?DlCk@@\@@`@@ !R@FpS@G|S[G|@D{KhD@ 06 gGP@Djfj`@ C(C)(C)(C)CC 2,2-dimethylbutane 10.235 86.1772 /////.4! #q_aU`[`@@kMj@@P@@h@@ !RGP@@ 00 fHfH@@ Br hydrogen bromide Couldn't assign an atom type to atom 1 (H) 80.9119 Nc$V$2/////$ #qXuz_OvVh@@@dvL?VyO~YIrgIDrFApIfWE`F{eTQwdb^gpfZNd@D]ZfvHqC`mO^yq{m`^wP}qnox~joQHVEzqF|]LFZ\ZxoMviHDgmXHw`\QBgLOvpkxCYS}w[X_L@eFN@}i@@@@AP@@ !R_vp@[G|S@ANrzA@ 05 gJP@DiZh@ CCCCC pentane -5.2718 72.1503 N@02!V!8)F////, #qvY{PlIICHt`aD~uqauee]`@@vHQCmNJZd~O|cRzeoLoArgh^zBzjRXP{NjrPFjajw]FEjxvZY]X@LW{[PqsSjjEJIoGlr}njQ[OrtdLnyUDuYdvdeTD\cJPm^eQ|Y^UQ~}j`@F@@`@@ !Rb@Jw@oy?bOvrzA@ 05 gJP@DjZh@ CCC(C)C 2-methylbutane 0.86079 72.1503 F@02/H/!F///) #q_rSunDaKP@qz[_P`_uTbG{{[_?|usOqrz\QesQ|eYfvfzor[z_jGEJJBmgwyX|KBz?jjMGd|z|QX{XhE]iujNfz[kHNxDxPR~VSiG_ReVmvgzbIkTRXFeEI|aLOUpp|b_}h@@@@@@@@ !Rm?w~@Oy?bOvrl@@ 05 gJP@H~j@@ C(C)(C)(C)C 2,2-dimethylpropane 8.5018 72.1503 N8$V/////* #q]PX@@OsfWTmkTYPWHkPTkjohW?QFSUnIDYVhySyL[fjWFdFsH@lylbQv?JgRNzPIEDlGBjOvU~j|NkWs?U[MqIovJAVCqXhLZ{Qx}YpI[]i@@A@@`@@ !R@Fq?[@@Sln`P 04 gC`@Dij@@ CCCC butane -5.076 58.1234 F@02/F////, #q@`PYABZTsqwycG??ga|W{VndbxJ]f?beaIwRIOPZh~RdVfG}dRhSG^NdqyRFVhEC}Ot_IDtFhdN`hp@CT^iGWUvdKXORUM@ZyLMGXq|}|}i@@\@@`@@ !Rm?w~@Hc}lk@@ 04 gC`@H}P@ CC(C)C 2-methylpropane -0.47752 58.1234 F8////// #qeoso}SL`_??ZH?hYQOp`B[YKVPeNzFL^X}YWy{VaC[wu]aGTIBQflbdNX|Lj}dpLnx{qE~iQBST[vkb[q]k@@Z@AH@@ !R_qL@D{Jp@@ 03 eM@Hz@ CCC propane -4.8973 44.0965 //!2///. #qUPm??s]^kMk@@Z@A@@@ !RGP@@ 00 fHdP@@ Cl hydrogen chloride Couldn't assign an atom type to atom 1 (H) 36.4609 //,8///$ #qACL@@FtqMoCk|avkkMj@@F@@p@D !RGP@@ 00 fH`P@@ S hydrogen sulfide 1.6493e-10 34.0819 4/////,3010 #qqGY??qUcMWyZiZXdRhDeVig[IEj@@N@AH@D !R@ANrl@@ 00 eFDBc@@ OO hydrogen peroxide 15.302 34.0139 F//////0 #q_?}lcxDJGqVsXH^nyciYJ_F_PIc|\ZLlz\TfuoY`Ov_}cisSXNjLg{aQWmi`@Z@AP@@ !R@ANrl@@ 02 eF@Hp@ CC ethane -4.7344 30.0696 !2/////+V! #qZXu??sJ{kITzUqFsXDj`@S@AD@D !R@ANrl@@ 01 eF`BN@ C#N hydrogen cyanide MMFF94 error code 2 27.0259 /////.8! #ql_zSAg??kMh@@H@@H@D !RGP@@ 00 fHd`@@ F hydrogen fluoride Couldn't assign an atom type to atom 1 (H) 20.0059 4//////0 #q`T_gLCASCIJx~w??kMj@@P@@H@D !RGP@@ 00 fI@@ O water 1.9016e-16 18.0149 !2/////. #qz`{D{g??LeWPGtFVFiAWgnbrkMi@@D@A`@D !RGP@@ 00 fJ@@ N ammonia 5.283e-11 17.0308 //////! #q]|@[H[NEKyECDP@@gOtsasumQtviBL{ekMh@@@@A@@@ !RGP@@ 01 fH@@ C methane 0.026383 16.0428