From 2b654ce5817ad8a2420b8ad1b10fff40a9adfa73 Mon Sep 17 00:00:00 2001 From: lingyu zeng Date: Wed, 25 Sep 2024 18:29:48 +0800 Subject: [PATCH] update --- .../Conformer3D_COMPOUND_CID_2733285.gro | 38 ------------------- 1 file changed, 38 deletions(-) delete mode 100644 script/S112D/Conformer3D_COMPOUND_CID_2733285.gro diff --git a/script/S112D/Conformer3D_COMPOUND_CID_2733285.gro b/script/S112D/Conformer3D_COMPOUND_CID_2733285.gro deleted file mode 100644 index 35af87e..0000000 --- a/script/S112D/Conformer3D_COMPOUND_CID_2733285.gro +++ /dev/null @@ -1,38 +0,0 @@ -Conformer3D_COMPOUND_CID_2733285 - 35 - 1MOL N 1 -0.539 0.212 -0.953 - 1MOL N 2 -1.066 0.319 -0.942 - 1MOL N 3 -1.349 0.194 -1.089 - 1MOL C 4 -0.707 0.366 -0.976 - 1MOL C 5 -0.661 0.237 -0.951 - 1MOL C 6 -0.753 0.135 -0.922 - 1MOL C 7 -0.889 0.163 -0.919 - 1MOL C 8 -0.935 0.292 -0.945 - 1MOL C 9 -0.844 0.394 -0.973 - 1MOL C 10 -1.141 0.309 -1.056 - 1MOL C 11 -1.207 0.178 -1.092 - 1MOL C 12 -1.163 0.136 -1.232 - 1MOL C 13 -1.044 0.042 -1.222 - 1MOL C 14 -0.921 0.109 -1.282 - 1MOL C 15 -1.074 -0.087 -1.298 - 1MOL O 16 -0.454 0.307 -0.982 - 1MOL O 17 -0.496 0.091 -0.927 - 1MOL O 18 -1.154 0.405 -1.129 - 1MOL H01 19 -0.636 0.446 -0.999 - 1MOL H02 20 -0.717 0.034 -0.902 - 1MOL H03 21 -0.960 0.084 -0.897 - 1MOL H04 22 -0.879 0.495 -0.994 - 1MOL H05 23 -1.177 0.101 -1.020 - 1MOL H06 24 -1.135 0.224 -1.290 - 1MOL H07 25 -1.246 0.085 -1.282 - 1MOL H08 26 -1.025 0.018 -1.118 - 1MOL H09 27 -0.837 0.039 -1.280 - 1MOL H10 28 -0.942 0.137 -1.385 - 1MOL H11 29 -0.896 0.198 -1.224 - 1MOL H12 30 -1.162 -0.071 -1.362 - 1MOL H13 31 -0.989 -0.113 -1.361 - 1MOL H14 32 -1.094 -0.167 -1.228 - 1MOL H 33 -1.111 0.347 -0.855 - 1MOL H 34 -1.377 0.233 -0.999 - 1MOL H 35 -1.377 0.264 -1.158 - 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000