REMARK Name = BDB012709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.086 -0.431 -1.007 0.00 0.00 -0.262 N ATOM 2 C LIG 1 0.553 -1.620 -1.504 0.00 0.00 +0.071 A ATOM 3 C LIG 1 1.941 -1.504 -1.454 0.00 0.00 +0.044 A ATOM 4 C LIG 1 2.731 -2.581 -1.905 0.00 0.00 +0.051 A ATOM 5 C LIG 1 2.090 -3.723 -2.384 0.00 0.00 +0.124 A ATOM 6 C LIG 1 0.705 -3.824 -2.423 0.00 0.00 +0.040 A ATOM 7 F LIG 1 2.832 -4.752 -2.814 0.00 0.00 -0.205 F ATOM 8 C LIG 1 2.193 -0.209 -0.903 0.00 0.00 +0.153 A ATOM 9 C LIG 1 -0.098 -2.769 -1.981 0.00 0.00 +0.031 A ATOM 10 N LIG 1 1.052 0.426 -0.633 0.00 0.00 -0.155 NA ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 3.454 0.249 -0.704 0.00 0.00 -0.296 N ATOM 12 H LIG 1 4.224 -0.368 -0.968 0.00 0.00 +0.154 HD BRANCH 11 13 ATOM 13 C LIG 1 3.948 1.465 -0.181 0.00 0.00 +0.065 A ATOM 14 C LIG 1 5.332 1.716 -0.063 0.00 0.00 +0.083 A ATOM 15 C LIG 1 5.793 2.933 0.463 0.00 0.00 +0.036 A ATOM 16 C LIG 1 4.869 3.875 0.862 0.00 0.00 +0.111 A ATOM 17 N LIG 1 3.542 3.687 0.772 0.00 0.00 -0.261 NA ATOM 18 C LIG 1 3.120 2.501 0.258 0.00 0.00 +0.134 A BRANCH 14 19 ATOM 19 C LIG 1 6.398 0.760 -0.466 0.00 0.00 +0.339 C ATOM 20 O LIG 1 7.597 0.956 -0.370 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 5.946 -0.405 -0.973 0.00 0.00 -0.477 OA ATOM 22 H LIG 1 6.779 -0.887 -1.175 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 14 19 ENDBRANCH 11 13 ENDBRANCH 8 11 BRANCH 1 23 ATOM 23 C LIG 1 -1.302 -0.036 -0.839 0.00 0.00 +0.147 C BRANCH 23 24 ATOM 24 C LIG 1 -1.813 -0.368 0.562 0.00 0.00 +0.056 C BRANCH 24 28 ATOM 25 C LIG 1 -5.190 1.518 3.162 0.00 0.00 +0.105 C ATOM 26 N LIG 1 -5.131 0.249 2.442 0.00 0.00 -0.301 NA ATOM 27 C LIG 1 -3.741 -0.187 2.196 0.00 0.00 +0.115 C ATOM 28 C LIG 1 -3.256 0.098 0.756 0.00 0.00 +0.134 C ATOM 29 O LIG 1 -4.068 -0.562 -0.233 0.00 0.00 -0.374 OA ATOM 30 C LIG 1 -5.434 -0.737 0.176 0.00 0.00 +0.175 C ATOM 31 C LIG 1 -5.897 0.326 1.182 0.00 0.00 +0.112 C ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 7