REMARK Name = BDB039968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.155 -1.290 0.759 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.721 -0.949 1.794 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.578 -0.954 3.002 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.978 -0.523 1.167 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.143 -0.095 1.778 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.219 0.278 0.961 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.082 0.191 -0.445 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.890 -0.253 -1.054 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.838 -0.604 -0.213 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.465 -1.094 -0.548 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.623 -2.464 -0.170 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.270 -2.046 -0.234 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.492 -1.754 0.901 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.089 -1.923 2.150 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.414 -2.348 2.260 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.169 -2.604 1.116 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.488 -2.709 -1.503 0.00 0.00 +0.080 C ATOM 18 C LIG 1 3.840 -3.511 -2.661 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.041 -4.312 -2.815 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.486 -3.893 -1.501 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.174 -1.421 -1.986 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.116 -1.081 -1.054 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 4.949 1.259 -0.372 0.00 0.00 +0.151 C ATOM 24 N LIG 1 4.118 0.846 -1.471 0.00 0.00 -0.318 N ATOM 25 C LIG 1 4.201 -0.308 -2.209 0.00 0.00 +0.168 A ATOM 26 N LIG 1 3.229 -0.299 -3.103 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 2.499 0.850 -2.937 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 3.048 1.531 -1.959 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -2.750 -0.313 -2.552 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -1.978 0.698 -3.034 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.167 -1.468 -2.975 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.938 -0.230 -3.211 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.517 0.758 1.580 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.626 2.186 1.853 0.00 0.00 -0.295 NA ATOM 35 C LIG 1 -5.657 3.082 0.697 0.00 0.00 +0.121 C ATOM 36 C LIG 1 -5.344 4.464 1.273 0.00 0.00 +0.181 C ATOM 37 F LIG 1 -6.415 5.289 1.159 0.00 0.00 -0.244 F ATOM 38 C LIG 1 -5.033 4.229 2.742 0.00 0.00 +0.053 C ATOM 39 C LIG 1 -4.681 2.753 2.804 0.00 0.00 +0.087 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7