REMARK Name = BDB039647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.228 1.386 -0.380 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.966 0.434 -1.093 0.00 0.00 +0.153 A ATOM 3 F LIG 1 2.451 -0.116 -2.204 0.00 0.00 -0.203 F ATOM 4 C LIG 1 4.232 0.040 -0.664 0.00 0.00 +0.104 A ATOM 5 N LIG 1 4.963 -0.921 -1.388 0.00 0.00 -0.317 N ATOM 6 H LIG 1 4.562 -1.327 -2.226 0.00 0.00 +0.169 HD ATOM 7 C LIG 1 6.218 -1.360 -1.028 0.00 0.00 +0.275 A ATOM 8 C LIG 1 6.750 -0.762 0.162 0.00 0.00 +0.143 A ATOM 9 N LIG 1 6.045 0.173 0.871 0.00 0.00 -0.225 N ATOM 10 N LIG 1 6.710 0.620 1.955 0.00 0.00 -0.173 NA ATOM 11 C LIG 1 7.861 -0.058 1.925 0.00 0.00 +0.148 A ATOM 12 C LIG 1 7.951 -0.941 0.827 0.00 0.00 +0.105 A ATOM 13 O LIG 1 6.811 -2.199 -1.694 0.00 0.00 -0.266 OA ATOM 14 C LIG 1 4.767 0.612 0.493 0.00 0.00 +0.092 A ATOM 15 C LIG 1 4.059 1.565 1.224 0.00 0.00 +0.030 A ATOM 16 C LIG 1 2.790 1.950 0.782 0.00 0.00 +0.010 A ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 9.077 -1.837 0.487 0.00 0.00 +0.421 C ATOM 18 F LIG 1 9.613 -1.548 -0.724 0.00 0.00 -0.166 F ATOM 19 F LIG 1 8.709 -3.140 0.478 0.00 0.00 -0.166 F ATOM 20 F LIG 1 10.087 -1.727 1.391 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 1 21 ATOM 21 C LIG 1 0.861 1.816 -0.862 0.00 0.00 +0.122 C BRANCH 21 25 ATOM 22 N LIG 1 -2.502 0.248 -1.122 0.00 0.00 -0.324 N ATOM 23 C LIG 1 -2.225 1.677 -1.397 0.00 0.00 +0.120 C ATOM 24 C LIG 1 -1.439 2.332 -0.233 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -0.188 1.637 0.155 0.00 0.00 -0.295 NA ATOM 26 C LIG 1 -0.506 0.208 0.405 0.00 0.00 +0.103 C ATOM 27 C LIG 1 -1.290 -0.504 -0.726 0.00 0.00 +0.120 C BRANCH 22 32 ATOM 28 C LIG 1 -6.246 -0.651 0.517 0.00 0.00 +0.129 A ATOM 29 N LIG 1 -5.160 -1.128 1.159 0.00 0.00 -0.213 NA ATOM 30 C LIG 1 -3.956 -0.828 0.621 0.00 0.00 +0.235 A ATOM 31 F LIG 1 -2.903 -1.319 1.294 0.00 0.00 -0.182 F ATOM 32 C LIG 1 -3.740 -0.053 -0.538 0.00 0.00 +0.085 A ATOM 33 C LIG 1 -4.915 0.397 -1.165 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -6.175 0.107 -0.642 0.00 0.00 +0.035 A BRANCH 28 38 ATOM 35 C LIG 1 -9.833 -1.841 0.705 0.00 0.00 +0.128 C ATOM 36 N LIG 1 -8.563 -1.363 0.219 0.00 0.00 -0.313 N ATOM 37 H LIG 1 -8.279 -1.647 -0.709 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -7.575 -0.987 1.119 0.00 0.00 +0.262 C ATOM 39 O LIG 1 -7.754 -0.935 2.330 0.00 0.00 -0.269 OA ENDBRANCH 28 38 ENDBRANCH 22 32 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 5