REMARK Name = BDB032144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.496 -0.152 -0.640 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -3.369 0.572 -1.005 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -3.293 1.753 -1.280 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.243 -0.367 -1.001 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -2.716 -1.598 -0.563 0.00 0.00 +0.017 A ATOM 6 C LIG 1 -1.847 -2.658 -0.455 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -0.503 -2.482 -0.789 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -0.028 -1.229 -1.240 0.00 0.00 -0.007 A ATOM 9 F LIG 1 -2.282 -3.850 -0.027 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -0.918 -0.147 -1.338 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.166 -1.520 -0.251 0.00 0.00 +0.147 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 -9.352 0.873 1.682 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -8.295 0.841 1.061 0.00 0.00 +0.219 C ATOM 14 N LIG 1 -7.103 1.131 1.676 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -7.170 1.282 2.674 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -5.855 0.760 1.230 0.00 0.00 +0.240 C ATOM 17 O LIG 1 -4.922 0.648 2.021 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -5.748 0.504 -0.283 0.00 0.00 +0.163 C ATOM 19 C LIG 1 -6.972 -0.283 -0.741 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -8.232 0.504 -0.411 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 8 21 ATOM 21 C LIG 1 1.432 -1.041 -1.564 0.00 0.00 +0.269 C BRANCH 21 22 ATOM 22 O LIG 1 2.067 -0.521 -0.394 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 3.403 -0.326 -0.538 0.00 0.00 +0.405 C ATOM 24 N LIG 1 3.883 0.182 0.635 0.00 0.00 -0.251 N ATOM 25 H LIG 1 3.168 0.307 1.339 0.00 0.00 +0.158 HD ATOM 26 O LIG 1 4.019 -0.577 -1.562 0.00 0.00 -0.226 OA BRANCH 24 27 ATOM 27 C LIG 1 5.202 0.540 0.960 0.00 0.00 +0.040 A ATOM 28 C LIG 1 6.282 0.419 0.083 0.00 0.00 +0.069 A ATOM 29 C LIG 1 7.576 0.796 0.472 0.00 0.00 +0.132 A ATOM 30 C LIG 1 7.785 1.300 1.755 0.00 0.00 +0.046 A ATOM 31 C LIG 1 6.712 1.425 2.639 0.00 0.00 +0.005 A ATOM 32 C LIG 1 5.428 1.047 2.243 0.00 0.00 +0.023 A BRANCH 29 33 ATOM 33 O LIG 1 8.528 0.619 -0.493 0.00 0.00 -0.406 OA BRANCH 33 34 ATOM 34 C LIG 1 9.863 0.975 -0.182 0.00 0.00 +0.575 C ATOM 35 F LIG 1 10.642 0.726 -1.257 0.00 0.00 -0.133 F ATOM 36 F LIG 1 9.962 2.289 0.112 0.00 0.00 -0.133 F ATOM 37 F LIG 1 10.334 0.246 0.854 0.00 0.00 -0.133 F ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 8 21 TORSDOF 7