REMARK Name = BDB061223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.366 -0.456 -0.987 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.476 0.585 -0.864 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.009 1.303 -2.008 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -3.087 2.068 -1.574 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -3.847 2.882 -2.424 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.490 2.915 -3.772 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.422 2.165 -4.251 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -4.392 3.899 -4.860 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.217 1.844 -0.233 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -3.920 2.269 0.360 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -1.679 1.355 -3.381 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -2.236 0.997 0.241 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -2.208 0.734 1.664 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -3.177 0.875 2.398 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -0.958 0.423 2.068 0.00 0.00 -0.460 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.757 0.294 3.484 0.00 0.00 +0.229 C ATOM 17 C LIG 1 -0.477 1.653 4.099 0.00 0.00 +0.048 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -0.242 -1.509 0.145 0.00 0.00 +0.239 C ATOM 19 N LIG 1 -1.372 -2.307 0.290 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -2.172 -2.101 -0.296 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 0.781 -1.667 0.807 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 -1.468 -3.498 1.151 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -1.270 -3.143 2.630 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -0.445 -4.562 0.724 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -2.881 -4.090 0.985 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 27 ATOM 26 C LIG 1 1.715 1.055 -0.934 0.00 0.00 +0.217 C ATOM 27 N LIG 1 0.910 0.083 -1.517 0.00 0.00 -0.281 N ATOM 28 O LIG 1 2.781 1.392 -1.460 0.00 0.00 -0.276 OA BRANCH 26 29 ATOM 29 C LIG 1 1.282 1.687 0.373 0.00 0.00 +0.096 C BRANCH 29 30 ATOM 30 C LIG 1 2.239 2.773 0.881 0.00 0.00 +0.010 C BRANCH 30 31 ATOM 31 C LIG 1 2.091 4.089 0.105 0.00 0.00 +0.013 C BRANCH 31 32 ATOM 32 C LIG 1 3.060 5.170 0.587 0.00 0.00 +0.088 C BRANCH 32 34 ATOM 33 C LIG 1 2.434 6.082 3.020 0.00 0.00 +0.004 C ATOM 34 C LIG 1 2.713 5.670 1.927 0.00 0.00 -0.106 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 BRANCH 27 35 ATOM 35 C LIG 1 1.503 -0.652 -2.641 0.00 0.00 +0.144 C BRANCH 35 36 ATOM 36 C LIG 1 2.116 -1.972 -2.227 0.00 0.00 -0.024 A ATOM 37 C LIG 1 1.497 -3.186 -2.561 0.00 0.00 +0.046 A ATOM 38 C LIG 1 2.059 -4.394 -2.148 0.00 0.00 +0.162 A ATOM 39 F LIG 1 1.444 -5.540 -2.473 0.00 0.00 -0.202 F ATOM 40 C LIG 1 3.233 -4.417 -1.409 0.00 0.00 +0.193 A ATOM 41 F LIG 1 3.762 -5.585 -1.021 0.00 0.00 -0.199 F ATOM 42 C LIG 1 3.854 -3.221 -1.081 0.00 0.00 +0.162 A ATOM 43 F LIG 1 4.994 -3.228 -0.376 0.00 0.00 -0.202 F ATOM 44 C LIG 1 3.308 -2.003 -1.485 0.00 0.00 +0.046 A ENDBRANCH 35 36 ENDBRANCH 27 35 ENDBRANCH 1 27 TORSDOF 14