REMARK Name = BDB060125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.464 -0.353 0.978 0.00 0.00 +0.045 A ATOM 2 C LIG 1 1.164 -0.108 0.461 0.00 0.00 +0.098 A ATOM 3 C LIG 1 0.063 -0.849 0.957 0.00 0.00 +0.065 A ATOM 4 C LIG 1 0.282 -1.853 1.912 0.00 0.00 +0.025 A ATOM 5 C LIG 1 1.549 -2.075 2.437 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.625 -1.329 1.974 0.00 0.00 +0.024 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.959 0.889 -0.650 0.00 0.00 +0.421 C ATOM 8 F LIG 1 0.777 0.281 -1.858 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -0.104 1.717 -0.471 0.00 0.00 -0.166 F ATOM 10 F LIG 1 2.017 1.740 -0.835 0.00 0.00 -0.166 F ENDBRANCH 2 7 BRANCH 1 11 ATOM 11 N LIG 1 3.599 0.318 0.472 0.00 0.00 -0.314 N ATOM 12 H LIG 1 3.413 1.229 0.054 0.00 0.00 +0.152 HD BRANCH 11 15 ATOM 13 C LIG 1 7.279 0.479 -0.001 0.00 0.00 +0.122 A ATOM 14 C LIG 1 5.943 0.850 0.176 0.00 0.00 +0.068 A ATOM 15 C LIG 1 4.924 -0.117 0.252 0.00 0.00 +0.035 A ATOM 16 C LIG 1 5.279 -1.467 0.163 0.00 0.00 +0.023 A ATOM 17 C LIG 1 6.610 -1.846 -0.017 0.00 0.00 +0.005 A ATOM 18 C LIG 1 7.604 -0.874 -0.098 0.00 0.00 +0.046 A BRANCH 13 20 ATOM 19 C LIG 1 8.073 2.721 0.010 0.00 0.00 +0.277 C ATOM 20 O LIG 1 8.347 1.329 -0.091 0.00 0.00 -0.495 OA ENDBRANCH 13 20 ENDBRANCH 11 15 ENDBRANCH 1 11 BRANCH 3 21 ATOM 21 N LIG 1 -1.252 -0.709 0.343 0.00 0.00 -0.192 N BRANCH 21 22 ATOM 22 S LIG 1 -2.585 -0.684 1.458 0.00 0.00 +0.076 S ATOM 23 O LIG 1 -2.265 0.221 2.543 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 -2.893 -2.066 1.772 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.954 0.033 0.522 0.00 0.00 +0.115 A ATOM 26 C LIG 1 -3.982 1.436 0.309 0.00 0.00 -0.023 A ATOM 27 C LIG 1 -2.958 2.398 0.850 0.00 0.00 +0.046 C ATOM 28 C LIG 1 -5.058 2.002 -0.401 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -6.090 1.217 -0.913 0.00 0.00 -0.050 A ATOM 30 C LIG 1 -7.239 1.850 -1.641 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -6.070 -0.157 -0.673 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -5.021 -0.771 0.040 0.00 0.00 -0.023 A ATOM 33 C LIG 1 -5.146 -2.256 0.255 0.00 0.00 +0.046 C ENDBRANCH 22 25 ENDBRANCH 21 22 BRANCH 21 34 ATOM 34 C LIG 1 -1.459 -1.605 -0.842 0.00 0.00 +0.251 C BRANCH 34 35 ATOM 35 C LIG 1 -2.212 -0.913 -1.953 0.00 0.00 +0.324 C ATOM 36 O LIG 1 -2.187 0.273 -2.237 0.00 0.00 -0.249 OA BRANCH 35 37 ATOM 37 O LIG 1 -2.947 -1.767 -2.695 0.00 0.00 -0.479 OA ATOM 38 H LIG 1 -3.379 -1.182 -3.355 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 21 34 ENDBRANCH 3 21 TORSDOF 10