REMARK Name = BDB031947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.845 -0.511 -0.408 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -0.971 0.171 -1.260 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.406 0.188 -1.008 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.958 -0.466 0.102 0.00 0.00 +0.036 A ATOM 5 C LIG 1 0.080 -1.162 0.939 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -1.300 -1.177 0.697 0.00 0.00 +0.007 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -4.070 0.511 0.252 0.00 0.00 +0.132 C ATOM 8 C LIG 1 -3.349 -0.493 -0.675 0.00 0.00 +0.117 C ATOM 9 N LIG 1 -3.852 -1.868 -0.500 0.00 0.00 -0.335 N ATOM 10 H LIG 1 -3.346 -2.523 -1.097 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -5.242 -1.993 -0.634 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -6.113 -0.965 -0.258 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -7.493 -1.143 -0.285 0.00 0.00 +0.054 A ATOM 14 C LIG 1 -8.040 -2.358 -0.696 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -7.181 -3.390 -1.044 0.00 0.00 +0.126 A ATOM 16 F LIG 1 -7.687 -4.573 -1.413 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -8.355 -0.044 0.169 0.00 0.00 +0.273 A ATOM 18 O LIG 1 -9.575 -0.138 0.134 0.00 0.00 -0.266 OA ATOM 19 N LIG 1 -7.707 1.070 0.648 0.00 0.00 -0.242 N ATOM 20 H LIG 1 -8.286 1.843 0.964 0.00 0.00 +0.192 HD ATOM 21 N LIG 1 -6.359 1.263 0.685 0.00 0.00 -0.174 NA ATOM 22 C LIG 1 -5.796 -3.225 -0.997 0.00 0.00 +0.062 A ATOM 23 C LIG 1 -5.585 0.321 0.224 0.00 0.00 +0.084 A BRANCH 7 26 ATOM 24 C LIG 1 -3.609 2.965 2.135 0.00 0.00 +0.174 C ATOM 25 N LIG 1 -3.567 2.967 0.696 0.00 0.00 -0.251 N ATOM 26 C LIG 1 -3.762 1.921 -0.169 0.00 0.00 +0.138 A ATOM 27 N LIG 1 -3.626 2.367 -1.406 0.00 0.00 -0.219 NA ATOM 28 C LIG 1 -3.344 3.691 -1.236 0.00 0.00 +0.245 A ATOM 29 N LIG 1 -3.281 4.100 0.030 0.00 0.00 -0.158 NA ENDBRANCH 7 26 ENDBRANCH 1 8 BRANCH 4 30 ATOM 30 N LIG 1 2.370 -0.462 0.322 0.00 0.00 -0.268 N ATOM 31 C LIG 1 3.104 -1.619 0.832 0.00 0.00 +0.112 C ATOM 32 C LIG 1 3.169 -1.664 2.366 0.00 0.00 +0.042 C ATOM 33 C LIG 1 2.715 -2.966 0.219 0.00 0.00 +0.042 C ATOM 34 C LIG 1 4.520 -1.260 0.366 0.00 0.00 +0.249 C ATOM 35 O LIG 1 5.457 -2.053 0.394 0.00 0.00 -0.272 OA ATOM 36 N LIG 1 4.555 0.065 -0.018 0.00 0.00 -0.220 N ATOM 37 C LIG 1 3.269 0.603 0.021 0.00 0.00 +0.152 C ATOM 38 S LIG 1 2.849 2.228 -0.074 0.00 0.00 -0.017 S BRANCH 36 39 ATOM 39 C LIG 1 5.763 0.702 -0.437 0.00 0.00 +0.044 A ATOM 40 C LIG 1 6.990 0.374 0.167 0.00 0.00 +0.037 A ATOM 41 C LIG 1 8.206 0.973 -0.230 0.00 0.00 +0.074 A ATOM 42 C LIG 1 8.192 1.915 -1.269 0.00 0.00 +0.064 A ATOM 43 C LIG 1 6.981 2.238 -1.889 0.00 0.00 +0.021 A ATOM 44 C LIG 1 5.785 1.636 -1.479 0.00 0.00 +0.025 A BRANCH 41 45 ATOM 45 C LIG 1 9.495 0.598 0.460 0.00 0.00 +0.419 C ATOM 46 F LIG 1 10.110 1.670 1.028 0.00 0.00 -0.166 F ATOM 47 F LIG 1 9.328 -0.304 1.467 0.00 0.00 -0.166 F ATOM 48 F LIG 1 10.397 0.040 -0.391 0.00 0.00 -0.166 F ENDBRANCH 41 45 BRANCH 42 49 ATOM 49 C LIG 1 9.394 2.555 -1.726 0.00 0.00 +0.100 C ATOM 50 N LIG 1 10.360 3.075 -2.102 0.00 0.00 -0.191 NA ENDBRANCH 42 49 ENDBRANCH 36 39 ENDBRANCH 4 30 TORSDOF 6