REMARK Name = BDB031791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.102 -2.083 -1.192 0.00 0.00 -0.041 A ATOM 2 C LIG 1 0.228 -2.664 -0.254 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -0.921 -1.957 0.120 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -1.254 -0.715 -0.402 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.482 -0.360 0.238 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -2.851 -1.292 1.123 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 -0.398 -0.137 -1.356 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -1.925 -2.252 0.999 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -2.026 -3.087 1.563 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 0.760 -0.833 -1.737 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.021 0.912 0.887 0.00 0.00 +0.120 A ATOM 12 C LIG 1 3.488 -0.311 0.452 0.00 0.00 +0.052 A ATOM 13 C LIG 1 4.047 -0.948 -0.646 0.00 0.00 -0.007 A ATOM 14 C LIG 1 3.742 -2.233 -1.363 0.00 0.00 +0.081 C ATOM 15 C LIG 1 2.361 -2.794 -1.635 0.00 0.00 +0.040 C ATOM 16 C LIG 1 4.800 -2.311 -2.440 0.00 0.00 +0.228 C ATOM 17 N LIG 1 5.574 -1.169 -2.333 0.00 0.00 -0.284 N ATOM 18 H LIG 1 6.357 -0.983 -2.940 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 4.926 -3.221 -3.242 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 3.279 -3.457 -0.627 0.00 0.00 +0.031 C ATOM 21 C LIG 1 5.149 -0.356 -1.280 0.00 0.00 +0.038 A ATOM 22 C LIG 1 5.701 0.841 -0.879 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.122 1.481 0.221 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 3.843 2.711 2.437 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.383 1.448 1.974 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -3.107 0.819 0.001 0.00 0.00 -0.279 N ATOM 27 H LIG 1 -2.694 1.434 -0.694 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -4.473 1.124 0.178 0.00 0.00 +0.170 A ATOM 29 C LIG 1 -4.868 2.443 0.389 0.00 0.00 +0.185 A ATOM 30 C LIG 1 -6.230 2.656 0.466 0.00 0.00 +0.162 A ATOM 31 N LIG 1 -7.156 1.682 0.401 0.00 0.00 -0.237 NA ATOM 32 C LIG 1 -6.683 0.438 0.233 0.00 0.00 +0.128 A ATOM 33 C LIG 1 -7.667 -0.688 0.204 0.00 0.00 +0.088 C ATOM 34 N LIG 1 -5.380 0.128 0.119 0.00 0.00 -0.214 NA BRANCH 29 35 ATOM 35 O LIG 1 -4.083 3.553 0.496 0.00 0.00 -0.429 OA BRANCH 35 36 ATOM 36 C LIG 1 -2.855 3.370 1.183 0.00 0.00 +0.541 C ATOM 37 F LIG 1 -2.535 4.566 1.740 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -1.898 3.117 0.253 0.00 0.00 -0.166 F ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6