REMARK Name = BDB019905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.313 -1.230 0.052 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.569 -2.234 0.468 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.942 -2.108 0.234 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -2.427 -0.958 -0.403 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -1.553 0.066 -0.807 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -0.178 -0.077 -0.574 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.854 -3.154 0.654 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -3.862 -3.870 -0.058 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -4.478 -4.759 0.753 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -3.863 -4.614 1.938 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -4.275 -5.431 3.054 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -2.882 -3.671 1.932 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -4.225 -3.712 -1.511 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -4.936 -2.573 -1.733 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -4.975 -4.738 -1.998 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -3.122 -3.638 -2.307 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 2.619 -0.917 -0.625 0.00 0.00 -0.304 N ATOM 18 H LIG 1 2.258 -0.526 -1.481 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.760 -1.398 0.335 0.00 0.00 +0.245 C ATOM 20 O LIG 1 2.119 -1.956 1.366 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 4.051 -0.890 -0.416 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 4.356 4.184 -0.579 0.00 0.00 +0.047 C ATOM 23 C LIG 1 4.635 2.881 0.106 0.00 0.00 -0.015 A ATOM 24 C LIG 1 5.252 2.862 1.357 0.00 0.00 +0.126 A ATOM 25 F LIG 1 5.618 4.014 1.938 0.00 0.00 -0.205 F ATOM 26 C LIG 1 5.494 1.668 2.025 0.00 0.00 +0.039 A ATOM 27 C LIG 1 5.109 0.460 1.442 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.479 0.440 0.187 0.00 0.00 -0.027 A ATOM 29 C LIG 1 4.238 1.664 -0.467 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 4.747 -1.130 -1.734 0.00 0.00 +0.014 C ATOM 31 C LIG 1 6.106 -1.786 -1.777 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.898 -2.537 -2.264 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -2.103 1.322 -1.450 0.00 0.00 +0.143 C BRANCH 33 34 ATOM 34 N LIG 1 -2.849 2.124 -0.498 0.00 0.00 -0.298 N ATOM 35 C LIG 1 -3.732 3.085 -0.935 0.00 0.00 +0.178 C ATOM 36 N LIG 1 -4.256 3.120 -2.104 0.00 0.00 -0.272 NA ATOM 37 H LIG 1 -4.847 3.947 -2.173 0.00 0.00 +0.189 HD ATOM 38 N LIG 1 -3.918 3.987 0.089 0.00 0.00 -0.305 N ATOM 39 C LIG 1 -5.117 4.780 0.246 0.00 0.00 +0.132 C ATOM 40 C LIG 1 -3.246 3.534 1.308 0.00 0.00 +0.126 C ATOM 41 C LIG 1 -2.233 2.518 0.766 0.00 0.00 +0.127 C ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8