REMARK Name = BDB047688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.124 -2.143 2.134 0.00 0.00 +0.041 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.340 -2.171 1.708 0.00 0.00 +0.229 C BRANCH 2 3 ATOM 3 O LIG 1 -1.877 -0.863 1.942 0.00 0.00 -0.492 OA BRANCH 3 12 ATOM 4 C LIG 1 -2.923 0.752 0.556 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.044 1.038 -0.238 0.00 0.00 +0.174 A ATOM 6 C LIG 1 -5.111 0.177 -0.451 0.00 0.00 +0.054 A ATOM 7 C LIG 1 -5.982 0.898 -1.314 0.00 0.00 +0.193 A ATOM 8 N LIG 1 -5.477 2.108 -1.606 0.00 0.00 -0.073 NA ATOM 9 C LIG 1 -5.109 -1.084 0.165 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -4.017 -1.426 0.966 0.00 0.00 +0.047 A ATOM 11 O LIG 1 -4.275 2.188 -0.930 0.00 0.00 -0.354 OA ATOM 12 C LIG 1 -2.946 -0.539 1.139 0.00 0.00 +0.127 A BRANCH 7 13 ATOM 13 C LIG 1 -7.279 0.428 -1.871 0.00 0.00 +0.438 C ATOM 14 F LIG 1 -8.011 -0.249 -0.943 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -7.098 -0.433 -2.911 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -8.075 1.431 -2.328 0.00 0.00 -0.164 F ENDBRANCH 7 13 BRANCH 4 17 ATOM 17 C LIG 1 -1.734 1.658 0.808 0.00 0.00 +0.042 C BRANCH 17 19 ATOM 18 C LIG 1 -0.513 3.844 0.543 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -1.766 3.055 0.188 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 4 17 ENDBRANCH 3 12 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 0.835 -3.491 2.010 0.00 0.00 +0.007 C BRANCH 20 21 ATOM 21 C LIG 1 0.871 -4.093 0.600 0.00 0.00 +0.041 C BRANCH 21 22 ATOM 22 C LIG 1 1.538 -3.205 -0.452 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 O LIG 1 2.888 -2.946 -0.055 0.00 0.00 -0.491 OA BRANCH 23 24 ATOM 24 C LIG 1 3.425 -1.935 -0.823 0.00 0.00 +0.130 A ATOM 25 C LIG 1 3.654 -0.660 -0.262 0.00 0.00 +0.041 A ATOM 26 C LIG 1 3.441 -0.090 1.025 0.00 0.00 +0.031 A ATOM 27 C LIG 1 3.856 1.219 0.982 0.00 0.00 +0.087 A ATOM 28 N LIG 1 4.325 1.469 -0.284 0.00 0.00 -0.336 N ATOM 29 C LIG 1 4.212 0.337 -1.069 0.00 0.00 +0.053 A ATOM 30 C LIG 1 4.559 0.100 -2.410 0.00 0.00 +0.026 A ATOM 31 C LIG 1 4.357 -1.183 -2.928 0.00 0.00 +0.006 A ATOM 32 C LIG 1 3.803 -2.192 -2.146 0.00 0.00 +0.046 A BRANCH 28 33 ATOM 33 C LIG 1 4.914 2.728 -0.706 0.00 0.00 +0.242 C BRANCH 33 34 ATOM 34 C LIG 1 4.001 3.516 -1.601 0.00 0.00 +0.325 C ATOM 35 O LIG 1 4.178 3.745 -2.788 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 O LIG 1 2.927 4.024 -0.965 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 2.423 4.496 -1.662 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 14