REMARK Name = BDB065108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.184 -0.802 -0.198 0.00 0.00 +0.074 A ATOM 2 N LIG 1 1.558 -1.795 0.477 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.219 -1.691 0.653 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.578 -0.641 0.190 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.082 0.379 -0.508 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.475 0.292 -0.690 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.465 -1.278 -0.580 0.00 0.00 +0.158 A ATOM 8 C LIG 1 5.775 -1.749 0.540 0.00 0.00 +0.166 A ATOM 9 F LIG 1 6.440 -2.363 1.530 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.393 -1.597 0.662 0.00 0.00 +0.055 A ATOM 11 C LIG 1 3.643 -0.957 -0.340 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.353 -0.499 -1.462 0.00 0.00 +0.136 A ATOM 13 F LIG 1 3.707 0.093 -2.479 0.00 0.00 -0.205 F ATOM 14 C LIG 1 5.739 -0.650 -1.588 0.00 0.00 +0.087 A BRANCH 7 16 ATOM 15 C LIG 1 8.547 -1.017 -1.707 0.00 0.00 +0.277 C ATOM 16 O LIG 1 7.816 -1.486 -0.581 0.00 0.00 -0.492 OA ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 17 ATOM 17 N LIG 1 -1.969 -0.587 0.378 0.00 0.00 -0.327 N ATOM 18 C LIG 1 -2.700 -1.419 -0.609 0.00 0.00 +0.129 C ATOM 19 C LIG 1 -4.221 -1.501 -0.275 0.00 0.00 +0.061 C ATOM 20 C LIG 1 -4.395 -2.186 1.105 0.00 0.00 +0.027 C ATOM 21 C LIG 1 -3.186 -2.003 2.033 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -2.425 -0.705 1.781 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 N LIG 1 -4.806 -0.131 -0.119 0.00 0.00 -0.321 NA ATOM 24 H LIG 1 -5.827 -0.229 -0.129 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 -4.581 0.433 -0.936 0.00 0.00 +0.119 HD ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 C LIG 1 -5.012 -2.201 -1.430 0.00 0.00 +0.166 C BRANCH 26 27 ATOM 27 C LIG 1 -4.492 -3.567 -1.888 0.00 0.00 +0.246 C ATOM 28 F LIG 1 -4.454 -4.427 -0.839 0.00 0.00 -0.246 F ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 O LIG 1 -6.402 -2.308 -1.072 0.00 0.00 -0.387 OA ATOM 30 H LIG 1 -6.476 -3.033 -0.422 0.00 0.00 +0.210 HD ENDBRANCH 26 29 ENDBRANCH 19 26 ENDBRANCH 4 17 BRANCH 5 31 ATOM 31 C LIG 1 -0.649 1.594 -1.024 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 -0.704 2.648 -0.031 0.00 0.00 -0.310 N ATOM 33 C LIG 1 0.235 3.623 0.164 0.00 0.00 +0.166 A ATOM 34 C LIG 1 -0.287 4.418 1.173 0.00 0.00 +0.147 A ATOM 35 C LIG 1 0.495 5.511 1.581 0.00 0.00 +0.147 A ATOM 36 N LIG 1 1.695 5.706 0.988 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 2.071 4.854 0.009 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -1.516 3.946 1.587 0.00 0.00 -0.231 NA ATOM 39 N LIG 1 1.407 3.784 -0.475 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -1.739 2.889 0.832 0.00 0.00 +0.202 A BRANCH 35 41 ATOM 41 N LIG 1 0.105 6.395 2.580 0.00 0.00 -0.341 N ATOM 42 H LIG 1 0.896 6.859 3.005 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -0.603 6.010 3.196 0.00 0.00 +0.144 HD ENDBRANCH 35 41 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10