REMARK Name = BDB030966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.681 -0.099 0.595 0.00 0.00 +0.080 A ATOM 2 C LIG 1 -3.595 1.129 -0.089 0.00 0.00 +0.166 A ATOM 3 C LIG 1 -2.357 1.534 -0.607 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -1.224 0.725 -0.537 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.163 1.425 -1.189 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -0.661 2.653 -1.580 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -1.334 -0.528 0.101 0.00 0.00 +0.013 A ATOM 8 N LIG 1 -1.983 2.705 -1.224 0.00 0.00 -0.357 N ATOM 9 H LIG 1 -2.596 3.499 -1.360 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -2.557 -0.921 0.669 0.00 0.00 +0.028 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 1.220 1.021 -1.376 0.00 0.00 +0.090 A ATOM 12 C LIG 1 1.800 0.881 -2.616 0.00 0.00 +0.099 A ATOM 13 C LIG 1 3.118 0.491 -2.585 0.00 0.00 +0.129 A ATOM 14 N LIG 1 3.806 0.247 -1.453 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 3.156 0.407 -0.296 0.00 0.00 +0.216 A ATOM 16 N LIG 1 1.876 0.774 -0.219 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 1.101 1.120 -3.901 0.00 0.00 +0.421 C ATOM 18 F LIG 1 0.882 2.440 -4.154 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.808 0.666 -4.978 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -0.111 0.506 -3.993 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 3.789 0.194 0.917 0.00 0.00 -0.309 N ATOM 22 H LIG 1 3.042 0.114 1.599 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 4.797 -0.863 0.944 0.00 0.00 +0.087 C ATOM 24 C LIG 1 4.884 -1.470 2.365 0.00 0.00 +0.103 C ATOM 25 N LIG 1 5.866 -2.550 2.518 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 5.414 -3.457 2.404 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 6.991 -2.452 1.585 0.00 0.00 +0.081 C ATOM 28 C LIG 1 7.336 -1.010 1.232 0.00 0.00 +0.017 C ATOM 29 C LIG 1 6.172 -0.306 0.531 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 -5.276 -1.548 1.865 0.00 0.00 +0.404 C ATOM 31 N LIG 1 -4.919 -0.423 1.183 0.00 0.00 -0.248 N ATOM 32 H LIG 1 -5.641 0.285 1.143 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 -4.603 -2.544 2.079 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 -7.071 -2.504 3.025 0.00 0.00 +0.282 C ATOM 35 O LIG 1 -6.560 -1.393 2.286 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 O LIG 1 -4.706 1.939 -0.198 0.00 0.00 -0.479 OA BRANCH 36 37 ATOM 37 C LIG 1 -5.361 1.685 -1.458 0.00 0.00 +0.342 C BRANCH 37 38 ATOM 38 C LIG 1 -6.604 2.549 -1.589 0.00 0.00 +0.424 C ATOM 39 F LIG 1 -7.487 2.301 -0.597 0.00 0.00 -0.167 F ATOM 40 F LIG 1 -7.231 2.304 -2.763 0.00 0.00 -0.167 F ATOM 41 F LIG 1 -6.297 3.865 -1.561 0.00 0.00 -0.167 F ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 9