REMARK Name = BDB030479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.194 -0.597 -0.522 0.00 0.00 +0.159 A ATOM 2 C LIG 1 0.939 -1.104 0.113 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.091 -0.893 1.432 0.00 0.00 -0.198 F ATOM 4 C LIG 1 1.894 -1.771 -0.653 0.00 0.00 +0.163 A ATOM 5 N LIG 1 1.696 -1.916 -1.984 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.565 -1.418 -2.504 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.393 -0.766 -1.840 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -1.181 0.045 0.262 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -0.714 0.678 0.910 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.236 0.714 -0.504 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 -6.023 1.715 1.518 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 -5.424 2.671 0.589 0.00 0.00 +0.116 C ATOM 13 C LIG 1 -4.317 2.132 -0.338 0.00 0.00 +0.133 C ATOM 14 C LIG 1 -3.271 1.333 0.453 0.00 0.00 +0.037 C ATOM 15 C LIG 1 -3.977 0.259 1.293 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -5.052 0.864 2.196 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 -3.670 3.231 -0.987 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 -4.330 3.640 -1.577 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 -7.252 1.061 1.052 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 -7.042 -1.243 0.256 0.00 0.00 -0.328 N ATOM 21 H LIG 1 -6.880 -1.529 1.211 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -6.813 -1.902 -0.478 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 -7.056 0.077 -0.096 0.00 0.00 +0.225 C ATOM 24 O LIG 1 -6.918 0.412 -1.268 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 3.060 -2.342 -0.092 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 3.347 -2.292 1.350 0.00 0.00 +0.075 C ATOM 27 C LIG 1 2.593 -3.165 2.320 0.00 0.00 +0.024 C ATOM 28 C LIG 1 4.042 -3.429 2.056 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 4.187 -2.554 -1.005 0.00 0.00 +0.142 C BRANCH 29 30 ATOM 30 C LIG 1 5.071 -1.326 -1.119 0.00 0.00 -0.030 A ATOM 31 C LIG 1 6.171 -1.157 -0.267 0.00 0.00 +0.006 A ATOM 32 C LIG 1 6.983 -0.025 -0.369 0.00 0.00 +0.013 A ATOM 33 C LIG 1 6.712 0.963 -1.327 0.00 0.00 +0.055 A ATOM 34 C LIG 1 5.602 0.802 -2.168 0.00 0.00 +0.013 A ATOM 35 C LIG 1 4.792 -0.331 -2.066 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 7.579 2.194 -1.420 0.00 0.00 +0.417 C ATOM 37 F LIG 1 8.891 1.941 -1.148 0.00 0.00 -0.166 F ATOM 38 F LIG 1 7.562 2.772 -2.654 0.00 0.00 -0.166 F ATOM 39 F LIG 1 7.198 3.166 -0.547 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 11