REMARK Name = BDB022533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.409 0.818 -0.027 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.302 -0.585 -0.176 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.059 -1.171 -0.429 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.103 -0.387 -0.532 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.988 1.003 -0.374 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.252 1.600 -0.128 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.476 4.172 1.154 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -4.258 3.940 0.381 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -3.100 3.640 1.251 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -2.804 2.140 1.476 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -2.688 1.379 0.207 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.189 2.104 -0.988 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.477 2.873 -0.625 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.413 -1.005 -0.791 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.655 -1.763 -1.944 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.687 -1.933 -2.858 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.895 -2.347 -2.187 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.933 -2.180 -1.271 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.735 -1.426 -0.106 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.471 -0.850 0.123 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.856 -1.246 0.896 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.720 -0.071 0.731 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 6.029 1.215 0.914 0.00 0.00 +0.113 C ATOM 24 C LIG 1 7.028 2.382 0.845 0.00 0.00 +0.175 C ATOM 25 O LIG 1 7.740 2.385 -0.401 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.441 1.145 -0.571 0.00 0.00 +0.175 C ATOM 27 C LIG 1 7.476 -0.053 -0.532 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -2.507 -1.308 -0.036 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -3.301 -0.689 0.121 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -2.687 -2.667 -0.035 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -1.826 -3.531 -0.159 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.097 -3.074 0.253 0.00 0.00 +0.062 A ATOM 33 C LIG 1 -5.257 -2.724 -0.561 0.00 0.00 +0.036 A ATOM 34 C LIG 1 -6.475 -3.178 -0.201 0.00 0.00 +0.080 A ATOM 35 C LIG 1 -6.646 -4.022 1.008 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -7.752 -4.422 1.346 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -5.497 -4.312 1.697 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -5.604 -4.904 2.512 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -4.252 -3.861 1.332 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -5.078 -1.898 -1.796 0.00 0.00 +0.372 C ATOM 41 F LIG 1 -4.029 -2.318 -2.546 0.00 0.00 -0.204 F ATOM 42 F LIG 1 -4.837 -0.602 -1.467 0.00 0.00 -0.204 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7