REMARK Name = BDB023770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.504 -0.084 1.174 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -3.503 -1.081 0.162 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -2.396 -1.886 0.365 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -1.986 -2.956 -0.367 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 -2.791 -3.201 -1.357 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -2.660 -4.339 -2.324 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -3.553 -3.887 -3.477 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -4.616 -3.028 -2.812 0.00 0.00 +0.127 C ATOM 9 N LIG 1 -3.931 -2.465 -1.682 0.00 0.00 -0.296 N ATOM 10 N LIG 1 -1.736 -1.424 1.471 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -4.391 -1.388 -0.944 0.00 0.00 +0.264 A ATOM 12 O LIG 1 -5.427 -0.778 -1.182 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -2.395 -0.325 1.969 0.00 0.00 +0.097 A ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 -5.911 2.276 2.851 0.00 0.00 +0.198 A ATOM 15 C LIG 1 -5.047 1.198 2.639 0.00 0.00 +0.176 A ATOM 16 F LIG 1 -4.837 0.321 3.635 0.00 0.00 -0.201 F ATOM 17 C LIG 1 -4.414 1.023 1.404 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.658 1.947 0.377 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -5.518 3.037 0.583 0.00 0.00 +0.082 A ATOM 20 C LIG 1 -6.168 3.182 1.817 0.00 0.00 +0.174 A BRANCH 19 21 ATOM 21 C LIG 1 -5.674 4.007 -0.534 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -5.473 3.698 -1.700 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -6.009 5.292 -0.196 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -5.777 5.642 0.728 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -5.919 5.959 -0.954 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 14 27 ATOM 26 C LIG 1 -5.703 2.912 5.053 0.00 0.00 +0.277 C ATOM 27 O LIG 1 -6.579 2.410 4.044 0.00 0.00 -0.489 OA ENDBRANCH 14 27 BRANCH 20 28 ATOM 28 O LIG 1 -7.063 4.194 2.062 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -7.441 4.478 1.206 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 1 17 BRANCH 10 30 ATOM 30 C LIG 1 -0.538 -2.019 2.038 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C LIG 1 0.730 -1.465 1.418 0.00 0.00 +0.237 C ATOM 32 N LIG 1 0.853 -1.703 0.059 0.00 0.00 -0.283 N ATOM 33 H LIG 1 0.035 -2.100 -0.409 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 1.558 -0.884 2.119 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 1.927 -1.328 -0.792 0.00 0.00 +0.060 A ATOM 36 C LIG 1 1.765 -1.431 -2.173 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 0.288 -1.969 -2.884 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 2.828 -1.058 -2.974 0.00 0.00 +0.235 A ATOM 39 F LIG 1 2.698 -1.122 -4.312 0.00 0.00 -0.182 F ATOM 40 N LIG 1 4.015 -0.617 -2.511 0.00 0.00 -0.203 NA ATOM 41 C LIG 1 4.201 -0.523 -1.177 0.00 0.00 +0.126 A ATOM 42 C LIG 1 3.159 -0.869 -0.308 0.00 0.00 +0.068 A BRANCH 41 43 ATOM 43 N LIG 1 5.428 -0.063 -0.722 0.00 0.00 -0.310 N ATOM 44 C LIG 1 6.552 -0.021 -1.689 0.00 0.00 +0.086 C ATOM 45 C LIG 1 6.683 1.389 -2.271 0.00 0.00 +0.029 C ATOM 46 C LIG 1 7.874 -0.515 -1.030 0.00 0.00 +0.106 C ATOM 47 N LIG 1 8.263 0.078 0.262 0.00 0.00 -0.302 NA ATOM 48 C LIG 1 9.348 1.044 0.139 0.00 0.00 +0.105 C ATOM 49 C LIG 1 7.110 0.650 0.978 0.00 0.00 +0.103 C ATOM 50 C LIG 1 5.775 -0.077 0.707 0.00 0.00 +0.122 C ENDBRANCH 41 43 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 10 30 TORSDOF 8