REMARK Name = BDB058831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.270 0.068 0.895 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -2.546 1.434 0.657 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -1.482 2.337 0.665 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.176 1.900 0.910 0.00 0.00 +0.047 A ATOM 5 C LIG 1 0.098 0.554 1.149 0.00 0.00 +0.122 A ATOM 6 C LIG 1 -0.953 -0.360 1.145 0.00 0.00 +0.055 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.885 1.826 0.408 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -4.569 1.082 0.452 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.370 3.104 0.205 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -3.739 4.152 0.263 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.833 3.181 -0.077 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -6.549 4.285 0.408 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -7.919 4.395 0.163 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -8.563 3.409 -0.575 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -9.877 3.514 -0.813 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -7.863 2.316 -1.079 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -6.492 2.201 -0.835 0.00 0.00 +0.016 A ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 19 ATOM 18 C LIG 1 -3.651 -1.706 -0.192 0.00 0.00 +0.037 C ATOM 19 C LIG 1 -3.325 -0.959 0.883 0.00 0.00 +0.020 C BRANCH 18 20 ATOM 20 C LIG 1 -4.769 -2.659 0.011 0.00 0.00 +0.333 C ATOM 21 O LIG 1 -5.466 -2.753 1.007 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 O LIG 1 -4.979 -3.447 -1.053 0.00 0.00 -0.477 OA ATOM 23 H LIG 1 -5.726 -4.020 -0.780 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 18 20 BRANCH 18 24 ATOM 24 C LIG 1 -3.014 -1.599 -1.556 0.00 0.00 +0.042 C BRANCH 24 26 ATOM 25 C LIG 1 -1.311 -2.536 -3.161 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -1.947 -2.674 -1.786 0.00 0.00 +0.001 C ENDBRANCH 24 26 ENDBRANCH 18 24 ENDBRANCH 1 19 BRANCH 5 27 ATOM 27 O LIG 1 1.416 0.270 1.370 0.00 0.00 -0.487 OA BRANCH 27 28 ATOM 28 C LIG 1 1.770 -1.102 1.538 0.00 0.00 +0.264 C BRANCH 28 29 ATOM 29 C LIG 1 3.271 -1.211 1.676 0.00 0.00 -0.010 A ATOM 30 C LIG 1 4.124 -0.585 0.756 0.00 0.00 +0.020 A ATOM 31 C LIG 1 5.532 -0.693 0.853 0.00 0.00 +0.042 A ATOM 32 C LIG 1 6.088 -1.459 1.895 0.00 0.00 +0.075 A ATOM 33 N LIG 1 7.411 -1.612 2.056 0.00 0.00 -0.242 NA ATOM 34 C LIG 1 8.260 -1.010 1.178 0.00 0.00 +0.148 A ATOM 35 C LIG 1 7.796 -0.227 0.124 0.00 0.00 +0.078 A ATOM 36 C LIG 1 5.234 -2.083 2.793 0.00 0.00 +0.029 A ATOM 37 C LIG 1 6.424 -0.067 -0.046 0.00 0.00 +0.131 A ATOM 38 C LIG 1 3.843 -1.972 2.695 0.00 0.00 +0.009 A BRANCH 34 39 ATOM 39 C LIG 1 9.762 -1.161 1.374 0.00 0.00 +0.434 C ATOM 40 F LIG 1 10.126 -2.237 2.127 0.00 0.00 -0.164 F ATOM 41 F LIG 1 10.432 -1.301 0.190 0.00 0.00 -0.164 F ATOM 42 F LIG 1 10.322 -0.073 1.977 0.00 0.00 -0.164 F ENDBRANCH 34 39 BRANCH 37 43 ATOM 43 O LIG 1 5.852 0.672 -1.053 0.00 0.00 -0.494 OA ATOM 44 C LIG 1 6.716 1.399 -1.918 0.00 0.00 +0.277 C ENDBRANCH 37 43 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 12