REMARK Name = BDB058032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.054 0.762 -0.917 0.00 0.00 -0.021 A ATOM 2 C LIG 1 -0.685 0.630 -0.637 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.109 -0.271 -1.360 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -0.457 -1.021 -2.396 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -1.812 -0.887 -2.691 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.604 0.000 -1.957 0.00 0.00 +0.008 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -7.340 0.118 0.456 0.00 0.00 +0.079 A ATOM 8 C LIG 1 -6.182 0.875 0.497 0.00 0.00 +0.152 A ATOM 9 O LIG 1 -4.970 0.570 -0.080 0.00 0.00 -0.451 OA ATOM 10 C LIG 1 -4.122 1.630 0.208 0.00 0.00 +0.176 C ATOM 11 C LIG 1 -4.827 2.661 1.011 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -4.412 3.714 1.444 0.00 0.00 -0.283 OA ATOM 13 C LIG 1 -2.835 1.742 -0.149 0.00 0.00 +0.058 C ATOM 14 C LIG 1 -6.164 2.102 1.159 0.00 0.00 +0.068 A ATOM 15 C LIG 1 -7.266 2.624 1.809 0.00 0.00 +0.015 A ATOM 16 C LIG 1 -8.435 1.864 1.789 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -8.474 0.622 1.121 0.00 0.00 +0.017 A BRANCH 7 21 ATOM 18 N LIG 1 -8.566 -1.603 -0.749 0.00 0.00 -0.325 N ATOM 19 H LIG 1 -8.538 -2.438 -1.321 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 -9.347 -0.977 -0.881 0.00 0.00 +0.145 HD ATOM 21 C LIG 1 -7.362 -1.188 -0.246 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -6.357 -1.867 -0.397 0.00 0.00 -0.270 OA ENDBRANCH 7 21 ENDBRANCH 1 13 BRANCH 3 23 ATOM 23 C LIG 1 1.560 -0.440 -1.078 0.00 0.00 +0.244 C ATOM 24 N LIG 1 1.962 -0.225 0.226 0.00 0.00 -0.311 N ATOM 25 H LIG 1 1.262 -0.171 0.954 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 2.333 -0.778 -1.969 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 3.334 -0.481 0.626 0.00 0.00 +0.112 C BRANCH 27 28 ATOM 28 C LIG 1 4.300 0.597 0.133 0.00 0.00 +0.093 C BRANCH 28 29 ATOM 29 C LIG 1 5.712 0.175 0.337 0.00 0.00 +0.110 A ATOM 30 N LIG 1 6.436 -0.445 -0.653 0.00 0.00 -0.342 N ATOM 31 H LIG 1 6.095 -0.665 -1.579 0.00 0.00 +0.167 HD ATOM 32 C LIG 1 7.687 -0.718 -0.162 0.00 0.00 +0.066 A ATOM 33 C LIG 1 7.656 -0.235 1.143 0.00 0.00 +0.092 A ATOM 34 C LIG 1 8.794 -0.353 1.949 0.00 0.00 +0.068 A ATOM 35 C LIG 1 9.922 -0.959 1.396 0.00 0.00 +0.126 A ATOM 36 C LIG 1 9.937 -1.438 0.087 0.00 0.00 +0.040 A ATOM 37 F LIG 1 11.026 -1.085 2.146 0.00 0.00 -0.205 F ATOM 38 C LIG 1 8.807 -1.328 -0.731 0.00 0.00 +0.030 A ATOM 39 N LIG 1 6.428 0.309 1.434 0.00 0.00 -0.232 NA ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 3 23 TORSDOF 6