REMARK Name = BDB064694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.693 -1.545 -0.838 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.145 -1.646 -0.799 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.814 -1.537 0.396 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.192 -1.397 1.455 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.705 -1.648 -2.142 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.500 -1.569 -3.087 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.332 -2.055 -2.227 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.060 0.049 -0.209 0.00 0.00 -0.307 N ATOM 9 H LIG 1 1.508 -0.761 0.197 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.233 -0.079 -0.674 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.928 0.882 -0.998 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.655 1.356 0.040 0.00 0.00 +0.104 C ATOM 13 C LIG 1 1.081 1.995 1.311 0.00 0.00 +0.033 C BRANCH 12 15 ATOM 14 C LIG 1 4.005 1.796 -0.877 0.00 0.00 +0.126 A ATOM 15 C LIG 1 3.172 1.227 0.109 0.00 0.00 +0.017 A ATOM 16 C LIG 1 3.769 0.511 1.163 0.00 0.00 +0.048 A ATOM 17 C LIG 1 5.152 0.371 1.234 0.00 0.00 +0.132 A ATOM 18 F LIG 1 5.666 -0.328 2.258 0.00 0.00 -0.205 F ATOM 19 C LIG 1 5.986 0.930 0.266 0.00 0.00 +0.029 A ATOM 20 C LIG 1 5.398 1.647 -0.788 0.00 0.00 +0.058 A BRANCH 19 21 ATOM 21 C LIG 1 7.440 0.785 0.354 0.00 0.00 +0.045 A ATOM 22 C LIG 1 8.323 1.136 1.368 0.00 0.00 +0.053 A ATOM 23 C LIG 1 7.993 1.792 2.662 0.00 0.00 +0.067 C ATOM 24 N LIG 1 9.655 0.838 1.115 0.00 0.00 -0.252 NA ATOM 25 C LIG 1 9.766 0.262 -0.059 0.00 0.00 +0.156 A ATOM 26 S LIG 1 8.313 0.053 -0.936 0.00 0.00 -0.075 S ENDBRANCH 19 21 BRANCH 14 28 ATOM 27 C LIG 1 4.162 3.004 -2.938 0.00 0.00 +0.277 C ATOM 28 O LIG 1 3.371 2.483 -1.878 0.00 0.00 -0.495 OA ENDBRANCH 14 28 ENDBRANCH 12 15 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 29 ATOM 29 O LIG 1 -1.642 -2.409 -4.222 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 -2.345 -2.028 -4.779 0.00 0.00 +0.210 HD ENDBRANCH 6 29 BRANCH 3 31 ATOM 31 C LIG 1 -4.364 -1.535 0.377 0.00 0.00 +0.164 C BRANCH 31 32 ATOM 32 C LIG 1 -4.998 -2.782 1.065 0.00 0.00 -0.011 C ATOM 33 C LIG 1 -6.535 -2.698 0.934 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -4.652 -2.902 2.561 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -4.532 -4.065 0.348 0.00 0.00 +0.013 C ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 N LIG 1 -4.734 -0.278 1.025 0.00 0.00 -0.301 N ATOM 37 H LIG 1 -4.368 -0.129 1.962 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -4.880 0.867 0.271 0.00 0.00 +0.251 C ATOM 39 O LIG 1 -5.064 0.873 -0.941 0.00 0.00 -0.272 OA BRANCH 38 40 ATOM 40 C LIG 1 -4.747 2.134 1.056 0.00 0.00 +0.187 C ATOM 41 C LIG 1 -3.754 3.178 0.609 0.00 0.00 +0.053 C ATOM 42 C LIG 1 -5.227 3.451 0.503 0.00 0.00 +0.053 C ATOM 43 F LIG 1 -4.856 2.004 2.444 0.00 0.00 -0.232 F ENDBRANCH 38 40 ENDBRANCH 31 36 ENDBRANCH 3 31 TORSDOF 10