REMARK Name = BDB013530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.243 2.318 -2.399 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -1.958 1.548 -2.284 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.928 0.177 -1.968 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.680 -0.467 -1.844 0.00 0.00 +0.009 A ATOM 5 C LIG 1 0.539 0.207 -2.043 0.00 0.00 -0.039 A ATOM 6 C LIG 1 0.482 1.569 -2.354 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.745 2.229 -2.466 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -3.182 -0.645 -1.744 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -3.838 -0.364 -0.446 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 -3.313 -1.347 0.836 0.00 0.00 +0.065 S ATOM 11 O LIG 1 -3.601 -2.728 0.513 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -1.960 -0.951 1.172 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -4.377 -0.843 2.148 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -5.740 -1.120 2.045 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -6.598 -0.766 3.085 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -6.094 -0.101 4.205 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -4.732 0.199 4.293 0.00 0.00 +0.002 A ATOM 18 O LIG 1 -6.269 -1.809 0.996 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 -6.310 -1.116 -0.263 0.00 0.00 +0.186 C ATOM 20 C LIG 1 -6.316 -2.166 -1.371 0.00 0.00 +0.053 C ATOM 21 C LIG 1 -3.866 -0.176 3.264 0.00 0.00 +0.032 A ATOM 22 C LIG 1 -5.278 0.000 -0.532 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 1.849 -0.569 -1.898 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 3.062 0.289 -1.487 0.00 0.00 -0.036 A ATOM 25 C LIG 1 3.940 0.952 -2.379 0.00 0.00 -0.044 A ATOM 26 C LIG 1 3.800 0.929 -3.879 0.00 0.00 +0.044 C ATOM 27 C LIG 1 5.026 1.677 -1.853 0.00 0.00 +0.042 A ATOM 28 C LIG 1 5.217 1.792 -0.481 0.00 0.00 +0.127 A ATOM 29 F LIG 1 6.262 2.501 -0.030 0.00 0.00 -0.205 F ATOM 30 C LIG 1 4.344 1.192 0.419 0.00 0.00 -0.011 A ATOM 31 C LIG 1 3.276 0.443 -0.093 0.00 0.00 +0.011 A BRANCH 30 32 ATOM 32 C LIG 1 4.550 1.336 1.907 0.00 0.00 +0.053 C BRANCH 32 33 ATOM 33 C LIG 1 5.609 0.354 2.439 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 5.872 0.505 3.884 0.00 0.00 -0.308 NA ATOM 35 C LIG 1 4.739 0.057 4.699 0.00 0.00 +0.104 C ATOM 36 C LIG 1 7.075 -0.245 4.257 0.00 0.00 +0.104 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 23 24 BRANCH 23 37 ATOM 37 C LIG 1 2.129 -1.506 -3.089 0.00 0.00 +0.133 C BRANCH 37 38 ATOM 38 C LIG 1 1.382 -2.812 -2.974 0.00 0.00 +0.306 C ATOM 39 O LIG 1 0.382 -3.092 -3.618 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 1.929 -3.671 -2.082 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 2.739 -3.344 -1.648 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 23 37 ENDBRANCH 5 23 TORSDOF 10