REMARK Name = BDB033291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.478 -1.048 2.653 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.750 -2.038 1.988 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -3.282 -3.259 1.742 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -4.539 -3.478 2.149 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -5.324 -2.601 2.786 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -4.760 -1.404 3.036 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.417 -1.823 1.567 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.747 -2.649 0.596 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.258 -1.484 0.414 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.622 -1.230 -1.051 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.789 -0.249 -1.120 0.00 0.00 +0.085 C ATOM 12 N LIG 1 3.014 -0.745 -0.467 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 2.753 -1.796 0.534 0.00 0.00 +0.085 C ATOM 14 C LIG 1 1.487 -1.511 1.340 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.902 -0.618 0.974 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 4.028 -1.172 -1.448 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 5.456 -1.318 -0.864 0.00 0.00 +0.132 C ATOM 18 O LIG 1 6.351 -1.809 -1.883 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 7.067 -0.773 -2.561 0.00 0.00 +0.180 C ATOM 20 C LIG 1 8.054 -0.084 -1.598 0.00 0.00 +0.102 C ATOM 21 C LIG 1 7.473 0.023 -0.181 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.954 -0.012 -0.217 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 9.314 -0.860 -1.498 0.00 0.00 -0.190 NA ATOM 24 H LIG 1 9.198 -1.864 -1.331 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.540 -0.552 -2.600 0.00 0.00 +0.027 S ATOM 26 O LIG 1 11.443 -1.680 -2.522 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 9.936 -0.149 -3.849 0.00 0.00 -0.158 OA ATOM 28 C LIG 1 11.349 0.853 -1.863 0.00 0.00 +0.214 C ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -2.882 0.164 2.914 0.00 0.00 -0.450 OA BRANCH 29 31 ATOM 30 C LIG 1 -4.237 2.087 2.354 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -3.682 1.210 3.296 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -3.889 1.423 4.663 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -4.698 2.478 5.082 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -5.260 3.332 4.137 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -6.030 4.345 4.549 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -5.026 3.161 2.778 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -4.937 1.688 -0.012 0.00 0.00 -0.290 N ATOM 38 C LIG 1 -3.915 1.966 0.920 0.00 0.00 +0.251 C ATOM 39 O LIG 1 -2.746 2.171 0.598 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -4.508 1.772 -1.423 0.00 0.00 +0.104 C ATOM 41 C LIG 1 -3.700 0.573 -1.936 0.00 0.00 +0.182 C ATOM 42 O LIG 1 -3.917 0.487 -3.358 0.00 0.00 -0.378 OA ATOM 43 C LIG 1 -4.720 1.609 -3.747 0.00 0.00 +0.162 C ATOM 44 C LIG 1 -5.532 1.975 -2.522 0.00 0.00 +0.053 C ENDBRANCH 37 40 BRANCH 37 46 ATOM 45 C LIG 1 -6.477 -0.319 -0.123 0.00 0.00 +0.028 C ATOM 46 C LIG 1 -6.241 1.101 0.396 0.00 0.00 +0.071 C ATOM 47 C LIG 1 -7.423 2.032 0.118 0.00 0.00 +0.028 C ENDBRANCH 37 46 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 10