REMARK Name = BDB056361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.138 -0.083 0.573 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -1.595 0.954 1.599 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -3.043 0.818 2.089 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.246 2.264 1.037 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -2.050 2.778 -0.003 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -3.185 2.342 -0.222 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 0.114 2.667 1.216 0.00 0.00 +0.058 A ATOM 8 C LIG 1 1.256 1.817 1.160 0.00 0.00 +0.058 A ATOM 9 C LIG 1 2.502 2.498 1.127 0.00 0.00 +0.025 A ATOM 10 C LIG 1 2.641 3.878 1.318 0.00 0.00 +0.002 A ATOM 11 C LIG 1 1.524 4.650 1.551 0.00 0.00 +0.002 A ATOM 12 N LIG 1 1.290 0.348 1.149 0.00 0.00 -0.264 N ATOM 13 C LIG 1 0.275 4.046 1.497 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.221 -0.557 1.056 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.342 -1.750 1.381 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -2.113 -1.877 -0.803 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -2.015 -1.248 0.432 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -2.001 -1.889 1.218 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -1.666 -1.393 -1.837 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -2.858 -3.229 -0.733 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -2.781 -3.996 -2.053 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -5.113 -2.351 -1.197 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -4.244 -3.030 -0.238 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -4.201 -2.457 0.606 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 -1.506 3.780 -0.985 0.00 0.00 +0.261 C BRANCH 25 26 ATOM 26 S LIG 1 -2.418 5.297 -0.911 0.00 0.00 -0.025 S ATOM 27 O LIG 1 -2.428 5.773 0.460 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -1.883 6.148 -1.959 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 -4.089 4.897 -1.373 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 30 ATOM 30 C LIG 1 2.559 -0.334 1.507 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 3.212 -1.184 0.413 0.00 0.00 +0.020 A ATOM 32 C LIG 1 3.885 -2.410 0.759 0.00 0.00 -0.010 A ATOM 33 C LIG 1 4.492 -3.177 -0.273 0.00 0.00 -0.016 A ATOM 34 C LIG 1 5.140 -4.391 0.014 0.00 0.00 +0.023 A ATOM 35 C LIG 1 5.211 -4.866 1.320 0.00 0.00 +0.018 A ATOM 36 C LIG 1 4.646 -4.139 2.354 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 6.085 -6.503 1.685 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 4.464 -2.725 -1.595 0.00 0.00 +0.012 A ATOM 39 C LIG 1 3.847 -1.524 -1.923 0.00 0.00 +0.046 A ATOM 40 C LIG 1 3.998 -2.929 2.076 0.00 0.00 +0.010 A ATOM 41 C LIG 1 3.213 -0.767 -0.936 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 2.650 0.437 -1.277 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 1.673 0.312 -2.311 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 8