REMARK Name = BDB028690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.532 1.271 1.117 0.00 0.00 +0.188 A ATOM 2 C LIG 1 0.821 1.398 0.706 0.00 0.00 +0.065 A ATOM 3 C LIG 1 1.469 0.383 1.380 0.00 0.00 +0.170 A ATOM 4 C LIG 1 2.832 0.117 1.281 0.00 0.00 +0.056 A ATOM 5 C LIG 1 3.596 0.948 0.429 0.00 0.00 -0.009 A ATOM 6 C LIG 1 2.956 1.990 -0.271 0.00 0.00 +0.024 A ATOM 7 BR LIG 1 3.896 3.171 -1.429 0.00 0.00 -0.050 Br ATOM 8 O LIG 1 0.571 -0.299 2.137 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.573 2.228 -0.142 0.00 0.00 +0.030 A ATOM 10 N LIG 1 -0.685 0.257 1.973 0.00 0.00 -0.061 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -1.562 2.089 0.672 0.00 0.00 -0.196 N ATOM 12 H LIG 1 -1.405 2.705 -0.119 0.00 0.00 +0.175 HD BRANCH 11 13 ATOM 13 S LIG 1 -3.187 1.766 0.924 0.00 0.00 +0.081 S ATOM 14 O LIG 1 -3.407 1.794 2.355 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 -3.905 2.682 0.057 0.00 0.00 -0.150 OA BRANCH 13 17 ATOM 16 C LIG 1 -4.100 -0.849 0.986 0.00 0.00 +0.150 A ATOM 17 C LIG 1 -3.429 0.142 0.264 0.00 0.00 +0.191 A ATOM 18 C LIG 1 -2.944 -0.153 -1.019 0.00 0.00 +0.150 A ATOM 19 C LIG 1 -3.069 -1.445 -1.542 0.00 0.00 +0.048 A ATOM 20 C LIG 1 -3.733 -2.430 -0.816 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -4.264 -2.127 0.437 0.00 0.00 +0.048 A BRANCH 16 23 ATOM 22 C LIG 1 -4.021 -1.183 3.269 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -4.717 -0.581 2.177 0.00 0.00 -0.493 OA ENDBRANCH 16 23 BRANCH 18 24 ATOM 24 O LIG 1 -2.288 0.799 -1.759 0.00 0.00 -0.493 OA ATOM 25 C LIG 1 -3.064 1.185 -2.898 0.00 0.00 +0.277 C ENDBRANCH 18 24 ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 5 26 ATOM 26 C LIG 1 5.073 0.644 0.291 0.00 0.00 +0.179 C BRANCH 26 27 ATOM 27 N LIG 1 5.314 -0.395 -0.703 0.00 0.00 -0.267 N ATOM 28 N LIG 1 5.488 -0.069 -1.999 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 5.700 -1.243 -2.598 0.00 0.00 +0.134 A ATOM 30 C LIG 1 5.678 -2.318 -1.691 0.00 0.00 +0.041 A ATOM 31 C LIG 1 5.436 -1.738 -0.468 0.00 0.00 +0.108 A ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 7