REMARK Name = BDB036297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.656 -0.293 -0.500 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.554 -0.009 -1.857 0.00 0.00 -0.040 A ATOM 3 C LIG 1 1.490 -0.366 -2.974 0.00 0.00 +0.036 C ATOM 4 C LIG 1 1.004 0.562 -4.095 0.00 0.00 +0.009 C ATOM 5 C LIG 1 -0.493 0.783 -3.858 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -0.571 0.648 -2.368 0.00 0.00 -0.044 A ATOM 7 C LIG 1 -1.615 1.042 -1.547 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -1.539 0.791 -0.166 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -0.405 0.116 0.335 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.831 -1.032 0.097 0.00 0.00 +0.145 C BRANCH 10 23 ATOM 11 C LIG 1 4.306 0.990 -0.069 0.00 0.00 +0.189 C ATOM 12 O LIG 1 5.442 0.560 0.705 0.00 0.00 -0.485 OA ATOM 13 C LIG 1 5.641 -0.787 0.618 0.00 0.00 +0.150 A ATOM 14 C LIG 1 4.824 -1.725 1.249 0.00 0.00 +0.148 A ATOM 15 C LIG 1 5.095 -3.095 1.128 0.00 0.00 +0.055 A ATOM 16 C LIG 1 6.198 -3.513 0.385 0.00 0.00 +0.078 A ATOM 17 C LIG 1 7.027 -2.570 -0.221 0.00 0.00 +0.145 A ATOM 18 F LIG 1 8.095 -2.954 -0.935 0.00 0.00 -0.204 F ATOM 19 CL LIG 1 6.526 -5.195 0.231 0.00 0.00 -0.081 Cl ATOM 20 S LIG 1 3.457 -1.202 2.246 0.00 0.00 +0.065 S ATOM 21 O LIG 1 3.977 -0.342 3.285 0.00 0.00 -0.153 OA ATOM 22 O LIG 1 2.692 -2.387 2.578 0.00 0.00 -0.153 OA ATOM 23 N LIG 1 2.512 -0.281 1.179 0.00 0.00 -0.169 NA ATOM 24 C LIG 1 6.759 -1.209 -0.102 0.00 0.00 +0.087 A ATOM 25 C LIG 1 3.051 1.062 0.815 0.00 0.00 +0.154 C BRANCH 11 27 ATOM 26 C LIG 1 4.958 3.449 0.341 0.00 0.00 +0.007 C ATOM 27 C LIG 1 4.655 2.359 -0.680 0.00 0.00 +0.042 C ENDBRANCH 11 27 ENDBRANCH 10 23 ENDBRANCH 1 10 BRANCH 8 28 ATOM 28 C LIG 1 -2.707 1.228 0.729 0.00 0.00 +0.060 C BRANCH 28 29 ATOM 29 C LIG 1 -3.873 0.228 0.658 0.00 0.00 -0.034 A ATOM 30 C LIG 1 -5.137 0.587 0.106 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -5.416 1.959 -0.441 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -6.146 -0.403 0.091 0.00 0.00 +0.116 A ATOM 33 N LIG 1 -7.438 -0.340 -0.372 0.00 0.00 -0.129 NA ATOM 34 N LIG 1 -8.012 -1.517 -0.171 0.00 0.00 -0.065 NA ATOM 35 N LIG 1 -7.099 -2.314 0.411 0.00 0.00 -0.247 N ATOM 36 C LIG 1 -7.460 -3.664 0.752 0.00 0.00 +0.175 C ATOM 37 C LIG 1 -5.904 -1.673 0.599 0.00 0.00 +0.089 A ATOM 38 C LIG 1 -4.679 -2.053 1.141 0.00 0.00 +0.030 A ATOM 39 C LIG 1 -3.676 -1.080 1.157 0.00 0.00 +0.007 A ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -2.295 1.530 2.183 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 C LIG 1 -3.391 2.214 2.946 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -3.974 1.770 3.921 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -3.674 3.445 2.481 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -4.382 3.763 3.081 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 8 28 TORSDOF 8