REMARK Name = BDB036299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.342 -1.305 -0.799 0.00 0.00 -0.017 A ATOM 2 C LIG 1 0.149 -1.157 -2.195 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.870 -0.355 -2.716 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.876 -0.368 -4.152 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.118 -1.152 -4.683 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.713 0.336 -1.813 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.546 0.232 -0.421 0.00 0.00 -0.039 A ATOM 8 S LIG 1 1.067 -1.879 -3.473 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.537 -0.604 0.058 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.463 -2.133 -0.199 0.00 0.00 +0.145 C BRANCH 10 23 ATOM 11 C LIG 1 3.371 0.903 -0.273 0.00 0.00 +0.189 C ATOM 12 O LIG 1 4.361 0.569 -1.274 0.00 0.00 -0.485 OA ATOM 13 C LIG 1 5.475 -0.103 -0.882 0.00 0.00 +0.150 A ATOM 14 C LIG 1 5.526 -1.439 -0.478 0.00 0.00 +0.148 A ATOM 15 C LIG 1 6.759 -2.035 -0.157 0.00 0.00 +0.055 A ATOM 16 C LIG 1 7.938 -1.305 -0.278 0.00 0.00 +0.078 A ATOM 17 C LIG 1 7.889 0.012 -0.724 0.00 0.00 +0.145 A ATOM 18 F LIG 1 9.012 0.732 -0.862 0.00 0.00 -0.204 F ATOM 19 CL LIG 1 9.440 -2.045 0.116 0.00 0.00 -0.081 Cl ATOM 20 S LIG 1 4.102 -2.479 -0.309 0.00 0.00 +0.065 S ATOM 21 O LIG 1 4.028 -3.311 -1.490 0.00 0.00 -0.153 OA ATOM 22 O LIG 1 4.182 -3.072 1.012 0.00 0.00 -0.153 OA ATOM 23 N LIG 1 2.770 -1.449 -0.284 0.00 0.00 -0.169 NA ATOM 24 C LIG 1 6.671 0.608 -1.035 0.00 0.00 +0.087 A ATOM 25 C LIG 1 2.925 -0.273 0.606 0.00 0.00 +0.154 C BRANCH 11 27 ATOM 26 C LIG 1 4.636 2.015 1.705 0.00 0.00 +0.007 C ATOM 27 C LIG 1 3.738 2.190 0.488 0.00 0.00 +0.042 C ENDBRANCH 11 27 ENDBRANCH 10 23 ENDBRANCH 1 10 BRANCH 7 28 ATOM 28 C LIG 1 -2.479 1.037 0.487 0.00 0.00 +0.060 C BRANCH 28 29 ATOM 29 C LIG 1 -3.890 0.430 0.544 0.00 0.00 -0.034 A ATOM 30 C LIG 1 -5.044 1.193 0.204 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -4.955 2.623 -0.251 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -6.300 0.550 0.301 0.00 0.00 +0.116 A ATOM 33 N LIG 1 -7.558 1.033 0.042 0.00 0.00 -0.129 NA ATOM 34 N LIG 1 -8.432 0.065 0.276 0.00 0.00 -0.065 NA ATOM 35 N LIG 1 -7.738 -1.017 0.671 0.00 0.00 -0.247 N ATOM 36 C LIG 1 -8.445 -2.230 0.986 0.00 0.00 +0.175 C ATOM 37 C LIG 1 -6.391 -0.772 0.717 0.00 0.00 +0.089 A ATOM 38 C LIG 1 -5.281 -1.538 1.062 0.00 0.00 +0.030 A ATOM 39 C LIG 1 -4.036 -0.909 0.970 0.00 0.00 +0.007 A ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -1.995 1.310 1.923 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 C LIG 1 -0.770 2.188 1.939 0.00 0.00 +0.306 C ATOM 42 O LIG 1 0.371 1.764 2.049 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -1.042 3.505 1.819 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -1.990 3.730 1.776 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 7 28 TORSDOF 8