REMARK Name = BDB036306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.687 -1.979 0.587 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -0.121 -3.235 0.261 0.00 0.00 +0.024 A ATOM 3 C LIG 1 1.240 -3.500 0.440 0.00 0.00 -0.010 A ATOM 4 C LIG 1 1.577 -4.837 0.039 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.496 -5.547 -0.421 0.00 0.00 +0.046 A ATOM 6 C LIG 1 2.070 -2.467 0.943 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.555 -1.202 1.274 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -0.933 -4.623 -0.383 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.180 -1.017 1.152 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.152 -1.649 0.362 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 -4.902 -0.391 0.707 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -4.877 -0.783 -0.678 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -4.803 0.229 -1.577 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -3.643 0.906 -1.894 0.00 0.00 +0.168 A ATOM 15 C LIG 1 -3.679 1.873 -2.908 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -4.869 2.105 -3.582 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -5.981 1.369 -3.215 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 -4.956 3.276 -4.830 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 -2.126 0.688 -1.045 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -1.738 2.015 -0.595 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -1.260 -0.077 -1.912 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -2.445 -0.193 0.355 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 -5.972 0.438 -2.230 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -3.588 0.260 1.177 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -6.247 1.827 0.989 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -6.205 0.311 1.135 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 2.507 -0.098 1.741 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 3.711 0.175 0.815 0.00 0.00 -0.033 A ATOM 29 C LIG 1 3.646 0.273 -0.606 0.00 0.00 -0.017 A ATOM 30 C LIG 1 2.382 0.093 -1.403 0.00 0.00 +0.046 C ATOM 31 C LIG 1 4.859 0.517 -1.299 0.00 0.00 +0.117 A ATOM 32 N LIG 1 5.085 0.618 -2.650 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 6.374 0.852 -2.843 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 6.958 0.908 -1.633 0.00 0.00 -0.246 N ATOM 35 C LIG 1 8.371 1.170 -1.549 0.00 0.00 +0.175 C ATOM 36 C LIG 1 6.061 0.690 -0.621 0.00 0.00 +0.107 A ATOM 37 C LIG 1 6.139 0.626 0.766 0.00 0.00 +0.068 A ATOM 38 CL LIG 1 7.602 0.837 1.639 0.00 0.00 -0.081 Cl ATOM 39 C LIG 1 4.955 0.366 1.462 0.00 0.00 +0.026 A ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 1.912 1.212 2.310 0.00 0.00 +0.133 C BRANCH 40 41 ATOM 41 C LIG 1 1.265 2.136 1.310 0.00 0.00 +0.306 C ATOM 42 O LIG 1 1.820 2.741 0.410 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -0.063 2.251 1.514 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -0.436 2.659 0.692 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 27 40 ENDBRANCH 7 27 TORSDOF 8