REMARK Name = BDB036314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.787 0.750 -0.214 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.842 1.930 0.520 0.00 0.00 -0.040 A ATOM 3 C LIG 1 1.845 3.042 0.456 0.00 0.00 +0.036 C ATOM 4 C LIG 1 1.537 3.816 1.744 0.00 0.00 +0.009 C ATOM 5 C LIG 1 0.049 3.609 2.031 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -0.175 2.258 1.425 0.00 0.00 -0.044 A ATOM 7 C LIG 1 -1.257 1.418 1.633 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -1.336 0.194 0.938 0.00 0.00 -0.038 A ATOM 9 C LIG 1 -0.300 -0.116 0.032 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.815 0.389 -1.260 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 5.208 -0.042 -2.024 0.00 0.00 +0.191 C ATOM 12 O LIG 1 5.800 -1.347 -1.861 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 5.722 -1.943 -0.645 0.00 0.00 +0.242 A ATOM 14 C LIG 1 4.534 -2.361 -0.081 0.00 0.00 +0.168 A ATOM 15 C LIG 1 4.544 -3.037 1.139 0.00 0.00 +0.055 A ATOM 16 C LIG 1 5.767 -3.274 1.749 0.00 0.00 +0.061 A ATOM 17 C LIG 1 6.919 -2.827 1.118 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 5.851 -4.085 3.259 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 3.046 -1.952 -0.889 0.00 0.00 +0.066 S ATOM 20 O LIG 1 1.948 -2.502 -0.124 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 3.165 -2.255 -2.297 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 3.018 -0.269 -0.693 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 6.922 -2.168 -0.065 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 4.295 0.486 -0.893 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 5.997 2.268 -2.842 0.00 0.00 +0.007 C ATOM 26 C LIG 1 6.394 0.909 -2.288 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 8 27 ATOM 27 C LIG 1 -2.570 -0.689 1.189 0.00 0.00 +0.066 C BRANCH 27 28 ATOM 28 C LIG 1 -3.880 -0.072 0.619 0.00 0.00 -0.034 A ATOM 29 C LIG 1 -4.058 0.398 -0.716 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -2.965 0.444 -1.743 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -5.335 0.911 -1.059 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -5.785 1.421 -2.253 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -7.057 1.768 -2.110 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -7.404 1.498 -0.841 0.00 0.00 -0.247 N ATOM 35 C LIG 1 -8.747 1.767 -0.403 0.00 0.00 +0.175 C ATOM 36 C LIG 1 -6.367 0.954 -0.132 0.00 0.00 +0.089 A ATOM 37 C LIG 1 -6.224 0.516 1.178 0.00 0.00 +0.030 A ATOM 38 C LIG 1 -4.966 0.018 1.529 0.00 0.00 +0.007 A ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -2.492 -2.265 1.056 0.00 0.00 +0.073 C ATOM 40 C LIG 1 -1.224 -2.815 1.767 0.00 0.00 +0.023 C ATOM 41 C LIG 1 -2.490 -2.833 -0.374 0.00 0.00 +0.023 C BRANCH 39 42 ATOM 42 C LIG 1 -3.673 -2.859 1.860 0.00 0.00 +0.311 C ATOM 43 O LIG 1 -3.642 -3.052 3.068 0.00 0.00 -0.250 OA BRANCH 42 44 ATOM 44 O LIG 1 -4.806 -3.106 1.165 0.00 0.00 -0.480 OA ATOM 45 H LIG 1 -4.818 -2.787 0.245 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 27 39 ENDBRANCH 8 27 TORSDOF 8