REMARK Name = BDB036350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.486 1.271 -0.659 0.00 0.00 -0.038 A ATOM 2 C LIG 1 0.496 2.612 -1.080 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.241 3.613 -0.398 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.990 3.246 0.728 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -1.804 4.623 1.392 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -1.174 5.675 0.212 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -1.021 1.909 1.191 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -0.359 5.017 -0.678 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -0.277 0.949 0.464 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.297 0.234 -1.442 0.00 0.00 +0.061 C BRANCH 10 11 ATOM 11 C LIG 1 2.811 0.471 -1.357 0.00 0.00 -0.019 A ATOM 12 C LIG 1 3.564 0.424 -0.164 0.00 0.00 +0.069 A ATOM 13 CL LIG 1 2.879 0.072 1.381 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 4.930 0.674 -0.233 0.00 0.00 +0.084 A ATOM 15 N LIG 1 5.876 0.751 0.828 0.00 0.00 -0.261 N ATOM 16 H LIG 1 5.888 -0.139 1.333 0.00 0.00 +0.168 HD ATOM 17 N LIG 1 7.145 1.096 0.229 0.00 0.00 -0.161 NA ATOM 18 H LIG 1 7.367 2.056 0.526 0.00 0.00 +0.168 HD ATOM 19 N LIG 1 6.951 1.082 -1.200 0.00 0.00 -0.252 N ATOM 20 C LIG 1 7.704 1.988 -2.052 0.00 0.00 +0.151 C ATOM 21 C LIG 1 5.580 0.933 -1.443 0.00 0.00 +0.069 A ATOM 22 C LIG 1 4.873 0.972 -2.625 0.00 0.00 +0.027 A ATOM 23 C LIG 1 3.492 0.747 -2.578 0.00 0.00 +0.007 A ENDBRANCH 10 11 BRANCH 10 24 ATOM 24 C LIG 1 0.918 -1.236 -1.188 0.00 0.00 +0.133 C BRANCH 24 25 ATOM 25 C LIG 1 1.581 -2.137 -2.199 0.00 0.00 +0.308 C ATOM 26 O LIG 1 1.388 -2.070 -3.408 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 2.436 -2.996 -1.577 0.00 0.00 -0.465 OA BRANCH 27 29 ATOM 28 C LIG 1 4.441 -3.249 -2.909 0.00 0.00 +0.048 C ATOM 29 C LIG 1 3.156 -3.897 -2.429 0.00 0.00 +0.229 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 10 24 ENDBRANCH 1 10 BRANCH 7 30 ATOM 30 C LIG 1 -1.779 1.434 2.419 0.00 0.00 +0.121 C BRANCH 30 31 ATOM 31 N LIG 1 -2.820 0.458 2.055 0.00 0.00 -0.286 NA ATOM 32 C LIG 1 -3.006 -0.571 3.103 0.00 0.00 +0.106 C ATOM 33 C LIG 1 -3.670 -0.088 4.404 0.00 0.00 +0.031 C ATOM 34 C LIG 1 -3.672 -1.845 2.601 0.00 0.00 +0.100 A ATOM 35 C LIG 1 -4.943 -1.852 2.026 0.00 0.00 +0.144 A ATOM 36 C LIG 1 -5.539 -3.079 1.731 0.00 0.00 +0.049 A ATOM 37 C LIG 1 -4.838 -4.260 1.948 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -3.566 -4.169 2.480 0.00 0.00 +0.111 A ATOM 39 O LIG 1 -5.695 -0.740 1.770 0.00 0.00 -0.486 OA ATOM 40 C LIG 1 -5.079 0.241 0.917 0.00 0.00 +0.187 C ATOM 41 N LIG 1 -2.978 -3.003 2.822 0.00 0.00 -0.255 NA ATOM 42 C LIG 1 -4.064 1.133 1.661 0.00 0.00 +0.130 C BRANCH 40 43 ATOM 43 C LIG 1 -4.536 -0.295 -0.429 0.00 0.00 +0.042 C ATOM 44 C LIG 1 -5.634 -0.875 -1.313 0.00 0.00 +0.007 C ENDBRANCH 40 43 ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 9