REMARK Name = BDB017789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.765 -0.824 1.624 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.202 -1.454 0.879 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.158 -1.409 -0.141 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.749 -0.790 2.854 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.818 -0.078 0.787 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 -4.011 -0.950 1.499 0.00 0.00 +0.213 C ATOM 7 N LIG 1 -3.037 0.022 1.589 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -2.936 0.477 2.490 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -4.002 -1.834 0.650 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 -6.181 -1.844 2.416 0.00 0.00 +0.013 C ATOM 11 C LIG 1 -5.090 -0.798 2.553 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 -1.238 1.295 0.430 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 -2.089 2.035 -0.555 0.00 0.00 +0.082 A ATOM 14 S LIG 1 -2.001 1.667 -2.231 0.00 0.00 -0.072 S ATOM 15 C LIG 1 -3.185 2.872 -2.559 0.00 0.00 +0.041 A ATOM 16 C LIG 1 -3.550 3.487 -1.359 0.00 0.00 +0.079 A ATOM 17 C LIG 1 -4.513 4.517 -1.389 0.00 0.00 +0.030 A ATOM 18 C LIG 1 -5.083 4.900 -2.608 0.00 0.00 +0.022 A ATOM 19 C LIG 1 -4.702 4.269 -3.787 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -5.415 4.757 -5.277 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -3.749 3.247 -3.790 0.00 0.00 +0.037 A ATOM 22 N LIG 1 -2.908 3.012 -0.230 0.00 0.00 -0.244 NA ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 23 ATOM 23 C LIG 1 1.379 -2.097 1.467 0.00 0.00 +0.094 C BRANCH 23 24 ATOM 24 C LIG 1 0.999 -3.477 2.045 0.00 0.00 +0.059 C BRANCH 24 25 ATOM 25 C LIG 1 2.100 -4.112 2.860 0.00 0.00 -0.046 A ATOM 26 C LIG 1 2.809 -5.216 2.368 0.00 0.00 +0.004 A ATOM 27 C LIG 1 3.836 -5.788 3.121 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.161 -5.265 4.371 0.00 0.00 +0.000 A ATOM 29 C LIG 1 3.458 -4.172 4.872 0.00 0.00 +0.000 A ATOM 30 C LIG 1 2.431 -3.598 4.121 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C LIG 1 2.513 -2.217 0.417 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 N LIG 1 2.910 -0.937 -0.160 0.00 0.00 -0.310 N ATOM 33 H LIG 1 3.811 -0.557 0.100 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 2.179 -0.308 -1.135 0.00 0.00 +0.241 C ATOM 35 O LIG 1 1.124 -0.745 -1.585 0.00 0.00 -0.271 OA BRANCH 34 36 ATOM 36 C LIG 1 2.759 0.961 -1.644 0.00 0.00 +0.024 C ATOM 37 C LIG 1 2.591 1.196 -3.124 0.00 0.00 +0.124 C ATOM 38 N LIG 1 3.471 2.264 -3.646 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 3.126 2.576 -5.031 0.00 0.00 +0.105 C ATOM 40 C LIG 1 3.380 3.462 -2.798 0.00 0.00 +0.088 C ATOM 41 C LIG 1 3.863 3.162 -1.367 0.00 0.00 +0.043 C ATOM 42 C LIG 1 3.341 1.859 -0.827 0.00 0.00 -0.016 C ENDBRANCH 34 36 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 2 23 TORSDOF 11