REMARK Name = BDB006325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.276 0.835 -3.998 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.827 0.933 -2.580 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.497 0.395 -1.438 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.734 0.707 -0.311 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.119 0.302 0.980 0.00 0.00 +0.027 A ATOM 6 C LIG 1 2.308 -0.423 1.124 0.00 0.00 +0.015 A ATOM 7 C LIG 1 3.097 -0.730 0.015 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.371 1.416 -0.754 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.691 -0.339 -1.269 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.319 1.570 -2.127 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.367 2.291 -2.905 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 4.367 -1.497 0.144 0.00 0.00 +0.244 C ATOM 13 N LIG 1 5.056 -1.336 1.329 0.00 0.00 -0.307 N ATOM 14 H LIG 1 4.802 -0.568 1.933 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 4.765 -2.194 -0.782 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.369 -1.909 1.519 0.00 0.00 +0.139 C BRANCH 16 17 ATOM 17 C LIG 1 7.444 -0.881 1.272 0.00 0.00 -0.030 A ATOM 18 C LIG 1 8.045 -0.199 2.341 0.00 0.00 +0.006 A ATOM 19 C LIG 1 9.025 0.767 2.102 0.00 0.00 +0.020 A ATOM 20 C LIG 1 9.404 1.061 0.793 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 10.610 2.254 0.502 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 8.812 0.399 -0.279 0.00 0.00 +0.020 A ATOM 23 C LIG 1 7.833 -0.568 -0.039 0.00 0.00 +0.006 A ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 24 ATOM 24 C LIG 1 -1.410 1.966 0.119 0.00 0.00 +0.157 C BRANCH 24 25 ATOM 25 C LIG 1 -2.702 1.186 0.072 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -2.729 -0.205 0.241 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -3.940 -0.904 0.221 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -5.158 -0.232 0.047 0.00 0.00 -0.017 A ATOM 29 C LIG 1 -5.129 1.161 -0.109 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -3.919 1.862 -0.091 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 -6.430 -0.971 0.012 0.00 0.00 -0.004 A ATOM 32 C LIG 1 -7.436 -0.830 0.989 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -8.665 -1.496 0.861 0.00 0.00 +0.015 A ATOM 34 C LIG 1 -8.896 -2.339 -0.223 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.905 -2.513 -1.185 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.688 -1.834 -1.071 0.00 0.00 +0.009 A BRANCH 32 37 ATOM 37 C LIG 1 -7.273 0.023 2.182 0.00 0.00 +0.337 C ATOM 38 O LIG 1 -8.065 0.860 2.571 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 -6.168 -0.295 2.875 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 -6.179 0.312 3.643 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 8