REMARK Name = BDB028923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.576 4.045 -1.937 0.00 0.00 +0.153 C ATOM 2 N LIG 1 3.932 2.755 -1.821 0.00 0.00 -0.302 N ATOM 3 C LIG 1 4.486 1.832 -0.925 0.00 0.00 +0.263 A ATOM 4 O LIG 1 5.481 2.058 -0.244 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 3.763 0.577 -0.887 0.00 0.00 +0.091 A ATOM 6 C LIG 1 3.925 -0.637 -0.164 0.00 0.00 +0.014 A ATOM 7 C LIG 1 2.911 -1.484 -0.586 0.00 0.00 +0.097 A ATOM 8 N LIG 1 2.157 -0.820 -1.524 0.00 0.00 -0.322 N ATOM 9 C LIG 1 2.667 0.435 -1.709 0.00 0.00 +0.149 A ATOM 10 N LIG 1 2.141 1.346 -2.561 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.807 2.463 -2.580 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 4.897 -1.019 0.847 0.00 0.00 -0.013 A ATOM 13 C LIG 1 5.593 -2.230 0.738 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.527 -2.609 1.715 0.00 0.00 +0.080 A ATOM 15 C LIG 1 6.785 -1.749 2.797 0.00 0.00 +0.147 A ATOM 16 C LIG 1 6.084 -0.544 2.907 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 6.349 0.536 4.231 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 5.143 -0.182 1.940 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 7.262 -3.897 1.611 0.00 0.00 +0.245 C ATOM 20 O LIG 1 8.288 -4.082 2.257 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 6.744 -4.884 0.821 0.00 0.00 -0.325 N ATOM 22 H LIG 1 5.783 -4.888 0.512 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.208 -5.783 0.877 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.709 -2.060 3.765 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 8.216 -2.852 3.476 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 1.012 -1.367 -2.229 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -0.295 -0.977 -1.570 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -0.648 0.347 -1.772 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.064 0.950 -2.194 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -0.945 -1.810 -0.941 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -1.830 1.005 -1.339 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -1.944 2.384 -1.521 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -0.703 3.331 -2.252 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -3.105 3.005 -1.099 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -4.141 2.360 -0.517 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -4.046 1.026 -0.329 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -2.905 0.333 -0.750 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -5.119 0.357 0.246 0.00 0.00 -0.310 N ATOM 39 C LIG 1 -6.314 1.158 0.552 0.00 0.00 +0.141 C ATOM 40 C LIG 1 -7.499 0.238 0.970 0.00 0.00 +0.080 C ATOM 41 C LIG 1 -8.011 -0.571 -0.229 0.00 0.00 +0.043 C ATOM 42 C LIG 1 -8.641 1.102 1.517 0.00 0.00 +0.043 C ATOM 43 O LIG 1 -7.173 -0.713 2.009 0.00 0.00 -0.371 OA ATOM 44 C LIG 1 -5.792 -0.715 2.381 0.00 0.00 +0.179 C ATOM 45 C LIG 1 -4.849 -0.758 1.170 0.00 0.00 +0.134 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7