REMARK Name = BDB047133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.073 0.254 -1.196 0.00 0.00 -0.276 N ATOM 2 C LIG 1 -1.177 0.168 0.266 0.00 0.00 +0.194 C ATOM 3 C LIG 1 0.159 -0.445 0.733 0.00 0.00 +0.245 C ATOM 4 O LIG 1 0.299 -1.637 1.018 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 1.242 0.460 0.794 0.00 0.00 -0.269 N ATOM 6 C LIG 1 1.254 1.723 0.187 0.00 0.00 +0.048 C ATOM 7 C LIG 1 0.515 2.111 -0.871 0.00 0.00 +0.091 C ATOM 8 C LIG 1 -0.334 1.274 -1.758 0.00 0.00 +0.243 C ATOM 9 O LIG 1 -0.312 1.546 -2.955 0.00 0.00 -0.271 OA ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -2.487 -0.408 0.803 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -2.639 -1.704 1.319 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.884 -2.157 1.773 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -4.995 -1.322 1.713 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 -6.524 -1.890 2.259 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 -4.875 -0.035 1.203 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -3.632 0.416 0.753 0.00 0.00 +0.007 A ENDBRANCH 2 10 BRANCH 6 17 ATOM 17 C LIG 1 2.170 2.760 0.715 0.00 0.00 -0.003 A ATOM 18 C LIG 1 1.875 3.398 1.929 0.00 0.00 +0.010 A ATOM 19 C LIG 1 2.730 4.379 2.434 0.00 0.00 +0.001 A ATOM 20 C LIG 1 3.882 4.731 1.731 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.181 4.105 0.521 0.00 0.00 +0.001 A ATOM 22 C LIG 1 3.328 3.124 0.012 0.00 0.00 +0.010 A ENDBRANCH 6 17 BRANCH 1 24 ATOM 23 C LIG 1 -0.704 -1.302 -3.175 0.00 0.00 +0.033 C ATOM 24 C LIG 1 -1.615 -0.850 -2.024 0.00 0.00 +0.105 C BRANCH 24 25 ATOM 25 C LIG 1 -3.038 -0.604 -2.508 0.00 0.00 -0.027 A ATOM 26 C LIG 1 -4.045 -1.540 -2.212 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -5.363 -1.336 -2.629 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -5.686 -0.198 -3.360 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -7.309 0.059 -3.871 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -4.703 0.733 -3.682 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -3.386 0.528 -3.261 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 5 32 ATOM 32 C LIG 1 2.460 -0.052 1.447 0.00 0.00 +0.114 C BRANCH 32 33 ATOM 33 C LIG 1 3.387 -0.741 0.439 0.00 0.00 +0.020 C BRANCH 33 34 ATOM 34 C LIG 1 4.604 -1.399 1.095 0.00 0.00 +0.013 C BRANCH 34 35 ATOM 35 C LIG 1 4.245 -2.655 1.890 0.00 0.00 +0.120 C BRANCH 35 36 ATOM 36 C LIG 1 5.475 -3.342 2.439 0.00 0.00 +0.305 C ATOM 37 O LIG 1 6.609 -2.893 2.405 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 5.185 -4.535 3.009 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 4.238 -4.770 2.970 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10