REMARK Name = BDB037932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.879 -2.752 -0.454 0.00 0.00 -0.299 N ATOM 2 C LIG 1 4.375 -1.381 -0.312 0.00 0.00 +0.110 C ATOM 3 C LIG 1 3.252 -0.416 0.061 0.00 0.00 +0.050 C ATOM 4 C LIG 1 1.976 -0.767 -0.689 0.00 0.00 +0.121 C ATOM 5 C LIG 1 1.504 -2.184 -0.344 0.00 0.00 +0.050 C ATOM 6 C LIG 1 2.619 -3.086 0.191 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 7.071 -4.322 -0.953 0.00 0.00 +0.147 A ATOM 8 C LIG 1 6.786 -5.659 -0.727 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 7.951 -6.915 -0.869 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 5.487 -5.946 -0.387 0.00 0.00 +0.137 A ATOM 11 N LIG 1 4.519 -5.014 -0.275 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 4.856 -3.737 -0.511 0.00 0.00 +0.220 A ATOM 13 N LIG 1 6.109 -3.381 -0.838 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 8.402 -3.939 -1.276 0.00 0.00 -0.298 N ATOM 15 H LIG 1 8.796 -4.594 -1.944 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 8.890 2.083 -0.135 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.022 2.360 -1.099 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.462 3.508 -1.195 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 10.535 1.290 -1.834 0.00 0.00 -0.308 N ATOM 20 C LIG 1 11.612 1.557 -2.775 0.00 0.00 +0.152 C ATOM 21 C LIG 1 10.029 -0.034 -1.695 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.993 -0.272 -0.788 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.462 -1.562 -0.640 0.00 0.00 +0.033 A ATOM 24 C LIG 1 8.924 -2.636 -1.407 0.00 0.00 +0.033 A ATOM 25 C LIG 1 9.988 -2.399 -2.283 0.00 0.00 +0.025 A ATOM 26 C LIG 1 10.530 -1.115 -2.432 0.00 0.00 +0.028 A ATOM 27 C LIG 1 8.442 0.825 0.001 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 8.406 3.187 0.541 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 7.450 3.032 1.572 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 4.970 2.866 2.245 0.00 0.00 +0.089 C ATOM 31 C LIG 1 6.000 2.776 1.147 0.00 0.00 +0.167 C ATOM 32 O LIG 1 5.672 2.477 -0.001 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 O LIG 1 0.974 0.193 -0.336 0.00 0.00 -0.375 OA BRANCH 33 34 ATOM 34 C LIG 1 -0.089 0.262 -1.289 0.00 0.00 +0.175 C BRANCH 34 35 ATOM 35 C LIG 1 -1.162 1.267 -0.826 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 N LIG 1 -1.906 0.892 0.395 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 -2.871 1.943 0.784 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -4.330 1.711 0.322 0.00 0.00 +0.120 C ATOM 39 N LIG 1 -4.841 0.417 0.804 0.00 0.00 -0.327 N ATOM 40 C LIG 1 -3.829 -0.596 1.151 0.00 0.00 +0.120 C ATOM 41 C LIG 1 -2.571 -0.423 0.266 0.00 0.00 +0.103 C BRANCH 39 42 ATOM 42 C LIG 1 -6.197 0.181 0.959 0.00 0.00 +0.030 A ATOM 43 C LIG 1 -7.155 0.917 0.231 0.00 0.00 +0.029 A ATOM 44 C LIG 1 -8.507 0.650 0.394 0.00 0.00 -0.016 A ATOM 45 C LIG 1 -9.686 1.251 -0.294 0.00 0.00 +0.144 C ATOM 46 N LIG 1 -10.816 0.629 0.396 0.00 0.00 -0.282 N ATOM 47 C LIG 1 -10.388 -0.401 1.228 0.00 0.00 +0.248 C ATOM 48 O LIG 1 -11.060 -1.229 1.812 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 -8.925 -0.337 1.273 0.00 0.00 +0.042 A ATOM 50 C LIG 1 -8.040 -1.086 2.013 0.00 0.00 +0.015 A ATOM 51 C LIG 1 -6.676 -0.816 1.847 0.00 0.00 +0.024 A BRANCH 46 52 ATOM 52 C LIG 1 -12.197 0.725 -0.090 0.00 0.00 +0.163 C ATOM 53 C LIG 1 -12.395 1.890 -1.073 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -11.991 1.855 -2.235 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -12.918 3.053 -0.559 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -12.967 3.834 -1.198 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -13.174 3.344 0.758 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -13.429 4.492 1.111 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -13.064 2.204 1.738 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -13.227 0.864 1.038 0.00 0.00 +0.041 C ENDBRANCH 46 52 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 12