REMARK Name = BDB038267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.613 1.853 -0.726 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.472 2.724 -0.487 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.212 1.906 -0.194 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.491 0.645 0.654 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.849 0.771 1.366 0.00 0.00 +0.024 C ATOM 6 C LIG 1 2.978 0.913 0.334 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.071 0.124 -3.513 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.376 0.653 -4.589 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 3.631 0.162 -6.216 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.434 1.603 -4.286 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.167 2.015 -3.031 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.866 1.459 -2.030 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.821 0.539 -2.252 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.075 -0.852 -3.749 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.758 -1.516 -4.448 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 8.854 -0.920 1.094 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.300 -2.357 0.966 0.00 0.00 +0.294 A ATOM 18 O LIG 1 9.983 -2.839 1.872 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.926 -3.075 -0.179 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.955 -2.543 -1.095 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.490 -1.234 -0.906 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.537 -0.672 -1.776 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.004 -1.397 -2.843 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.478 -2.696 -3.038 0.00 0.00 +0.025 A ATOM 25 C LIG 1 7.425 -3.265 -2.173 0.00 0.00 +0.028 A ATOM 26 C LIG 1 7.997 -0.421 0.192 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 9.477 -4.436 -0.362 0.00 0.00 +0.085 C ATOM 28 C LIG 1 11.011 -4.485 -0.297 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.845 -5.441 0.602 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 9.387 -0.233 2.169 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 9.012 1.108 2.410 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 9.819 4.596 1.133 0.00 0.00 +0.128 C ATOM 33 N LIG 1 9.270 3.469 1.845 0.00 0.00 -0.316 N ATOM 34 H LIG 1 8.884 3.632 2.766 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 9.620 2.177 1.489 0.00 0.00 +0.250 C ATOM 36 O LIG 1 10.329 1.925 0.520 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 -0.634 0.322 1.657 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -1.865 -0.091 0.976 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 -2.784 1.047 0.711 0.00 0.00 +0.094 C ATOM 40 C LIG 1 -3.953 0.116 1.144 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -5.087 0.793 1.915 0.00 0.00 +0.114 C ATOM 42 N LIG 1 -6.240 0.742 1.007 0.00 0.00 -0.329 N ATOM 43 C LIG 1 -5.829 0.237 -0.309 0.00 0.00 +0.106 C ATOM 44 C LIG 1 -4.632 -0.653 0.012 0.00 0.00 +0.030 C ATOM 45 C LIG 1 -2.855 -0.610 1.959 0.00 0.00 +0.094 C BRANCH 42 46 ATOM 46 C LIG 1 -7.289 1.637 1.051 0.00 0.00 +0.043 A ATOM 47 C LIG 1 -8.599 1.284 0.723 0.00 0.00 +0.070 A ATOM 48 C LIG 1 -9.212 -0.009 0.361 0.00 0.00 +0.256 C ATOM 49 N LIG 1 -10.542 0.229 0.117 0.00 0.00 -0.222 N ATOM 50 C LIG 1 -10.873 1.525 0.379 0.00 0.00 +0.255 C ATOM 51 O LIG 1 -11.965 2.060 0.345 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 -8.653 -1.088 0.291 0.00 0.00 -0.269 OA ATOM 53 C LIG 1 -9.639 2.207 0.752 0.00 0.00 +0.051 A ATOM 54 C LIG 1 -9.462 3.528 1.108 0.00 0.00 +0.014 A ATOM 55 C LIG 1 -8.172 3.917 1.448 0.00 0.00 +0.003 A ATOM 56 C LIG 1 -7.111 2.986 1.419 0.00 0.00 +0.024 A BRANCH 49 57 ATOM 57 C LIG 1 -11.497 -0.836 -0.147 0.00 0.00 +0.171 C ATOM 58 C LIG 1 -12.242 -1.189 1.146 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -11.822 -0.939 2.274 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -13.422 -1.879 0.981 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -13.915 -2.113 1.833 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -14.113 -2.096 -0.186 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -15.223 -2.618 -0.177 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -13.409 -1.715 -1.468 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -12.494 -0.518 -1.258 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 42 46 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11