REMARK Name = BDB031728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.059 1.303 2.453 0.00 0.00 -0.041 A ATOM 2 C LIG 1 1.363 2.404 1.919 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.154 2.173 1.252 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.404 0.912 1.097 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.614 1.123 0.361 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -1.795 2.423 0.110 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.277 -0.191 1.645 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.722 3.022 0.637 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.648 4.028 0.546 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 1.489 0.025 2.318 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.695 -0.765 -0.812 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.302 0.163 0.164 0.00 0.00 +0.052 A ATOM 13 C LIG 1 4.849 0.089 1.437 0.00 0.00 -0.007 A ATOM 14 C LIG 1 4.669 0.900 2.689 0.00 0.00 +0.081 C ATOM 15 C LIG 1 3.365 1.487 3.192 0.00 0.00 +0.040 C ATOM 16 C LIG 1 5.631 0.274 3.672 0.00 0.00 +0.228 C ATOM 17 N LIG 1 6.242 -0.785 3.024 0.00 0.00 -0.284 N ATOM 18 H LIG 1 6.937 -1.366 3.467 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 5.814 0.648 4.818 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 4.454 2.386 2.640 0.00 0.00 +0.031 C ATOM 21 C LIG 1 5.799 -0.906 1.706 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.211 -1.834 0.773 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.644 -1.758 -0.503 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 4.421 -1.518 -3.055 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.085 -0.597 -2.026 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -2.433 0.099 0.034 0.00 0.00 -0.278 N ATOM 27 H LIG 1 -2.158 -0.844 0.279 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.510 0.056 -0.884 0.00 0.00 +0.187 A ATOM 29 C LIG 1 -4.344 -1.083 -0.895 0.00 0.00 +0.256 A ATOM 30 N LIG 1 -5.426 -1.222 -1.704 0.00 0.00 -0.213 NA ATOM 31 C LIG 1 -5.672 -0.175 -2.526 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -4.862 0.954 -2.522 0.00 0.00 +0.136 A ATOM 33 N LIG 1 -3.786 1.087 -1.714 0.00 0.00 -0.233 NA BRANCH 29 34 ATOM 34 O LIG 1 -4.001 -2.121 -0.038 0.00 0.00 -0.477 OA ATOM 35 C LIG 1 -4.930 -3.199 -0.071 0.00 0.00 +0.279 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 C LIG 1 -6.883 -0.254 -3.413 0.00 0.00 +0.085 C BRANCH 36 37 ATOM 37 C LIG 1 -8.137 0.211 -2.681 0.00 0.00 +0.162 C BRANCH 37 38 ATOM 38 O LIG 1 -8.118 1.623 -2.490 0.00 0.00 -0.395 OA ATOM 39 H LIG 1 -7.637 1.798 -1.660 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 8