REMARK Name = BDB011597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.553 -0.508 -0.438 0.00 0.00 +0.150 A ATOM 2 N LIG 1 0.526 -0.138 0.441 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.613 -0.736 -0.040 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -2.011 -0.837 0.452 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -2.831 -0.650 -0.767 0.00 0.00 -0.237 N ATOM 6 C LIG 1 -2.526 -1.432 -1.908 0.00 0.00 +0.313 C ATOM 7 N LIG 1 -1.199 -1.782 -2.068 0.00 0.00 -0.252 N ATOM 8 H LIG 1 -0.915 -2.189 -2.947 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -3.368 -1.791 -2.732 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 -0.254 -1.280 -1.233 0.00 0.00 +0.150 A ATOM 11 N LIG 1 1.075 -1.242 -1.436 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.916 0.240 -0.795 0.00 0.00 +0.105 A ATOM 13 C LIG 1 -4.264 0.941 -2.111 0.00 0.00 +0.273 A ATOM 14 O LIG 1 -3.475 0.959 -3.055 0.00 0.00 -0.266 OA ATOM 15 N LIG 1 -5.477 1.640 -2.136 0.00 0.00 -0.315 N ATOM 16 C LIG 1 -5.885 2.271 -3.380 0.00 0.00 +0.152 C ATOM 17 C LIG 1 -6.191 1.912 -0.984 0.00 0.00 +0.108 A ATOM 18 C LIG 1 -5.788 1.446 0.203 0.00 0.00 +0.059 A ATOM 19 CL LIG 1 -6.657 1.808 1.643 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -4.634 0.587 0.291 0.00 0.00 +0.050 A ENDBRANCH 5 12 BRANCH 4 21 ATOM 21 C LIG 1 -2.319 -2.180 1.155 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -1.327 -2.895 1.855 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -1.617 -4.091 2.522 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.910 -4.598 2.504 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -3.269 -6.065 3.325 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -3.913 -3.921 1.820 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -3.619 -2.725 1.154 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 29 ATOM 28 C LIG 1 3.517 1.069 -0.350 0.00 0.00 +0.230 A ATOM 29 C LIG 1 2.967 -0.194 -0.290 0.00 0.00 +0.097 A ATOM 30 C LIG 1 3.894 -1.194 -0.127 0.00 0.00 +0.131 A ATOM 31 N LIG 1 5.219 -0.982 0.028 0.00 0.00 -0.222 NA ATOM 32 C LIG 1 5.662 0.286 -0.012 0.00 0.00 +0.220 A ATOM 33 N LIG 1 4.834 1.326 -0.197 0.00 0.00 -0.179 NA BRANCH 32 34 ATOM 34 N LIG 1 7.023 0.532 0.177 0.00 0.00 -0.306 N ATOM 35 C LIG 1 7.481 1.807 -0.352 0.00 0.00 +0.132 C ATOM 36 C LIG 1 7.880 -0.619 -0.063 0.00 0.00 +0.132 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 37 C LIG 1 3.326 3.372 -0.767 0.00 0.00 +0.279 C ATOM 38 O LIG 1 2.656 2.134 -0.549 0.00 0.00 -0.479 OA ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 2 39 ATOM 39 C LIG 1 0.656 0.750 1.595 0.00 0.00 +0.083 C ATOM 40 C LIG 1 -0.110 2.061 1.396 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.296 0.089 2.924 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6