REMARK Name = BDB008281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.786 -0.134 0.599 0.00 0.00 +0.128 A ATOM 2 N LIG 1 -0.706 -0.747 0.089 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 0.498 -0.149 0.205 0.00 0.00 +0.128 A ATOM 4 C LIG 1 0.668 1.067 0.844 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -0.454 1.719 1.361 0.00 0.00 -0.008 A ATOM 6 C LIG 1 -1.700 1.097 1.232 0.00 0.00 +0.052 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.332 3.001 2.046 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -0.188 4.244 1.393 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -0.089 5.435 2.134 0.00 0.00 +0.019 A ATOM 10 C LIG 1 0.047 6.509 1.214 0.00 0.00 +0.029 A ATOM 11 C LIG 1 0.027 5.977 -0.051 0.00 0.00 +0.086 A ATOM 12 C LIG 1 -0.137 5.383 3.533 0.00 0.00 +0.120 A ATOM 13 N LIG 1 -0.279 4.207 4.181 0.00 0.00 -0.262 NA ATOM 14 N LIG 1 -0.116 4.617 0.059 0.00 0.00 -0.349 N ATOM 15 C LIG 1 -0.175 3.741 -1.092 0.00 0.00 +0.149 C ATOM 16 C LIG 1 -0.365 3.079 3.443 0.00 0.00 +0.121 A ENDBRANCH 5 7 BRANCH 1 18 ATOM 17 C LIG 1 -3.451 -1.890 -0.065 0.00 0.00 +0.235 C ATOM 18 N LIG 1 -3.053 -0.708 0.486 0.00 0.00 -0.269 N ATOM 19 H LIG 1 -3.842 -0.151 0.785 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 -4.674 -2.055 -0.177 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 -2.440 -2.974 -0.523 0.00 0.00 +0.137 C ATOM 22 C LIG 1 -1.765 -3.648 0.673 0.00 0.00 +0.034 C BRANCH 21 24 ATOM 23 C LIG 1 -3.870 -4.989 -0.804 0.00 0.00 +0.101 C ATOM 24 N LIG 1 -3.089 -3.942 -1.454 0.00 0.00 -0.309 NA ATOM 25 H LIG 1 -3.728 -3.404 -2.046 0.00 0.00 +0.122 HD ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 1 18 BRANCH 3 26 ATOM 26 N LIG 1 1.529 -0.887 -0.379 0.00 0.00 -0.265 N ATOM 27 H LIG 1 1.193 -1.741 -0.804 0.00 0.00 +0.157 HD ATOM 28 C LIG 1 2.848 -0.517 -0.542 0.00 0.00 +0.268 C ATOM 29 O LIG 1 3.341 0.555 -0.215 0.00 0.00 -0.268 OA BRANCH 28 30 ATOM 30 C LIG 1 3.701 -1.557 -1.204 0.00 0.00 +0.126 A ATOM 31 N LIG 1 4.520 -1.118 -2.193 0.00 0.00 -0.249 NA ATOM 32 C LIG 1 5.300 -2.047 -2.796 0.00 0.00 +0.131 A ATOM 33 C LIG 1 5.296 -3.393 -2.462 0.00 0.00 +0.059 A ATOM 34 CL LIG 1 6.313 -4.508 -3.276 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 4.447 -3.820 -1.446 0.00 0.00 +0.024 A ATOM 36 C LIG 1 3.633 -2.889 -0.799 0.00 0.00 +0.034 A ENDBRANCH 28 30 ENDBRANCH 3 26 TORSDOF 6