REMARK Name = BDB062693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.180 0.945 -0.346 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.033 0.087 0.243 0.00 0.00 +0.060 C ATOM 3 C LIG 1 -1.247 0.999 0.048 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -0.586 2.403 0.340 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.714 2.363 -0.349 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 1.403 2.912 0.180 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.082 -1.420 -0.034 0.00 0.00 -0.022 A ATOM 8 C LIG 1 0.281 -2.128 -1.205 0.00 0.00 +0.063 A ATOM 9 CL LIG 1 0.977 -1.344 -2.586 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 0.089 -3.528 -1.279 0.00 0.00 +0.060 A ATOM 11 CL LIG 1 0.526 -4.465 -2.675 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 -0.460 -4.237 -0.211 0.00 0.00 +0.021 A ATOM 13 C LIG 1 -0.812 -3.565 0.947 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -0.621 -2.186 1.031 0.00 0.00 +0.005 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -2.389 0.790 1.088 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -2.130 0.709 2.472 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -0.878 0.803 2.939 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -3.136 0.547 3.424 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -4.457 0.480 3.014 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -5.710 0.281 4.173 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -4.769 0.592 1.665 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.749 0.757 0.719 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 3.106 -0.396 0.294 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.733 -1.021 -0.417 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.469 0.811 0.495 0.00 0.00 +0.235 C ATOM 26 O LIG 1 2.834 1.712 1.249 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 4.700 -2.178 0.509 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.263 -0.900 0.923 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.968 -0.214 1.913 0.00 0.00 +0.028 A ATOM 30 C LIG 1 6.104 -0.787 2.491 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.540 -2.051 2.083 0.00 0.00 +0.062 A ATOM 32 C LIG 1 5.835 -2.747 1.091 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 4.365 -4.035 -0.957 0.00 0.00 +0.277 C ATOM 34 O LIG 1 3.931 -2.771 -0.467 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 7.739 -2.697 2.671 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.172 -3.794 2.371 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.336 -1.940 3.606 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.099 -2.480 3.900 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -1.736 0.944 -1.455 0.00 0.00 +0.095 C BRANCH 39 40 ATOM 40 N LIG 1 -2.240 -0.364 -1.892 0.00 0.00 -0.311 NA ATOM 41 H LIG 1 -2.911 -0.754 -1.235 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -2.820 -0.312 -3.229 0.00 0.00 +0.116 C BRANCH 42 43 ATOM 43 C LIG 1 -3.353 -1.667 -3.616 0.00 0.00 -0.031 A ATOM 44 C LIG 1 -2.508 -2.633 -4.169 0.00 0.00 +0.024 A ATOM 45 C LIG 1 -3.029 -3.881 -4.472 0.00 0.00 +0.111 A ATOM 46 N LIG 1 -4.318 -4.226 -4.267 0.00 0.00 -0.263 NA ATOM 47 C LIG 1 -5.118 -3.281 -3.729 0.00 0.00 +0.111 A ATOM 48 C LIG 1 -4.689 -2.008 -3.388 0.00 0.00 +0.024 A ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 49 ATOM 49 C LIG 1 -1.420 3.626 -0.106 0.00 0.00 +0.025 C BRANCH 49 50 ATOM 50 C LIG 1 -1.124 4.993 0.578 0.00 0.00 -0.036 C ATOM 51 C LIG 1 -1.462 4.936 2.080 0.00 0.00 +0.010 C ATOM 52 C LIG 1 0.333 5.443 0.406 0.00 0.00 +0.010 C ATOM 53 C LIG 1 -2.035 6.053 -0.078 0.00 0.00 +0.010 C ENDBRANCH 49 50 ENDBRANCH 4 49 TORSDOF 13