REMARK Name = BDB055218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.362 0.774 1.765 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.299 0.936 1.008 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.128 1.002 3.031 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.415 0.608 4.059 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.455 1.783 3.071 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 2.577 0.928 2.665 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.153 0.566 3.415 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 2.791 0.457 1.387 0.00 0.00 +0.234 C ATOM 9 O LIG 1 2.012 0.687 0.459 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 4.094 -0.360 1.229 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 4.079 -1.071 -0.038 0.00 0.00 -0.269 N ATOM 12 H LIG 1 4.131 -0.560 -0.909 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 3.647 -2.357 -0.141 0.00 0.00 +0.401 C ATOM 14 O LIG 1 3.319 -3.058 0.804 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 3.650 -2.716 -1.443 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 3.248 -4.052 -1.841 0.00 0.00 +0.107 C ATOM 17 C LIG 1 1.764 -4.287 -1.538 0.00 0.00 +0.055 C ATOM 18 C LIG 1 4.138 -5.128 -1.207 0.00 0.00 +0.055 C ATOM 19 C LIG 1 3.453 -4.089 -3.363 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 5.307 0.582 1.337 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 6.666 -0.084 1.261 0.00 0.00 -0.045 A ATOM 22 C LIG 1 6.958 -1.250 1.983 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.233 -1.821 1.930 0.00 0.00 +0.000 A ATOM 24 C LIG 1 9.237 -1.224 1.170 0.00 0.00 +0.000 A ATOM 25 C LIG 1 8.965 -0.061 0.457 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.688 0.508 0.503 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 1.350 3.130 2.334 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 2.534 4.006 2.577 0.00 0.00 +0.038 A ATOM 29 N LIG 1 2.622 4.894 3.621 0.00 0.00 -0.348 N ATOM 30 H LIG 1 1.921 5.074 4.327 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 3.839 5.508 3.537 0.00 0.00 +0.196 A ATOM 32 N LIG 1 4.527 5.075 2.505 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 3.716 4.161 1.887 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -1.527 -0.077 1.494 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 -2.829 0.585 2.009 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -3.410 1.752 1.182 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -2.475 2.968 1.085 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -3.117 4.125 0.320 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -4.467 4.518 0.908 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -5.405 3.320 1.002 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -4.767 2.171 1.779 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 -1.553 -0.514 -0.008 0.00 0.00 +0.138 C BRANCH 42 43 ATOM 43 O LIG 1 -0.310 -1.177 -0.310 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 0.419 -0.547 -0.173 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -2.667 -1.528 -0.314 0.00 0.00 +0.079 C BRANCH 45 46 ATOM 46 C LIG 1 -2.987 -1.809 -1.803 0.00 0.00 +0.166 C BRANCH 46 49 ATOM 47 N LIG 1 -4.693 -1.187 -3.449 0.00 0.00 -0.313 N ATOM 48 H LIG 1 -4.655 -2.185 -3.634 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 -3.920 -0.725 -2.401 0.00 0.00 +0.247 C ATOM 50 O LIG 1 -3.974 0.430 -1.991 0.00 0.00 -0.273 OA BRANCH 47 51 ATOM 51 C LIG 1 -5.717 -0.386 -4.085 0.00 0.00 +0.107 C BRANCH 51 53 ATOM 52 C LIG 1 -7.210 -0.134 -2.025 0.00 0.00 +0.009 C ATOM 53 C LIG 1 -7.122 -0.579 -3.486 0.00 0.00 -0.000 C ATOM 54 C LIG 1 -7.613 -2.021 -3.634 0.00 0.00 +0.009 C ENDBRANCH 51 53 ENDBRANCH 47 51 ENDBRANCH 46 49 BRANCH 46 55 ATOM 55 O LIG 1 -3.762 -3.045 -1.830 0.00 0.00 -0.377 OA ATOM 56 H LIG 1 -4.510 -2.912 -1.216 0.00 0.00 +0.211 HD ENDBRANCH 46 55 BRANCH 46 57 ATOM 57 C LIG 1 -1.783 -2.033 -2.733 0.00 0.00 +0.226 C BRANCH 57 58 ATOM 58 N LIG 1 -1.125 -0.770 -3.102 0.00 0.00 -0.107 NA ATOM 59 N LIG 1 0.050 -0.872 -3.495 0.00 0.00 -0.167 NA ATOM 60 N LIG 1 1.125 -0.956 -3.865 0.00 0.00 +0.068 NA ENDBRANCH 57 58 ENDBRANCH 46 57 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 23