REMARK Name = BDB055560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.020 -1.508 -4.556 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.140 -1.601 -3.666 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.884 -2.228 -3.955 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.518 -0.560 -2.834 0.00 0.00 +0.238 C ATOM 5 O LIG 1 0.822 0.437 -2.650 0.00 0.00 -0.273 OA BRANCH 4 6 ATOM 6 C LIG 1 2.908 -0.756 -2.172 0.00 0.00 +0.190 C BRANCH 6 7 ATOM 7 C LIG 1 4.042 -0.701 -3.184 0.00 0.00 -0.018 A ATOM 8 C LIG 1 5.142 -1.562 -3.043 0.00 0.00 +0.006 A ATOM 9 C LIG 1 6.203 -1.514 -3.949 0.00 0.00 +0.000 A ATOM 10 C LIG 1 6.180 -0.607 -5.005 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.105 0.267 -5.148 0.00 0.00 +0.000 A ATOM 12 C LIG 1 4.045 0.227 -4.239 0.00 0.00 +0.006 A ENDBRANCH 6 7 BRANCH 6 13 ATOM 13 N LIG 1 3.121 0.240 -1.138 0.00 0.00 -0.299 N ATOM 14 H LIG 1 2.825 1.190 -1.344 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 3.775 -0.053 0.032 0.00 0.00 +0.235 C ATOM 16 O LIG 1 4.144 -1.196 0.313 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 C LIG 1 4.038 1.144 0.965 0.00 0.00 +0.166 C BRANCH 17 18 ATOM 18 N LIG 1 4.365 0.597 2.276 0.00 0.00 -0.269 N ATOM 19 H LIG 1 4.574 -0.393 2.356 0.00 0.00 +0.153 HD ATOM 20 C LIG 1 4.338 1.336 3.414 0.00 0.00 +0.401 C ATOM 21 O LIG 1 4.080 2.528 3.455 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 4.653 0.543 4.461 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 4.727 1.086 5.805 0.00 0.00 +0.107 C ATOM 24 C LIG 1 5.092 -0.115 6.691 0.00 0.00 +0.055 C ATOM 25 C LIG 1 3.373 1.637 6.263 0.00 0.00 +0.055 C ATOM 26 C LIG 1 5.841 2.133 5.915 0.00 0.00 +0.055 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 27 ATOM 27 C LIG 1 5.188 2.012 0.425 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 4.754 2.990 -0.642 0.00 0.00 -0.045 A ATOM 29 C LIG 1 5.188 2.842 -1.965 0.00 0.00 +0.004 A ATOM 30 C LIG 1 4.771 3.741 -2.949 0.00 0.00 +0.000 A ATOM 31 C LIG 1 3.925 4.797 -2.618 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.499 4.961 -1.302 0.00 0.00 +0.000 A ATOM 33 C LIG 1 3.913 4.064 -0.317 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 17 27 ENDBRANCH 15 17 ENDBRANCH 6 13 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 -1.391 -1.362 -3.827 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 -2.446 -1.531 -4.784 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 -3.275 -1.286 -4.320 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 -1.602 -2.312 -2.643 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 -2.983 -2.580 -0.665 0.00 0.00 -0.304 N ATOM 39 H LIG 1 -2.108 -2.748 -0.177 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 -2.888 -1.989 -1.908 0.00 0.00 +0.216 C ATOM 41 O LIG 1 -3.793 -1.316 -2.397 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 -4.127 -2.269 0.182 0.00 0.00 +0.156 C ATOM 43 C LIG 1 -4.371 -3.371 1.202 0.00 0.00 +0.038 C BRANCH 42 46 ATOM 44 N LIG 1 -4.847 -0.021 0.843 0.00 0.00 -0.308 N ATOM 45 H LIG 1 -5.446 -0.119 0.029 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 -3.828 -0.949 0.915 0.00 0.00 +0.233 C ATOM 47 O LIG 1 -2.775 -0.761 1.520 0.00 0.00 -0.274 OA BRANCH 44 48 ATOM 48 C LIG 1 -4.695 1.341 1.356 0.00 0.00 +0.102 C BRANCH 48 49 ATOM 49 C LIG 1 -4.354 1.440 2.877 0.00 0.00 +0.145 C BRANCH 49 50 ATOM 50 O LIG 1 -4.497 2.802 3.307 0.00 0.00 -0.389 OA ATOM 51 H LIG 1 -3.622 3.222 3.205 0.00 0.00 +0.210 HD ENDBRANCH 49 50 BRANCH 49 52 ATOM 52 C LIG 1 -5.203 0.557 3.793 0.00 0.00 +0.153 C BRANCH 52 53 ATOM 53 C LIG 1 -4.543 0.364 5.139 0.00 0.00 +0.309 C ATOM 54 O LIG 1 -3.419 0.727 5.455 0.00 0.00 -0.251 OA BRANCH 53 56 ATOM 55 C LIG 1 -4.891 -0.526 7.279 0.00 0.00 +0.280 C ATOM 56 O LIG 1 -5.403 -0.306 5.964 0.00 0.00 -0.468 OA ENDBRANCH 53 56 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 48 49 BRANCH 48 57 ATOM 57 C LIG 1 -5.851 2.250 0.865 0.00 0.00 +0.028 C BRANCH 57 58 ATOM 58 C LIG 1 -7.250 2.087 1.494 0.00 0.00 -0.015 C ATOM 59 C LIG 1 -7.854 0.696 1.296 0.00 0.00 +0.007 C ATOM 60 C LIG 1 -8.200 3.133 0.896 0.00 0.00 +0.007 C ENDBRANCH 57 58 ENDBRANCH 48 57 ENDBRANCH 44 48 ENDBRANCH 42 46 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 1 34 BRANCH 1 61 ATOM 61 C LIG 1 0.052 -2.616 -5.640 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 0.052 -4.070 -5.118 0.00 0.00 -0.015 C ATOM 63 C LIG 1 -1.238 -4.796 -5.504 0.00 0.00 +0.007 C ATOM 64 C LIG 1 1.252 -4.845 -5.674 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 1 61 TORSDOF 26