REMARK Name = BDB050939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.359 -0.367 0.013 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.944 -0.678 0.788 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.501 -1.910 0.527 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.263 -2.338 -0.356 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.438 0.125 1.582 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.792 -2.320 1.075 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.788 -3.826 1.434 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.992 -4.889 0.325 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.169 -6.291 0.965 0.00 0.00 +0.003 C ATOM 10 C LIG 1 1.947 -7.208 0.845 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.635 -6.441 0.918 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.530 -5.369 -0.167 0.00 0.00 +0.000 C ATOM 13 C LIG 1 1.887 -4.952 -0.737 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.975 -1.889 0.166 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 3.694 -2.261 -1.191 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 4.523 -2.101 -1.689 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.230 -0.378 0.227 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 5.555 -0.025 -0.414 0.00 0.00 +0.216 C ATOM 19 N LIG 1 5.980 1.256 -0.122 0.00 0.00 -0.315 N ATOM 20 H LIG 1 5.556 1.710 0.679 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 6.158 -0.790 -1.160 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 7.290 1.715 -0.540 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 C LIG 1 7.362 3.234 -0.622 0.00 0.00 +0.040 C BRANCH 23 24 ATOM 24 C LIG 1 6.502 3.786 -1.757 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.569 5.233 -1.824 0.00 0.00 -0.337 N ATOM 26 C LIG 1 7.452 5.963 -2.566 0.00 0.00 +0.199 A ATOM 27 N LIG 1 7.266 7.253 -2.397 0.00 0.00 -0.244 NA ATOM 28 C LIG 1 6.212 7.357 -1.525 0.00 0.00 +0.130 A ATOM 29 C LIG 1 5.758 6.110 -1.159 0.00 0.00 +0.106 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 N LIG 1 -0.843 0.908 0.538 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -0.163 1.483 1.026 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -2.171 1.262 0.510 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -3.039 0.535 0.028 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.487 2.627 1.155 0.00 0.00 +0.163 C BRANCH 34 35 ATOM 35 N LIG 1 -3.828 3.031 0.747 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -4.560 2.376 1.009 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -4.053 3.736 -0.411 0.00 0.00 +0.231 C ATOM 38 O LIG 1 -3.159 4.317 -1.024 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 -5.527 3.866 -0.814 0.00 0.00 +0.209 C BRANCH 39 40 ATOM 40 N LIG 1 -6.355 2.719 -0.406 0.00 0.00 -0.259 N ATOM 41 C LIG 1 -6.242 1.472 -1.119 0.00 0.00 +0.068 A ATOM 42 C LIG 1 -6.709 0.264 -0.578 0.00 0.00 +0.033 A ATOM 43 C LIG 1 -6.546 -0.937 -1.276 0.00 0.00 +0.036 A ATOM 44 C LIG 1 -5.937 -0.904 -2.514 0.00 0.00 +0.112 A ATOM 45 N LIG 1 -5.481 0.225 -3.083 0.00 0.00 -0.261 NA ATOM 46 S LIG 1 -7.465 0.165 1.031 0.00 0.00 -0.114 S ATOM 47 C LIG 1 -8.166 1.816 1.048 0.00 0.00 +0.170 C ATOM 48 C LIG 1 -5.622 1.371 -2.368 0.00 0.00 +0.135 A ATOM 49 C LIG 1 -7.126 2.871 0.749 0.00 0.00 +0.230 C ATOM 50 O LIG 1 -7.045 3.875 1.463 0.00 0.00 -0.274 OA ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 51 ATOM 51 C LIG 1 -2.344 2.576 2.687 0.00 0.00 +0.067 C BRANCH 51 52 ATOM 52 C LIG 1 -3.400 1.753 3.393 0.00 0.00 -0.045 A ATOM 53 C LIG 1 -4.584 2.358 3.842 0.00 0.00 +0.004 A ATOM 54 C LIG 1 -5.576 1.601 4.468 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -5.395 0.233 4.649 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -4.223 -0.380 4.207 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -3.229 0.376 3.582 0.00 0.00 +0.004 A ENDBRANCH 51 52 ENDBRANCH 34 51 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 58 ATOM 58 C LIG 1 -0.111 -0.274 -1.504 0.00 0.00 +0.034 C BRANCH 58 60 ATOM 59 C LIG 1 -0.017 -1.462 -3.720 0.00 0.00 +0.007 C ATOM 60 C LIG 1 -0.590 -1.509 -2.300 0.00 0.00 -0.015 C ATOM 61 C LIG 1 -2.116 -1.589 -2.367 0.00 0.00 +0.007 C ENDBRANCH 58 60 ENDBRANCH 1 58 TORSDOF 21