REMARK Name = BDB051020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.816 -2.666 -0.096 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.160 -2.274 0.366 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.303 -2.390 1.364 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.837 -1.196 -0.179 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.497 -0.636 -1.220 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.126 -0.807 0.572 0.00 0.00 +0.166 C BRANCH 6 7 ATOM 7 N LIG 1 -4.365 0.605 0.300 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -4.367 0.891 -0.673 0.00 0.00 +0.153 HD ATOM 9 C LIG 1 -3.827 1.555 1.117 0.00 0.00 +0.401 C ATOM 10 O LIG 1 -3.425 1.354 2.253 0.00 0.00 -0.226 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.782 2.726 0.445 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 -3.156 3.893 1.040 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -1.665 3.648 1.309 0.00 0.00 +0.055 C ATOM 14 C LIG 1 -3.901 4.345 2.302 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -3.285 4.992 -0.029 0.00 0.00 +0.055 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 -5.263 -1.703 0.065 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -6.518 -1.597 0.898 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -6.661 -2.357 2.065 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -7.816 -2.252 2.841 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.838 -1.388 2.459 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.705 -0.622 1.303 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.549 -0.723 0.527 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 23 N LIG 1 1.545 -2.116 0.471 0.00 0.00 -0.308 N ATOM 24 H LIG 1 1.790 -2.934 -0.077 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 0.225 -1.727 0.571 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -0.102 -0.718 1.197 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 2.639 -1.333 1.059 0.00 0.00 +0.105 C BRANCH 27 28 ATOM 28 C LIG 1 3.470 -0.584 -0.022 0.00 0.00 +0.172 C BRANCH 28 29 ATOM 29 O LIG 1 4.235 -1.516 -0.827 0.00 0.00 -0.387 OA ATOM 30 H LIG 1 4.990 -1.809 -0.283 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 2.597 0.255 -0.985 0.00 0.00 +0.230 C BRANCH 31 32 ATOM 32 C LIG 1 3.233 1.620 -1.306 0.00 0.00 +0.244 C ATOM 33 N LIG 1 2.609 2.256 -2.363 0.00 0.00 -0.313 N ATOM 34 H LIG 1 1.924 1.714 -2.884 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 4.170 2.110 -0.683 0.00 0.00 -0.273 OA BRANCH 33 36 ATOM 36 C LIG 1 2.974 3.574 -2.835 0.00 0.00 +0.105 C BRANCH 36 37 ATOM 37 C LIG 1 4.010 3.533 -3.957 0.00 0.00 +0.030 C BRANCH 37 38 ATOM 38 C LIG 1 5.389 3.085 -3.468 0.00 0.00 +0.122 C BRANCH 38 39 ATOM 39 C LIG 1 6.440 3.212 -4.546 0.00 0.00 +0.305 C ATOM 40 O LIG 1 6.221 3.475 -5.722 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 7.691 2.978 -4.071 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 7.713 2.780 -3.111 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 43 ATOM 43 O LIG 1 2.419 -0.473 -2.221 0.00 0.00 -0.380 OA ATOM 44 H LIG 1 3.311 -0.876 -2.347 0.00 0.00 +0.211 HD ENDBRANCH 31 43 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 45 ATOM 45 C LIG 1 3.481 -2.284 1.939 0.00 0.00 +0.028 C BRANCH 45 47 ATOM 46 C LIG 1 5.420 -2.719 3.481 0.00 0.00 +0.007 C ATOM 47 C LIG 1 4.655 -1.641 2.704 0.00 0.00 -0.015 C ATOM 48 C LIG 1 4.194 -0.545 3.665 0.00 0.00 +0.007 C ENDBRANCH 45 47 ENDBRANCH 27 45 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 1 49 ATOM 49 C LIG 1 -0.680 -2.740 -1.628 0.00 0.00 +0.086 C BRANCH 49 50 ATOM 50 C LIG 1 0.420 -3.639 -2.083 0.00 0.00 +0.038 A ATOM 51 N LIG 1 1.537 -3.166 -2.724 0.00 0.00 -0.348 N ATOM 52 H LIG 1 1.731 -2.192 -2.938 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 2.364 -4.226 -2.949 0.00 0.00 +0.196 A ATOM 54 N LIG 1 1.828 -5.348 -2.531 0.00 0.00 -0.244 NA ATOM 55 C LIG 1 0.605 -5.003 -2.017 0.00 0.00 +0.133 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 23