REMARK Name = BDB037832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.254 -2.671 1.756 0.00 0.00 -0.255 N ATOM 2 C LIG 1 1.194 -2.023 1.111 0.00 0.00 +0.131 A ATOM 3 C LIG 1 0.811 -0.720 1.369 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -0.446 -0.552 0.727 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -0.729 -1.623 -0.031 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.576 0.166 2.294 0.00 0.00 +0.084 C ATOM 7 C LIG 1 3.015 -0.364 2.483 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.290 -2.489 0.181 0.00 0.00 -0.246 N ATOM 9 C LIG 1 3.067 -1.900 2.621 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.917 -2.423 3.349 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.494 1.599 1.774 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.198 2.629 2.686 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.124 3.959 2.265 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.353 4.271 0.933 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.282 5.546 0.531 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.656 3.279 0.011 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.732 1.949 0.428 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.304 -3.693 -0.641 0.00 0.00 +0.114 C ATOM 19 C LIG 1 -0.795 -4.684 -0.225 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -1.186 -5.600 -1.377 0.00 0.00 +0.162 C ATOM 21 O LIG 1 -0.054 -5.824 -2.212 0.00 0.00 -0.380 OA ATOM 22 C LIG 1 0.312 -4.662 -2.957 0.00 0.00 +0.162 C ATOM 23 C LIG 1 0.200 -3.378 -2.140 0.00 0.00 +0.055 C ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 -1.391 0.570 0.896 0.00 0.00 +0.268 C ATOM 25 N LIG 1 -1.967 1.150 -0.245 0.00 0.00 -0.283 N ATOM 26 C LIG 1 -1.734 0.643 -1.595 0.00 0.00 +0.133 C ATOM 27 O LIG 1 -1.658 0.977 2.028 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.087 2.089 -0.022 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 -3.027 3.265 -0.923 0.00 0.00 +0.085 C ATOM 30 N LIG 1 -3.009 4.172 -1.649 0.00 0.00 -0.195 NA ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -4.438 1.356 -0.157 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 -5.617 2.209 0.332 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 N LIG 1 -6.892 1.458 0.419 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 -7.816 2.233 1.268 0.00 0.00 +0.105 C BRANCH 33 35 ATOM 35 C LIG 1 -7.504 1.318 -0.928 0.00 0.00 +0.108 C ATOM 36 C LIG 1 -6.939 0.104 -1.691 0.00 0.00 +0.181 C ATOM 37 O LIG 1 -8.283 -0.370 -1.981 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -8.782 0.449 -0.886 0.00 0.00 +0.181 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 39 ATOM 39 N LIG 1 3.963 -0.034 1.409 0.00 0.00 -0.299 N ATOM 40 H LIG 1 3.882 -0.537 0.536 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 4.802 1.054 1.507 0.00 0.00 +0.245 C ATOM 42 O LIG 1 4.851 1.792 2.482 0.00 0.00 -0.270 OA BRANCH 41 43 ATOM 43 C LIG 1 5.637 1.341 0.313 0.00 0.00 +0.037 A ATOM 44 C LIG 1 5.905 2.680 -0.002 0.00 0.00 +0.025 A ATOM 45 C LIG 1 6.682 3.006 -1.125 0.00 0.00 +0.056 A ATOM 46 C LIG 1 7.180 1.967 -1.928 0.00 0.00 +0.012 A ATOM 47 C LIG 1 6.928 0.632 -1.605 0.00 0.00 +0.001 A ATOM 48 C LIG 1 6.160 0.316 -0.484 0.00 0.00 +0.013 A BRANCH 45 49 ATOM 49 C LIG 1 6.940 4.449 -1.482 0.00 0.00 +0.417 C ATOM 50 F LIG 1 7.066 5.258 -0.396 0.00 0.00 -0.166 F ATOM 51 F LIG 1 8.078 4.623 -2.211 0.00 0.00 -0.166 F ATOM 52 F LIG 1 5.933 4.977 -2.232 0.00 0.00 -0.166 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 7 39 BRANCH 1 54 ATOM 53 C LIG 1 3.643 -4.533 0.903 0.00 0.00 +0.025 C ATOM 54 C LIG 1 2.481 -4.114 1.793 0.00 0.00 +0.112 C ENDBRANCH 1 54 TORSDOF 13