REMARK Name = BDB037579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.002 -2.379 -0.270 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.871 -1.316 -0.012 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.489 0.012 -0.003 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.671 0.772 0.192 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.728 -0.051 0.302 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.927 0.439 -0.228 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.824 -0.714 0.291 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.219 -1.304 0.260 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.380 -2.080 -0.295 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.231 -2.887 -0.691 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.778 2.240 0.326 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.933 2.899 -0.114 0.00 0.00 -0.276 N ATOM 13 C LIG 1 -3.189 4.233 0.461 0.00 0.00 +0.205 C ATOM 14 C LIG 1 -4.054 5.095 -0.476 0.00 0.00 +0.197 C ATOM 15 O LIG 1 -5.227 4.403 -0.934 0.00 0.00 -0.375 OA ATOM 16 C LIG 1 -4.866 3.213 -1.643 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -4.083 2.246 -0.751 0.00 0.00 +0.137 C ATOM 18 O LIG 1 -0.853 2.887 0.819 0.00 0.00 -0.268 OA BRANCH 13 19 ATOM 19 C LIG 1 -3.831 4.133 1.795 0.00 0.00 +0.087 C ATOM 20 N LIG 1 -4.335 4.057 2.838 0.00 0.00 -0.195 NA ENDBRANCH 13 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.132 -2.395 0.577 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -3.807 -2.228 1.951 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.130 -2.982 2.015 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -5.068 -4.132 1.177 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.061 -3.795 -0.211 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.179 -2.590 -0.521 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.253 -0.543 0.021 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.706 -1.334 -0.429 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.010 0.374 0.709 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.534 1.154 1.525 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.475 0.368 0.440 0.00 0.00 +0.037 A ATOM 32 C LIG 1 6.332 0.890 1.419 0.00 0.00 +0.025 A ATOM 33 C LIG 1 7.722 0.913 1.219 0.00 0.00 +0.056 A ATOM 34 C LIG 1 8.239 0.425 0.009 0.00 0.00 +0.012 A ATOM 35 C LIG 1 7.389 -0.082 -0.974 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.009 -0.109 -0.763 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 8.635 1.492 2.272 0.00 0.00 +0.417 C ATOM 38 F LIG 1 8.763 2.842 2.160 0.00 0.00 -0.166 F ATOM 39 F LIG 1 9.901 0.991 2.213 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.203 1.257 3.541 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 1.199 0.756 -1.694 0.00 0.00 -0.001 C ATOM 42 C LIG 1 0.805 2.093 -2.276 0.00 0.00 +0.004 C ATOM 43 C LIG 1 2.256 1.761 -2.082 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 -0.195 -4.748 0.425 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.380 -3.725 -0.687 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8