REMARK Name = BDB037629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.632 1.714 0.643 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.515 0.953 0.342 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.452 -0.327 -0.195 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.783 -0.764 -0.406 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.629 0.194 -0.009 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.844 -1.030 -0.449 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.861 0.064 -0.826 0.00 0.00 +0.168 C ATOM 8 N LIG 1 -1.866 1.184 0.519 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.883 1.161 0.266 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.953 1.556 0.742 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.228 -2.051 -0.987 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.532 -2.489 -0.767 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.981 -3.767 -1.256 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.438 -3.923 -0.931 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.886 -2.663 -0.243 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.980 -3.901 -2.365 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.593 -1.855 0.053 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.444 -2.743 -1.642 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.279 -1.910 1.497 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.043 -1.952 2.635 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.633 2.226 1.195 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -2.503 3.621 0.579 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -2.722 4.706 1.622 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -3.754 4.298 2.510 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -3.346 3.257 3.396 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -2.521 2.164 2.721 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.215 -0.454 -1.042 0.00 0.00 -0.298 N ATOM 28 H LIG 1 3.691 -0.770 -0.208 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.021 0.098 -2.025 0.00 0.00 +0.265 C ATOM 30 O LIG 1 3.574 0.861 -2.879 0.00 0.00 -0.268 OA BRANCH 29 31 ATOM 31 C LIG 1 5.444 -0.303 -1.962 0.00 0.00 +0.147 A ATOM 32 N LIG 1 6.377 0.295 -2.730 0.00 0.00 -0.162 NA ATOM 33 N LIG 1 7.538 -0.318 -2.413 0.00 0.00 -0.211 N ATOM 34 C LIG 1 7.385 -1.296 -1.470 0.00 0.00 +0.115 A ATOM 35 C LIG 1 6.046 -1.316 -1.159 0.00 0.00 +0.054 A BRANCH 33 36 ATOM 36 C LIG 1 8.790 0.072 -3.053 0.00 0.00 +0.464 C ATOM 37 F LIG 1 9.361 -0.985 -3.695 0.00 0.00 -0.183 F ATOM 38 F LIG 1 9.698 0.497 -2.131 0.00 0.00 -0.183 F ENDBRANCH 33 36 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 39 ATOM 39 C LIG 1 1.299 -1.851 0.751 0.00 0.00 -0.001 C ATOM 40 C LIG 1 2.194 -3.054 0.574 0.00 0.00 +0.004 C ATOM 41 C LIG 1 0.760 -3.243 0.976 0.00 0.00 +0.004 C ENDBRANCH 6 39 BRANCH 1 43 ATOM 42 C LIG 1 1.220 4.126 0.554 0.00 0.00 +0.025 C ATOM 43 C LIG 1 0.722 2.955 1.396 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 8