REMARK Name = BDB039503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.689 0.832 -0.074 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.330 0.161 1.087 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.042 -0.202 2.002 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.882 -0.064 1.015 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.432 0.397 -0.218 0.00 0.00 -0.017 A ATOM 6 C LIG 1 1.090 0.299 -0.556 0.00 0.00 +0.016 A ATOM 7 C LIG 1 0.181 -0.266 0.366 0.00 0.00 +0.001 A ATOM 8 C LIG 1 0.687 -0.733 1.610 0.00 0.00 +0.011 A ATOM 9 C LIG 1 2.041 -0.635 1.946 0.00 0.00 +0.014 A ATOM 10 C LIG 1 3.579 0.922 -1.013 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 10.157 0.484 -0.661 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 8.945 0.635 -0.535 0.00 0.00 +0.219 C ATOM 13 N LIG 1 8.066 -0.332 -0.956 0.00 0.00 -0.255 N ATOM 14 H LIG 1 8.480 -1.171 -1.338 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 6.694 -0.249 -1.036 0.00 0.00 +0.240 C ATOM 16 O LIG 1 6.052 -1.131 -1.604 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 6.066 1.049 -0.505 0.00 0.00 +0.163 C ATOM 18 C LIG 1 6.955 1.677 0.567 0.00 0.00 +0.041 C ATOM 19 C LIG 1 8.343 1.915 -0.006 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 C LIG 1 -1.263 -0.393 0.056 0.00 0.00 +0.074 A ATOM 21 N LIG 1 -1.853 -1.510 0.543 0.00 0.00 -0.229 NA ATOM 22 C LIG 1 -3.164 -1.622 0.258 0.00 0.00 +0.142 A ATOM 23 C LIG 1 -3.947 -0.724 -0.464 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -5.265 -1.265 -0.501 0.00 0.00 +0.029 A ATOM 25 C LIG 1 -5.252 -2.461 0.184 0.00 0.00 +0.089 A ATOM 26 C LIG 1 -3.326 0.440 -0.960 0.00 0.00 -0.021 A ATOM 27 N LIG 1 -3.973 -2.663 0.637 0.00 0.00 -0.324 N ATOM 28 C LIG 1 -1.952 0.577 -0.676 0.00 0.00 +0.034 A BRANCH 27 29 ATOM 29 C LIG 1 -3.491 -3.817 1.422 0.00 0.00 +0.140 C ATOM 30 C LIG 1 -3.921 -5.171 0.860 0.00 0.00 +0.187 C ATOM 31 O LIG 1 -4.878 -5.359 1.933 0.00 0.00 -0.376 OA ATOM 32 C LIG 1 -4.383 -4.175 2.608 0.00 0.00 +0.187 C ENDBRANCH 27 29 BRANCH 26 33 ATOM 33 C LIG 1 -4.043 1.506 -1.760 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 N LIG 1 -3.962 2.831 -1.116 0.00 0.00 -0.293 NA ATOM 35 C LIG 1 -4.739 3.821 -1.897 0.00 0.00 +0.123 C ATOM 36 C LIG 1 -5.952 3.610 -0.972 0.00 0.00 +0.194 C ATOM 37 F LIG 1 -6.932 2.808 -1.457 0.00 0.00 -0.243 F ATOM 38 C LIG 1 -4.948 2.942 -0.014 0.00 0.00 +0.123 C ENDBRANCH 33 34 ENDBRANCH 26 33 ENDBRANCH 7 20 TORSDOF 5