REMARK Name = BDB040830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 2.530 -2.430 0.838 0.00 0.00 -0.125 S ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.612 -1.955 -0.490 0.00 0.00 +0.016 A ATOM 3 C LIG 1 4.885 -1.465 -0.237 0.00 0.00 -0.004 A ATOM 4 C LIG 1 5.577 -1.209 1.061 0.00 0.00 +0.145 C ATOM 5 N LIG 1 6.896 -0.753 0.640 0.00 0.00 -0.282 N ATOM 6 C LIG 1 6.978 -0.596 -0.730 0.00 0.00 +0.248 C ATOM 7 O LIG 1 7.876 -0.107 -1.384 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 5.721 -1.096 -1.293 0.00 0.00 +0.045 A ATOM 9 C LIG 1 5.351 -1.197 -2.618 0.00 0.00 +0.051 A ATOM 10 C LIG 1 4.084 -1.705 -2.869 0.00 0.00 +0.125 A ATOM 11 F LIG 1 3.671 -1.836 -4.136 0.00 0.00 -0.205 F ATOM 12 C LIG 1 3.221 -2.085 -1.830 0.00 0.00 +0.053 A BRANCH 5 13 ATOM 13 C LIG 1 7.854 -0.233 1.611 0.00 0.00 +0.163 C ATOM 14 C LIG 1 7.823 1.296 1.612 0.00 0.00 +0.240 C ATOM 15 O LIG 1 6.796 1.932 1.856 0.00 0.00 -0.273 OA ATOM 16 N LIG 1 8.984 1.946 1.282 0.00 0.00 -0.255 N ATOM 17 H LIG 1 8.938 2.955 1.278 0.00 0.00 +0.158 HD ATOM 18 C LIG 1 10.134 1.416 0.757 0.00 0.00 +0.219 C ATOM 19 O LIG 1 11.057 2.151 0.413 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 10.198 -0.081 0.592 0.00 0.00 +0.098 C ATOM 21 C LIG 1 9.261 -0.819 1.530 0.00 0.00 +0.041 C ENDBRANCH 5 13 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 C LIG 1 1.170 -1.228 0.608 0.00 0.00 +0.074 C BRANCH 22 23 ATOM 23 C LIG 1 1.599 0.187 0.997 0.00 0.00 +0.011 C BRANCH 23 24 ATOM 24 C LIG 1 0.440 1.190 0.970 0.00 0.00 +0.001 C BRANCH 24 25 ATOM 25 C LIG 1 -0.121 1.426 -0.435 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 -1.133 2.575 -0.499 0.00 0.00 +0.001 C BRANCH 26 27 ATOM 27 C LIG 1 -2.373 2.422 0.390 0.00 0.00 +0.015 C BRANCH 27 28 ATOM 28 C LIG 1 -3.196 1.169 0.073 0.00 0.00 +0.081 C BRANCH 28 29 ATOM 29 N LIG 1 -4.407 1.166 0.894 0.00 0.00 -0.313 NA ATOM 30 H LIG 1 -4.131 1.208 1.875 0.00 0.00 +0.122 HD BRANCH 29 34 ATOM 31 C LIG 1 -6.769 -2.470 -0.036 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -7.347 -1.040 -0.045 0.00 0.00 -0.025 C ATOM 33 C LIG 1 -6.348 0.097 -0.447 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -5.250 -0.012 0.673 0.00 0.00 +0.060 C ATOM 35 C LIG 1 -6.111 -0.327 1.928 0.00 0.00 +0.023 C ATOM 36 C LIG 1 -5.821 0.033 -1.869 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -7.187 1.382 -0.182 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -8.000 1.016 1.070 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -7.545 -0.430 1.364 0.00 0.00 -0.003 C ATOM 40 C LIG 1 -8.645 -1.115 -0.878 0.00 0.00 +0.012 C ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 11