REMARK Name = BDB052799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.990 -1.003 2.056 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.051 -0.823 0.832 0.00 0.00 +0.035 C ATOM 3 C LIG 1 1.161 -1.789 0.834 0.00 0.00 +0.024 C ATOM 4 C LIG 1 1.460 -2.425 2.188 0.00 0.00 +0.081 C ATOM 5 N LIG 1 1.190 -1.493 3.278 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 1.675 -0.616 3.089 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -0.254 -1.267 3.383 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.431 0.605 0.588 0.00 0.00 -0.025 A ATOM 9 C LIG 1 0.764 0.989 -0.715 0.00 0.00 +0.118 A ATOM 10 N LIG 1 1.273 2.193 -1.061 0.00 0.00 -0.221 NA ATOM 11 C LIG 1 1.458 3.077 -0.066 0.00 0.00 +0.215 A ATOM 12 C LIG 1 1.135 2.818 1.256 0.00 0.00 +0.067 A ATOM 13 C LIG 1 0.617 1.566 1.585 0.00 0.00 +0.010 A BRANCH 11 14 ATOM 14 O LIG 1 2.048 4.297 -0.328 0.00 0.00 -0.468 OA BRANCH 14 15 ATOM 15 C LIG 1 2.479 4.463 -1.686 0.00 0.00 +0.307 C BRANCH 15 16 ATOM 16 C LIG 1 3.796 3.808 -1.887 0.00 0.00 +0.175 A ATOM 17 O LIG 1 4.240 3.743 -3.171 0.00 0.00 -0.356 OA ATOM 18 N LIG 1 5.451 3.077 -3.211 0.00 0.00 -0.078 NA ATOM 19 C LIG 1 5.731 2.743 -1.942 0.00 0.00 +0.118 A ATOM 20 C LIG 1 4.721 3.209 -1.067 0.00 0.00 +0.079 A BRANCH 19 21 ATOM 21 C LIG 1 6.923 1.988 -1.604 0.00 0.00 +0.060 A ATOM 22 C LIG 1 6.866 0.676 -1.112 0.00 0.00 +0.088 A ATOM 23 CL LIG 1 5.367 -0.155 -0.864 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 8.053 -0.003 -0.813 0.00 0.00 +0.142 A ATOM 25 F LIG 1 8.022 -1.259 -0.348 0.00 0.00 -0.204 F ATOM 26 C LIG 1 9.295 0.602 -0.989 0.00 0.00 +0.042 A ATOM 27 C LIG 1 9.358 1.905 -1.471 0.00 0.00 +0.042 A ATOM 28 C LIG 1 8.179 2.586 -1.774 0.00 0.00 +0.134 A ATOM 29 F LIG 1 8.279 3.851 -2.209 0.00 0.00 -0.205 F ENDBRANCH 19 21 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 31 ATOM 30 N LIG 1 -3.253 -2.089 2.313 0.00 0.00 -0.294 N ATOM 31 C LIG 1 -1.958 -2.165 1.788 0.00 0.00 +0.221 C ATOM 32 O LIG 1 -1.583 -3.145 1.136 0.00 0.00 -0.275 OA BRANCH 30 33 ATOM 33 C LIG 1 -3.783 -0.923 2.983 0.00 0.00 +0.077 C ATOM 34 C LIG 1 -4.731 -1.029 4.156 0.00 0.00 +0.024 C ATOM 35 C LIG 1 -3.341 -0.529 4.370 0.00 0.00 +0.024 C ENDBRANCH 30 33 BRANCH 30 36 ATOM 36 C LIG 1 -4.228 -3.098 1.861 0.00 0.00 +0.144 C BRANCH 36 42 ATOM 37 C LIG 1 -4.899 -2.155 -1.759 0.00 0.00 +0.042 A ATOM 38 N LIG 1 -6.168 -1.691 -1.752 0.00 0.00 -0.258 NA ATOM 39 C LIG 1 -6.836 -1.745 -0.573 0.00 0.00 +0.131 A ATOM 40 C LIG 1 -6.293 -2.210 0.620 0.00 0.00 +0.064 A ATOM 41 CL LIG 1 -7.285 -2.204 2.028 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -4.969 -2.656 0.618 0.00 0.00 -0.009 A ATOM 43 C LIG 1 -4.284 -2.650 -0.611 0.00 0.00 +0.030 A BRANCH 37 44 ATOM 44 C LIG 1 -4.139 -2.067 -3.058 0.00 0.00 +0.057 C BRANCH 44 45 ATOM 45 C LIG 1 -2.951 -1.101 -3.001 0.00 0.00 +0.034 C BRANCH 45 46 ATOM 46 C LIG 1 -3.362 0.342 -2.707 0.00 0.00 +0.160 C BRANCH 46 48 ATOM 47 C LIG 1 -1.633 1.619 -3.739 0.00 0.00 +0.193 C ATOM 48 O LIG 1 -2.208 1.164 -2.520 0.00 0.00 -0.383 OA ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 36 42 ENDBRANCH 30 36 ENDBRANCH 1 31 TORSDOF 13