REMARK Name = BDB027213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.158 -0.701 0.744 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.147 -0.290 1.053 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.230 -1.091 0.644 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.007 -2.279 -0.049 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -0.753 -2.707 -0.322 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 0.279 -1.918 0.066 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.100 -3.149 -0.530 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -4.345 -2.627 -0.935 0.00 0.00 +0.033 A ATOM 9 C LIG 1 -5.367 -3.469 -1.386 0.00 0.00 +0.077 A ATOM 10 CL LIG 1 -6.874 -2.784 -1.863 0.00 0.00 -0.081 Cl ATOM 11 C LIG 1 -5.162 -4.843 -1.446 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -6.131 -5.665 -1.874 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -3.943 -5.388 -1.066 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -2.922 -4.545 -0.615 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 3.668 -0.012 0.251 0.00 0.00 +0.056 C ATOM 16 C LIG 1 2.194 0.422 0.021 0.00 0.00 +0.129 C ATOM 17 N LIG 1 1.262 0.085 1.131 0.00 0.00 -0.327 N ATOM 18 C LIG 1 1.864 -0.402 2.380 0.00 0.00 +0.105 C ATOM 19 C LIG 1 3.081 0.443 2.732 0.00 0.00 +0.021 C ATOM 20 C LIG 1 4.156 0.464 1.640 0.00 0.00 +0.027 C BRANCH 15 21 ATOM 21 N LIG 1 3.828 -1.489 0.148 0.00 0.00 -0.322 NA ATOM 22 H LIG 1 3.676 -1.930 1.050 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 4.818 -1.663 -0.062 0.00 0.00 +0.119 HD ENDBRANCH 15 21 BRANCH 15 24 ATOM 24 C LIG 1 4.548 0.619 -0.866 0.00 0.00 +0.182 C BRANCH 24 26 ATOM 25 C LIG 1 6.752 0.755 -1.701 0.00 0.00 +0.194 C ATOM 26 O LIG 1 5.917 0.230 -0.677 0.00 0.00 -0.381 OA ENDBRANCH 24 26 ENDBRANCH 15 24 ENDBRANCH 1 17 BRANCH 2 27 ATOM 27 C LIG 1 -1.432 1.011 1.759 0.00 0.00 +0.161 C BRANCH 27 28 ATOM 28 N LIG 1 -1.528 2.114 0.824 0.00 0.00 -0.310 N ATOM 29 C LIG 1 -2.636 2.479 0.110 0.00 0.00 +0.166 A ATOM 30 C LIG 1 -2.240 3.597 -0.607 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -3.203 4.179 -1.449 0.00 0.00 +0.147 A ATOM 32 N LIG 1 -4.440 3.635 -1.488 0.00 0.00 -0.219 NA ATOM 33 C LIG 1 -4.684 2.541 -0.734 0.00 0.00 +0.225 A ATOM 34 N LIG 1 -0.932 3.933 -0.315 0.00 0.00 -0.231 NA ATOM 35 N LIG 1 -3.845 1.891 0.100 0.00 0.00 -0.216 NA ATOM 36 C LIG 1 -0.539 3.022 0.550 0.00 0.00 +0.202 A BRANCH 31 37 ATOM 37 N LIG 1 -2.954 5.303 -2.227 0.00 0.00 -0.341 N ATOM 38 H LIG 1 -2.165 5.849 -1.901 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 -3.805 5.795 -2.465 0.00 0.00 +0.144 HD ENDBRANCH 31 37 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 8