REMARK Name = BDB049683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.621 2.957 1.882 0.00 0.00 +0.116 A ATOM 2 C LIG 1 -0.508 2.499 1.199 0.00 0.00 +0.140 A ATOM 3 N LIG 1 -1.697 3.123 1.315 0.00 0.00 -0.220 NA ATOM 4 C LIG 1 -1.738 4.218 2.083 0.00 0.00 +0.225 A ATOM 5 N LIG 1 -0.709 4.745 2.749 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 0.472 4.120 2.636 0.00 0.00 +0.133 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 1.938 0.910 1.720 0.00 0.00 -0.311 N ATOM 8 H LIG 1 1.053 0.411 1.673 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 1.940 2.286 1.809 0.00 0.00 +0.251 C ATOM 10 O LIG 1 2.970 2.952 1.841 0.00 0.00 -0.270 OA BRANCH 7 11 ATOM 11 C LIG 1 3.166 0.139 1.628 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 C LIG 1 3.727 0.128 0.205 0.00 0.00 +0.054 C BRANCH 12 16 ATOM 13 C LIG 1 7.257 -2.353 -0.068 0.00 0.00 +0.120 A ATOM 14 C LIG 1 7.354 -1.020 0.339 0.00 0.00 +0.046 A ATOM 15 C LIG 1 6.216 -0.214 0.422 0.00 0.00 +0.007 A ATOM 16 C LIG 1 4.958 -0.734 0.096 0.00 0.00 -0.046 A ATOM 17 C LIG 1 4.862 -2.071 -0.305 0.00 0.00 +0.007 A ATOM 18 C LIG 1 6.004 -2.876 -0.389 0.00 0.00 +0.046 A BRANCH 13 20 ATOM 19 C LIG 1 8.405 -4.377 -0.550 0.00 0.00 +0.277 C ATOM 20 O LIG 1 8.446 -3.027 -0.105 0.00 0.00 -0.495 OA ENDBRANCH 13 20 ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 6 21 ATOM 21 N LIG 1 1.519 4.675 3.395 0.00 0.00 -0.342 N ATOM 22 H LIG 1 2.354 4.726 2.803 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 1.772 4.038 4.146 0.00 0.00 +0.144 HD ENDBRANCH 6 21 BRANCH 2 24 ATOM 24 N LIG 1 -0.411 1.367 0.344 0.00 0.00 -0.299 N ATOM 25 H LIG 1 0.341 1.525 -0.325 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 -1.451 0.590 -0.215 0.00 0.00 +0.034 A ATOM 27 C LIG 1 -1.194 -0.151 -1.380 0.00 0.00 +0.047 A ATOM 28 C LIG 1 -2.170 -0.989 -1.929 0.00 0.00 +0.084 A ATOM 29 CL LIG 1 -1.790 -1.869 -3.365 0.00 0.00 -0.080 Cl ATOM 30 C LIG 1 -3.416 -1.103 -1.314 0.00 0.00 +0.139 A ATOM 31 C LIG 1 -3.669 -0.420 -0.127 0.00 0.00 +0.049 A ATOM 32 C LIG 1 -2.689 0.416 0.418 0.00 0.00 +0.027 A BRANCH 30 33 ATOM 33 O LIG 1 -4.386 -1.939 -1.800 0.00 0.00 -0.486 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.229 -1.264 -2.746 0.00 0.00 +0.264 C BRANCH 34 35 ATOM 35 C LIG 1 -6.522 -0.841 -2.090 0.00 0.00 -0.010 A ATOM 36 C LIG 1 -6.887 0.512 -2.034 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -8.081 0.896 -1.423 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -8.921 -0.065 -0.863 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -8.569 -1.412 -0.913 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.375 -1.799 -1.522 0.00 0.00 +0.007 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 24 26 ENDBRANCH 2 24 TORSDOF 11