REMARK Name = BDB003975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.020 -0.534 0.910 0.00 0.00 -0.291 N ATOM 2 C LIG 1 -1.552 -1.748 1.365 0.00 0.00 +0.070 A ATOM 3 C LIG 1 -2.939 -1.704 1.191 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -3.743 -2.772 1.532 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -3.118 -3.903 2.068 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -1.721 -3.946 2.245 0.00 0.00 +0.002 A ATOM 7 N LIG 1 -3.261 -0.459 0.625 0.00 0.00 -0.280 N ATOM 8 C LIG 1 -0.919 -2.858 1.888 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -2.066 0.258 0.396 0.00 0.00 +0.331 A ATOM 10 O LIG 1 -1.962 1.337 -0.164 0.00 0.00 -0.246 OA ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -4.572 -0.037 0.161 0.00 0.00 +0.178 C ATOM 12 C LIG 1 -4.614 -0.219 -1.369 0.00 0.00 +0.242 C ATOM 13 O LIG 1 -3.972 -1.098 -1.953 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 -5.508 0.506 -2.116 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -5.528 0.014 -3.005 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -6.787 0.707 -1.676 0.00 0.00 +0.219 C ATOM 17 O LIG 1 -7.724 0.031 -2.087 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 -6.970 1.875 -0.738 0.00 0.00 +0.096 C ATOM 19 C LIG 1 -6.410 1.644 0.653 0.00 0.00 +0.012 C ATOM 20 C LIG 1 -4.907 1.375 0.656 0.00 0.00 +0.035 C ENDBRANCH 7 11 BRANCH 1 21 ATOM 21 C LIG 1 0.383 -0.222 0.770 0.00 0.00 +0.145 C BRANCH 21 22 ATOM 22 C LIG 1 0.890 -0.507 -0.651 0.00 0.00 +0.127 C BRANCH 22 26 ATOM 23 N LIG 1 4.493 0.006 -0.682 0.00 0.00 -0.269 N ATOM 24 H LIG 1 4.646 -0.979 -0.838 0.00 0.00 +0.156 HD ATOM 25 C LIG 1 3.186 0.362 -0.431 0.00 0.00 +0.304 C ATOM 26 N LIG 1 2.333 -0.680 -0.749 0.00 0.00 -0.297 N ATOM 27 H LIG 1 2.637 -1.220 -1.545 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 2.790 1.422 0.030 0.00 0.00 -0.253 OA BRANCH 23 35 ATOM 29 C LIG 1 9.401 0.197 -0.800 0.00 0.00 +0.045 C ATOM 30 C LIG 1 8.089 0.911 -0.625 0.00 0.00 -0.030 A ATOM 31 C LIG 1 8.024 2.287 -0.367 0.00 0.00 +0.044 A ATOM 32 CL LIG 1 9.450 3.252 -0.234 0.00 0.00 -0.083 Cl ATOM 33 C LIG 1 6.789 2.917 -0.213 0.00 0.00 +0.022 A ATOM 34 C LIG 1 5.603 2.184 -0.311 0.00 0.00 +0.025 A ATOM 35 C LIG 1 5.642 0.812 -0.560 0.00 0.00 +0.035 A ATOM 36 C LIG 1 6.887 0.187 -0.721 0.00 0.00 +0.028 A ENDBRANCH 23 35 ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 5