REMARK Name = BDB040877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.428 1.320 0.243 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.002 0.223 -0.412 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.327 -0.595 -1.296 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.174 -1.706 -1.496 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.313 -1.577 -0.808 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -1.920 -2.937 -2.284 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.046 -0.282 -1.787 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.283 1.247 -1.627 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.289 -0.305 -0.320 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.191 1.803 -0.249 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.411 2.709 0.330 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.962 -1.259 -1.064 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.655 -2.224 -1.822 0.00 0.00 +0.007 A ATOM 14 C LIG 1 2.478 -3.170 -1.206 0.00 0.00 +0.038 A ATOM 15 C LIG 1 2.621 -3.157 0.173 0.00 0.00 +0.123 A ATOM 16 F LIG 1 3.417 -4.058 0.764 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.958 -2.216 0.947 0.00 0.00 +0.038 A ATOM 18 C LIG 1 1.135 -1.268 0.332 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.522 0.325 0.012 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.676 1.715 -0.082 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.907 2.304 0.219 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.990 1.512 0.596 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.852 0.127 0.660 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -5.625 -0.469 0.359 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.539 1.765 -2.223 0.00 0.00 -0.299 N ATOM 26 H LIG 1 1.418 1.900 -3.220 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.770 1.169 -2.076 0.00 0.00 +0.245 C ATOM 28 O LIG 1 3.319 0.711 -3.076 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 3.456 1.148 -0.764 0.00 0.00 +0.037 A ATOM 30 C LIG 1 4.342 0.098 -0.487 0.00 0.00 +0.016 A ATOM 31 C LIG 1 5.024 0.042 0.736 0.00 0.00 -0.050 A ATOM 32 C LIG 1 5.969 -1.084 1.032 0.00 0.00 +0.044 C ATOM 33 C LIG 1 4.849 1.079 1.659 0.00 0.00 +0.003 A ATOM 34 C LIG 1 4.006 2.152 1.365 0.00 0.00 +0.001 A ATOM 35 C LIG 1 3.321 2.192 0.150 0.00 0.00 +0.013 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 37 ATOM 36 C LIG 1 -1.068 1.131 2.695 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -1.848 1.796 1.568 0.00 0.00 +0.112 C ENDBRANCH 1 37 TORSDOF 5