REMARK Name = BDB040983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.259 -1.265 1.143 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.903 -0.051 0.875 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.258 1.125 0.546 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.238 2.133 0.668 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.428 1.611 0.986 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.072 3.600 0.530 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.199 1.200 0.275 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.915 0.045 0.999 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.260 0.267 0.825 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.139 -1.300 0.995 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.770 -2.365 0.978 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.342 1.229 -1.243 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.043 0.162 -2.077 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.131 0.240 -3.461 0.00 0.00 +0.038 A ATOM 15 C LIG 1 0.695 1.377 -4.022 0.00 0.00 +0.123 A ATOM 16 F LIG 1 0.862 1.446 -5.349 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.092 2.442 -3.225 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.918 2.368 -1.842 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.384 -0.522 0.453 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.233 -1.654 -0.360 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.355 -2.392 -0.746 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.628 -1.992 -0.341 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.787 -0.847 0.438 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -5.670 -0.105 0.826 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 2.283 -0.207 0.541 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.525 -1.180 0.388 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.287 0.725 0.692 0.00 0.00 +0.251 C ATOM 28 O LIG 1 3.034 1.840 1.145 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.614 0.277 0.289 0.00 0.00 +0.074 A ATOM 30 S LIG 1 5.973 1.253 0.678 0.00 0.00 -0.089 S ATOM 31 C LIG 1 7.069 0.165 -0.053 0.00 0.00 -0.013 A ATOM 32 C LIG 1 8.528 0.466 -0.047 0.00 0.00 +0.051 C ATOM 33 C LIG 1 6.418 -0.921 -0.596 0.00 0.00 +0.011 A ATOM 34 C LIG 1 5.006 -0.856 -0.403 0.00 0.00 +0.021 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 36 ATOM 35 C LIG 1 -1.538 -2.595 3.213 0.00 0.00 +0.025 C ATOM 36 C LIG 1 -1.882 -2.450 1.734 0.00 0.00 +0.112 C ENDBRANCH 1 36 TORSDOF 5