REMARK Name = BDB036493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.078 -1.977 0.539 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -1.776 -0.765 0.277 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -1.109 0.462 0.398 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.231 0.418 0.773 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.937 -0.740 1.035 0.00 0.00 +0.068 A ATOM 6 C LIG 1 2.238 -0.278 1.365 0.00 0.00 +0.188 A ATOM 7 N LIG 1 2.309 1.055 1.309 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.050 1.489 0.935 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.277 -1.977 0.915 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -1.246 -4.353 0.770 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -1.831 -3.120 0.373 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 -3.150 -0.854 -0.058 0.00 0.00 -0.295 N ATOM 13 H LIG 1 -3.375 -1.787 -0.398 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -4.173 0.021 -0.096 0.00 0.00 +0.145 A ATOM 15 N LIG 1 -5.303 -0.243 -0.759 0.00 0.00 -0.156 NA ATOM 16 N LIG 1 -6.081 0.833 -0.550 0.00 0.00 -0.267 N ATOM 17 C LIG 1 -5.502 1.764 0.262 0.00 0.00 +0.110 A ATOM 18 C LIG 1 -4.265 1.257 0.584 0.00 0.00 +0.065 A BRANCH 16 19 ATOM 19 C LIG 1 -7.406 0.889 -1.160 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -8.509 0.903 -0.103 0.00 0.00 +0.032 C ATOM 21 C LIG 1 -7.533 2.074 -2.117 0.00 0.00 +0.032 C ENDBRANCH 16 19 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 22 ATOM 22 N LIG 1 3.302 -1.109 1.688 0.00 0.00 -0.196 N ATOM 23 H LIG 1 3.228 -2.106 1.516 0.00 0.00 +0.175 HD BRANCH 22 24 ATOM 24 S LIG 1 4.893 -0.593 1.804 0.00 0.00 +0.081 S ATOM 25 O LIG 1 4.950 0.357 2.895 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 5.691 -1.804 1.849 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 5.227 0.183 0.249 0.00 0.00 +0.191 A ATOM 28 C LIG 1 4.901 -0.494 -0.936 0.00 0.00 +0.150 A ATOM 29 C LIG 1 5.097 0.120 -2.178 0.00 0.00 +0.048 A ATOM 30 C LIG 1 5.677 1.384 -2.246 0.00 0.00 +0.007 A ATOM 31 C LIG 1 6.053 2.038 -1.074 0.00 0.00 +0.048 A ATOM 32 C LIG 1 5.815 1.449 0.174 0.00 0.00 +0.150 A BRANCH 28 33 ATOM 33 O LIG 1 4.333 -1.743 -0.899 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 5.242 -2.730 -1.397 0.00 0.00 +0.277 C ENDBRANCH 28 33 BRANCH 32 35 ATOM 35 O LIG 1 6.284 2.093 1.285 0.00 0.00 -0.493 OA ATOM 36 C LIG 1 5.469 3.220 1.615 0.00 0.00 +0.277 C ENDBRANCH 32 35 ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 9