REMARK Name = BDB025400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.823 1.194 1.147 0.00 0.00 +0.257 C ATOM 2 N LIG 1 0.532 1.071 0.768 0.00 0.00 -0.185 N ATOM 3 C LIG 1 1.501 2.083 0.724 0.00 0.00 +0.126 A ATOM 4 C LIG 1 2.642 1.506 0.229 0.00 0.00 +0.018 A ATOM 5 C LIG 1 3.994 2.046 -0.057 0.00 0.00 +0.057 C ATOM 6 C LIG 1 5.021 0.897 -0.069 0.00 0.00 +0.114 C ATOM 7 N LIG 1 4.547 -0.217 -0.946 0.00 0.00 -0.175 NA ATOM 8 C LIG 1 3.276 -0.877 -0.509 0.00 0.00 +0.166 C ATOM 9 C LIG 1 2.312 0.152 0.009 0.00 0.00 +0.084 A ATOM 10 N LIG 1 1.055 -0.130 0.360 0.00 0.00 -0.166 NA ATOM 11 O LIG 1 -1.259 2.302 1.455 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 C LIG 1 -4.877 -0.556 -0.896 0.00 0.00 +0.141 A ATOM 13 C LIG 1 -3.962 -0.538 0.183 0.00 0.00 +0.073 A ATOM 14 N LIG 1 -4.431 -0.823 1.484 0.00 0.00 -0.341 N ATOM 15 H LIG 1 -5.266 -1.406 1.424 0.00 0.00 +0.146 HD ATOM 16 C LIG 1 -3.424 -1.268 2.425 0.00 0.00 +0.103 C ATOM 17 C LIG 1 -2.323 -0.226 2.491 0.00 0.00 +0.036 C ATOM 18 C LIG 1 -1.635 -0.094 1.120 0.00 0.00 +0.113 C ATOM 19 C LIG 1 -2.631 -0.126 -0.033 0.00 0.00 -0.011 A ATOM 20 C LIG 1 -2.214 0.169 -1.342 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -3.115 0.120 -2.405 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -4.445 -0.233 -2.184 0.00 0.00 +0.047 A BRANCH 12 24 ATOM 23 C LIG 1 -7.158 -0.724 -1.559 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -6.156 -0.951 -0.577 0.00 0.00 -0.493 OA ENDBRANCH 12 24 ENDBRANCH 1 18 BRANCH 7 25 ATOM 25 S LIG 1 5.714 -1.240 -1.603 0.00 0.00 +0.029 S ATOM 26 O LIG 1 6.780 -0.415 -2.130 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 5.038 -2.213 -2.433 0.00 0.00 -0.158 OA ATOM 28 C LIG 1 6.351 -2.093 -0.172 0.00 0.00 +0.215 C ENDBRANCH 7 25 BRANCH 3 29 ATOM 29 N LIG 1 1.273 3.357 1.116 0.00 0.00 -0.343 N ATOM 30 H LIG 1 0.305 3.654 1.293 0.00 0.00 +0.144 HD ATOM 31 H LIG 1 1.864 4.118 0.792 0.00 0.00 +0.144 HD ENDBRANCH 3 29 TORSDOF 4