REMARK Name = BDB046804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.192 -0.570 0.302 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -1.412 0.146 0.228 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -2.257 0.006 -0.876 0.00 0.00 +0.056 A ATOM 4 C LIG 1 -1.855 -0.868 -1.864 0.00 0.00 +0.072 A ATOM 5 N LIG 1 -2.489 -1.225 -3.060 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -1.696 -2.177 -3.737 0.00 0.00 +0.330 A ATOM 7 N LIG 1 -0.557 -2.384 -2.926 0.00 0.00 -0.295 N ATOM 8 C LIG 1 0.527 -3.273 -3.226 0.00 0.00 +0.154 C ATOM 9 O LIG 1 -1.944 -2.714 -4.804 0.00 0.00 -0.246 OA ATOM 10 C LIG 1 -3.765 -0.737 -3.500 0.00 0.00 +0.154 C ATOM 11 C LIG 1 -0.657 -1.585 -1.781 0.00 0.00 +0.073 A ATOM 12 C LIG 1 0.197 -1.460 -0.707 0.00 0.00 +0.076 A ENDROOT BRANCH 2 13 ATOM 13 N LIG 1 -1.823 0.961 1.330 0.00 0.00 -0.213 N ATOM 14 H LIG 1 -1.064 1.421 1.839 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 -2.872 0.241 2.455 0.00 0.00 +0.073 S ATOM 16 O LIG 1 -2.800 1.049 3.654 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -2.638 -1.186 2.495 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 -4.461 0.535 1.719 0.00 0.00 +0.112 A ATOM 19 C LIG 1 -5.124 -0.508 1.064 0.00 0.00 +0.078 A ATOM 20 C LIG 1 -6.357 -0.268 0.453 0.00 0.00 +0.163 A ATOM 21 C LIG 1 -6.932 1.022 0.518 0.00 0.00 +0.162 A ATOM 22 C LIG 1 -6.266 2.047 1.203 0.00 0.00 +0.051 A ATOM 23 C LIG 1 -5.032 1.805 1.807 0.00 0.00 +0.032 A BRANCH 20 24 ATOM 24 O LIG 1 -7.068 -1.213 -0.246 0.00 0.00 -0.491 OA ATOM 25 C LIG 1 -6.630 -2.563 -0.159 0.00 0.00 +0.277 C ENDBRANCH 20 24 BRANCH 21 26 ATOM 26 O LIG 1 -8.137 1.174 -0.121 0.00 0.00 -0.491 OA ATOM 27 C LIG 1 -8.805 2.421 0.018 0.00 0.00 +0.277 C ENDBRANCH 21 26 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 2 13 BRANCH 1 28 ATOM 28 O LIG 1 0.579 -0.421 1.436 0.00 0.00 -0.454 OA BRANCH 28 31 ATOM 29 C LIG 1 4.115 0.105 2.114 0.00 0.00 +0.127 A ATOM 30 C LIG 1 2.809 -0.377 2.180 0.00 0.00 +0.092 A ATOM 31 C LIG 1 1.851 0.085 1.276 0.00 0.00 +0.135 A ATOM 32 C LIG 1 2.189 1.051 0.327 0.00 0.00 +0.092 A ATOM 33 C LIG 1 3.495 1.539 0.252 0.00 0.00 +0.127 A ATOM 34 C LIG 1 4.452 1.061 1.147 0.00 0.00 +0.091 A BRANCH 29 35 ATOM 35 O LIG 1 5.150 -0.264 2.929 0.00 0.00 -0.492 OA BRANCH 35 36 ATOM 36 C LIG 1 4.888 -1.275 3.900 0.00 0.00 +0.229 C BRANCH 36 38 ATOM 37 C LIG 1 7.329 -1.970 3.793 0.00 0.00 +0.007 C ATOM 38 C LIG 1 6.166 -1.561 4.686 0.00 0.00 +0.038 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 29 35 BRANCH 33 39 ATOM 39 O LIG 1 3.691 2.466 -0.732 0.00 0.00 -0.492 OA BRANCH 39 40 ATOM 40 C LIG 1 4.995 3.021 -0.921 0.00 0.00 +0.230 C BRANCH 40 41 ATOM 41 C LIG 1 5.873 2.121 -1.793 0.00 0.00 +0.056 C BRANCH 41 42 ATOM 42 C LIG 1 5.324 1.929 -3.208 0.00 0.00 +0.081 C BRANCH 42 43 ATOM 43 N LIG 1 5.414 3.159 -3.989 0.00 0.00 -0.330 NA ATOM 44 H LIG 1 5.019 2.996 -4.915 0.00 0.00 +0.118 HD ATOM 45 H LIG 1 6.393 3.400 -4.140 0.00 0.00 +0.118 HD ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 15