REMARK Name = BDB053505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.825 -3.426 1.252 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.171 -3.568 1.459 0.00 0.00 -0.263 N ATOM 3 H LIG 1 -2.635 -4.192 2.108 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 -2.933 -2.752 0.716 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 -2.057 -2.058 -0.029 0.00 0.00 +0.094 A ATOM 6 C LIG 1 -0.727 -2.470 0.267 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.502 -1.040 -0.988 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.868 -0.893 -1.277 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -4.306 0.087 -2.169 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -3.388 0.932 -2.788 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -2.029 0.795 -2.517 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -1.588 -0.183 -1.620 0.00 0.00 +0.010 A BRANCH 9 13 ATOM 13 N LIG 1 -5.703 0.253 -2.383 0.00 0.00 -0.216 N ATOM 14 H LIG 1 -6.293 -0.572 -2.285 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 -6.459 1.636 -1.770 0.00 0.00 +0.072 S ATOM 16 O LIG 1 -5.880 2.813 -2.382 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -7.883 1.381 -1.833 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 -5.993 1.620 -0.051 0.00 0.00 +0.109 A ATOM 19 C LIG 1 -4.918 2.403 0.385 0.00 0.00 +0.030 A ATOM 20 C LIG 1 -4.553 2.378 1.732 0.00 0.00 +0.022 A ATOM 21 C LIG 1 -5.268 1.586 2.631 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.811 1.553 4.290 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -6.354 0.823 2.198 0.00 0.00 +0.022 A ATOM 24 C LIG 1 -6.725 0.842 0.852 0.00 0.00 +0.030 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 26 ATOM 25 C LIG 1 1.458 -4.152 1.899 0.00 0.00 +0.249 C ATOM 26 N LIG 1 0.081 -4.196 1.953 0.00 0.00 -0.267 N ATOM 27 H LIG 1 -0.258 -4.992 2.482 0.00 0.00 +0.157 HD ATOM 28 O LIG 1 2.116 -5.096 2.335 0.00 0.00 -0.270 OA BRANCH 25 32 ATOM 29 C LIG 1 3.595 -0.726 0.386 0.00 0.00 +0.030 A ATOM 30 C LIG 1 2.663 -0.606 1.433 0.00 0.00 +0.024 A ATOM 31 C LIG 1 1.965 -1.710 1.938 0.00 0.00 +0.015 A ATOM 32 C LIG 1 2.174 -2.971 1.383 0.00 0.00 +0.037 A ATOM 33 C LIG 1 3.115 -3.136 0.370 0.00 0.00 +0.015 A ATOM 34 C LIG 1 3.804 -2.021 -0.123 0.00 0.00 +0.024 A BRANCH 29 39 ATOM 35 C LIG 1 7.144 2.973 -1.584 0.00 0.00 +0.105 C ATOM 36 N LIG 1 5.763 2.757 -1.161 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 5.071 1.771 -2.017 0.00 0.00 +0.103 C ATOM 38 C LIG 1 4.936 0.346 -1.429 0.00 0.00 +0.120 C ATOM 39 N LIG 1 4.268 0.373 -0.117 0.00 0.00 -0.327 N ATOM 40 C LIG 1 4.421 1.613 0.665 0.00 0.00 +0.120 C ATOM 41 C LIG 1 5.712 2.364 0.263 0.00 0.00 +0.103 C ENDBRANCH 29 39 ENDBRANCH 25 32 ENDBRANCH 1 26 TORSDOF 7