REMARK Name = BDB052714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.205 -0.086 1.598 0.00 0.00 +0.135 A ATOM 2 C LIG 1 0.160 0.076 0.735 0.00 0.00 +0.079 A ATOM 3 C LIG 1 -0.882 -0.022 1.663 0.00 0.00 +0.102 A ATOM 4 C LIG 1 -2.085 0.123 0.929 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -1.883 0.315 -0.459 0.00 0.00 +0.077 A ATOM 6 N LIG 1 -0.633 -0.218 2.947 0.00 0.00 -0.172 NA ATOM 7 S LIG 1 -0.169 0.330 -0.961 0.00 0.00 -0.079 S ATOM 8 N LIG 1 0.750 -0.259 2.909 0.00 0.00 -0.262 N ATOM 9 H LIG 1 1.303 -0.393 3.753 0.00 0.00 +0.190 HD ENDROOT BRANCH 1 12 ATOM 10 O LIG 1 3.357 -0.332 3.384 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 3.547 -0.229 2.174 0.00 0.00 +0.249 C ATOM 12 N LIG 1 2.541 -0.084 1.234 0.00 0.00 -0.266 N ATOM 13 H LIG 1 2.760 0.087 0.259 0.00 0.00 +0.157 HD BRANCH 11 14 ATOM 14 C LIG 1 4.939 -0.225 1.643 0.00 0.00 +0.037 A ATOM 15 C LIG 1 5.964 0.244 2.464 0.00 0.00 +0.015 A ATOM 16 C LIG 1 7.287 0.264 2.000 0.00 0.00 +0.024 A ATOM 17 C LIG 1 7.635 -0.185 0.716 0.00 0.00 +0.030 A ATOM 18 C LIG 1 6.583 -0.667 -0.081 0.00 0.00 +0.024 A ATOM 19 C LIG 1 5.254 -0.695 0.368 0.00 0.00 +0.015 A BRANCH 17 20 ATOM 20 N LIG 1 8.940 -0.161 0.263 0.00 0.00 -0.326 N ATOM 21 C LIG 1 10.087 -0.067 1.182 0.00 0.00 +0.133 C ATOM 22 C LIG 1 11.333 -0.700 0.539 0.00 0.00 +0.178 C ATOM 23 O LIG 1 11.724 -0.095 -0.701 0.00 0.00 -0.377 OA ATOM 24 C LIG 1 10.625 0.475 -1.425 0.00 0.00 +0.178 C ATOM 25 C LIG 1 9.276 -0.220 -1.169 0.00 0.00 +0.133 C ENDBRANCH 17 20 ENDBRANCH 11 14 ENDBRANCH 1 12 BRANCH 5 26 ATOM 26 C LIG 1 -2.874 0.494 -1.522 0.00 0.00 +0.251 C ATOM 27 N LIG 1 -4.178 0.569 -1.095 0.00 0.00 -0.303 N ATOM 28 H LIG 1 -4.423 0.578 -0.114 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -2.591 0.581 -2.715 0.00 0.00 -0.270 OA BRANCH 27 30 ATOM 30 C LIG 1 -5.314 0.735 -1.993 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -5.902 -0.587 -2.478 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -5.552 -1.829 -1.923 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -6.122 -3.013 -2.396 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.046 -2.978 -3.437 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.398 -1.759 -4.009 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.829 -0.575 -3.536 0.00 0.00 +0.005 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -6.367 1.656 -1.299 0.00 0.00 +0.111 C BRANCH 37 38 ATOM 38 N LIG 1 -6.551 1.406 0.151 0.00 0.00 -0.300 NA ATOM 39 C LIG 1 -7.335 0.197 0.434 0.00 0.00 +0.084 C ATOM 40 C LIG 1 -7.847 0.408 1.854 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -7.686 1.897 2.126 0.00 0.00 +0.017 C ATOM 42 C LIG 1 -7.313 2.492 0.780 0.00 0.00 +0.084 C ENDBRANCH 37 38 ENDBRANCH 30 37 ENDBRANCH 27 30 ENDBRANCH 5 26 TORSDOF 8