REMARK Name = BDB033373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.353 1.453 -2.229 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.036 1.015 -2.322 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -1.132 1.721 -3.039 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -1.540 2.867 -3.604 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -2.771 3.388 -3.531 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -3.654 2.661 -2.826 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.593 -0.172 -1.707 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.222 -0.548 -1.500 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.572 -0.808 -0.014 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -0.131 -2.164 0.549 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.089 -2.025 1.470 0.00 0.00 +0.085 C ATOM 12 N LIG 1 1.975 -0.950 1.018 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.321 0.368 1.133 0.00 0.00 +0.085 C ATOM 14 C LIG 1 -0.198 0.333 0.935 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -2.039 -0.768 -0.483 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.257 -0.981 1.749 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.340 -0.011 1.218 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.446 -0.057 2.140 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.609 0.577 1.602 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.216 -0.291 0.486 0.00 0.00 +0.103 C ATOM 21 C LIG 1 6.114 -1.095 -0.234 0.00 0.00 +0.025 C ATOM 22 C LIG 1 4.784 -0.347 -0.218 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 7.955 0.503 -0.528 0.00 0.00 -0.174 NA ATOM 24 H LIG 1 8.196 0.002 -1.380 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 9.227 1.477 -0.053 0.00 0.00 +0.097 S ATOM 26 O LIG 1 9.915 1.889 -1.253 0.00 0.00 -0.141 OA ATOM 27 O LIG 1 8.742 2.430 0.912 0.00 0.00 -0.141 OA BRANCH 25 28 ATOM 28 N LIG 1 10.196 0.338 0.740 0.00 0.00 -0.173 NA ATOM 29 C LIG 1 11.133 0.947 1.712 0.00 0.00 +0.132 C ATOM 30 C LIG 1 10.885 -0.630 -0.140 0.00 0.00 +0.132 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -4.329 0.801 -1.531 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -5.791 -1.052 -1.339 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -5.032 -0.203 -2.164 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -5.059 -0.407 -3.550 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -5.823 -1.447 -4.087 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -6.553 -2.283 -3.247 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -7.276 -3.278 -3.775 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -6.543 -2.102 -1.872 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.490 0.089 0.754 0.00 0.00 -0.287 N ATOM 40 C LIG 1 -5.741 -0.914 0.126 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -5.018 -1.714 0.715 0.00 0.00 -0.270 OA BRANCH 39 42 ATOM 42 C LIG 1 -6.368 0.300 2.246 0.00 0.00 +0.128 C ATOM 43 C LIG 1 -4.960 0.418 2.845 0.00 0.00 +0.184 C ATOM 44 O LIG 1 -5.330 -0.468 3.939 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 -6.492 -0.911 3.180 0.00 0.00 +0.184 C ENDBRANCH 39 42 BRANCH 39 47 ATOM 46 C LIG 1 -7.103 2.429 0.133 0.00 0.00 +0.028 C ATOM 47 C LIG 1 -7.463 0.946 0.033 0.00 0.00 +0.071 C ATOM 48 C LIG 1 -8.894 0.677 0.504 0.00 0.00 +0.028 C ENDBRANCH 39 47 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 11