REMARK Name = BDB050301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.609 0.515 -1.014 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -5.284 0.521 1.675 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -4.673 1.712 2.058 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -3.415 2.058 1.542 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -2.782 1.173 0.637 0.00 0.00 +0.085 A ATOM 6 C LIG 1 -1.521 1.551 0.140 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -0.922 2.765 0.515 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -1.560 3.619 1.406 0.00 0.00 +0.002 A ATOM 9 N LIG 1 -3.382 0.010 0.281 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 -2.802 3.265 1.920 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -4.593 -0.298 0.804 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 -6.964 0.628 3.303 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -6.610 0.161 2.227 0.00 0.00 +0.246 C ATOM 14 N LIG 1 -7.399 -0.673 1.457 0.00 0.00 -0.311 N ATOM 15 H LIG 1 -7.186 -0.745 0.470 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 -8.773 -0.947 1.850 0.00 0.00 +0.109 C BRANCH 16 17 ATOM 17 C LIG 1 -9.296 -2.236 1.216 0.00 0.00 +0.061 C BRANCH 17 18 ATOM 18 C LIG 1 -10.721 -2.505 1.597 0.00 0.00 -0.009 A ATOM 19 S LIG 1 -12.001 -1.940 0.607 0.00 0.00 -0.102 S ATOM 20 C LIG 1 -13.183 -2.600 1.651 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -12.619 -3.241 2.731 0.00 0.00 +0.008 A ATOM 22 C LIG 1 -11.196 -3.187 2.699 0.00 0.00 +0.011 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 23 ATOM 23 S LIG 1 0.179 -0.919 0.237 0.00 0.00 -0.050 S BRANCH 23 24 ATOM 24 C LIG 1 1.585 -0.055 0.951 0.00 0.00 +0.045 A ATOM 25 C LIG 1 2.791 0.108 0.244 0.00 0.00 +0.085 A ATOM 26 C LIG 1 3.836 0.806 0.896 0.00 0.00 +0.002 A ATOM 27 C LIG 1 5.052 0.987 0.219 0.00 0.00 +0.024 A ATOM 28 C LIG 1 5.222 0.479 -1.066 0.00 0.00 +0.055 A ATOM 29 C LIG 1 4.148 -0.171 -1.640 0.00 0.00 +0.124 A ATOM 30 C LIG 1 3.667 1.309 2.197 0.00 0.00 +0.010 A ATOM 31 C LIG 1 2.468 1.126 2.876 0.00 0.00 +0.002 A ATOM 32 N LIG 1 2.965 -0.371 -1.012 0.00 0.00 -0.253 NA ATOM 33 C LIG 1 1.430 0.442 2.257 0.00 0.00 +0.018 A BRANCH 28 34 ATOM 34 C LIG 1 6.508 0.679 -1.772 0.00 0.00 +0.246 C ATOM 35 N LIG 1 6.847 -0.252 -2.732 0.00 0.00 -0.311 N ATOM 36 H LIG 1 6.331 -1.119 -2.806 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 7.229 1.622 -1.464 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 8.117 -0.173 -3.436 0.00 0.00 +0.109 C BRANCH 38 39 ATOM 39 C LIG 1 9.288 -0.682 -2.591 0.00 0.00 +0.061 C BRANCH 39 40 ATOM 40 C LIG 1 10.579 -0.633 -3.353 0.00 0.00 -0.009 A ATOM 41 S LIG 1 11.098 -1.984 -4.268 0.00 0.00 -0.102 S ATOM 42 C LIG 1 12.517 -1.175 -4.774 0.00 0.00 +0.045 A ATOM 43 C LIG 1 12.598 0.098 -4.256 0.00 0.00 +0.008 A ATOM 44 C LIG 1 11.478 0.412 -3.434 0.00 0.00 +0.011 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 28 34 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11