REMARK Name = BDB050815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.591 0.131 0.632 0.00 0.00 +0.129 A ATOM 2 C LIG 1 2.286 -0.664 -0.320 0.00 0.00 +0.031 A ATOM 3 C LIG 1 3.559 -0.266 -0.751 0.00 0.00 +0.026 A ATOM 4 S LIG 1 4.179 -1.384 -1.923 0.00 0.00 -0.096 S ATOM 5 C LIG 1 2.805 -2.378 -1.843 0.00 0.00 +0.046 A ATOM 6 C LIG 1 4.187 0.907 -0.261 0.00 0.00 -0.030 A ATOM 7 C LIG 1 3.461 1.673 0.670 0.00 0.00 +0.008 A ATOM 8 C LIG 1 1.876 -1.889 -0.960 0.00 0.00 +0.020 A ATOM 9 C LIG 1 2.196 1.295 1.110 0.00 0.00 +0.046 A ENDROOT BRANCH 1 10 ATOM 10 O LIG 1 0.349 -0.316 0.999 0.00 0.00 -0.491 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.426 0.423 1.948 0.00 0.00 +0.235 C BRANCH 11 12 ATOM 12 C LIG 1 -1.195 1.568 1.289 0.00 0.00 +0.100 C BRANCH 12 15 ATOM 13 C LIG 1 -1.258 0.593 -1.942 0.00 0.00 +0.088 C ATOM 14 C LIG 1 -2.290 0.697 -0.897 0.00 0.00 +0.126 A ATOM 15 C LIG 1 -2.306 1.084 0.426 0.00 0.00 +0.086 A ATOM 16 N LIG 1 -3.584 0.965 0.924 0.00 0.00 -0.214 NA ATOM 17 C LIG 1 -4.292 0.513 -0.096 0.00 0.00 +0.228 A ATOM 18 O LIG 1 -3.560 0.327 -1.240 0.00 0.00 -0.440 OA BRANCH 17 19 ATOM 19 C LIG 1 -5.715 0.194 -0.163 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -6.317 -0.283 -1.335 0.00 0.00 +0.013 A ATOM 21 C LIG 1 -7.684 -0.581 -1.370 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -8.485 -0.409 -0.233 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -7.885 0.068 0.940 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -6.518 0.366 0.973 0.00 0.00 +0.013 A BRANCH 22 25 ATOM 25 C LIG 1 -9.966 -0.739 -0.295 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -10.332 -1.869 0.670 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -10.829 0.499 -0.038 0.00 0.00 +0.012 C ENDBRANCH 22 25 ENDBRANCH 17 19 ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 6 28 ATOM 28 C LIG 1 5.573 1.374 -0.671 0.00 0.00 +0.079 C BRANCH 28 29 ATOM 29 C LIG 1 6.708 0.937 0.268 0.00 0.00 +0.230 C BRANCH 29 30 ATOM 30 C LIG 1 6.545 1.546 1.660 0.00 0.00 +0.334 C ATOM 31 O LIG 1 6.506 2.744 1.896 0.00 0.00 -0.248 OA BRANCH 30 32 ATOM 32 O LIG 1 6.445 0.598 2.627 0.00 0.00 -0.479 OA ATOM 33 H LIG 1 6.477 -0.281 2.178 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 O LIG 1 6.775 -0.494 0.419 0.00 0.00 -0.365 OA BRANCH 34 35 ATOM 35 C LIG 1 7.604 -1.130 -0.555 0.00 0.00 +0.164 C BRANCH 35 36 ATOM 36 C LIG 1 9.012 -1.175 -0.055 0.00 0.00 +0.015 C ATOM 37 C LIG 1 10.040 -0.167 -0.504 0.00 0.00 +0.006 C ATOM 38 C LIG 1 10.125 -1.589 -0.984 0.00 0.00 +0.006 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 13