REMARK Name = BDB001227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.214 1.335 2.404 0.00 0.00 +0.253 C ATOM 2 N LIG 1 1.035 0.347 2.912 0.00 0.00 -0.307 N ATOM 3 H LIG 1 0.724 -0.614 2.853 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.630 2.473 2.191 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -1.731 -0.674 4.077 0.00 0.00 +0.067 C ATOM 6 C LIG 1 -1.986 0.042 2.797 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.142 0.909 2.122 0.00 0.00 +0.097 A ATOM 8 S LIG 1 -1.953 1.551 0.754 0.00 0.00 -0.062 S ATOM 9 C LIG 1 -3.342 0.597 1.107 0.00 0.00 +0.109 A ATOM 10 N LIG 1 -3.224 -0.139 2.199 0.00 0.00 -0.243 NA BRANCH 9 11 ATOM 11 C LIG 1 -4.558 0.633 0.267 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -4.638 1.313 -0.959 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -5.824 1.328 -1.709 0.00 0.00 +0.049 A ATOM 14 C LIG 1 -6.956 0.662 -1.246 0.00 0.00 +0.156 A ATOM 15 C LIG 1 -6.890 -0.031 -0.039 0.00 0.00 +0.049 A ATOM 16 C LIG 1 -5.706 -0.046 0.706 0.00 0.00 +0.014 A BRANCH 14 17 ATOM 17 O LIG 1 -8.171 0.613 -1.881 0.00 0.00 -0.346 OA BRANCH 17 18 ATOM 18 S LIG 1 -8.475 1.438 -3.257 0.00 0.00 +0.118 S ATOM 19 O LIG 1 -7.745 0.835 -4.354 0.00 0.00 -0.137 OA ATOM 20 O LIG 1 -8.415 2.861 -2.986 0.00 0.00 -0.137 OA ATOM 21 C LIG 1 -10.183 0.973 -3.406 0.00 0.00 +0.242 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 C LIG 1 2.453 0.562 3.092 0.00 0.00 +0.139 C BRANCH 22 23 ATOM 23 C LIG 1 3.228 0.024 1.914 0.00 0.00 -0.030 A ATOM 24 C LIG 1 3.834 -1.241 1.967 0.00 0.00 +0.009 A ATOM 25 C LIG 1 4.523 -1.744 0.860 0.00 0.00 +0.046 A ATOM 26 C LIG 1 4.614 -0.977 -0.297 0.00 0.00 +0.122 A ATOM 27 C LIG 1 3.989 0.264 -0.380 0.00 0.00 +0.046 A ATOM 28 C LIG 1 3.307 0.769 0.727 0.00 0.00 +0.009 A BRANCH 26 29 ATOM 29 O LIG 1 5.237 -1.475 -1.401 0.00 0.00 -0.475 OA BRANCH 29 30 ATOM 30 C LIG 1 6.664 -1.261 -1.508 0.00 0.00 +0.200 C ATOM 31 C LIG 1 6.854 -0.741 -2.943 0.00 0.00 +0.067 C ATOM 32 C LIG 1 7.293 -0.269 -0.508 0.00 0.00 +0.067 C BRANCH 30 33 ATOM 33 C LIG 1 7.367 -2.632 -1.334 0.00 0.00 +0.348 C ATOM 34 O LIG 1 6.851 -3.631 -0.848 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 8.666 -2.662 -1.734 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 9.016 -1.826 -2.094 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 10