REMARK Name = BDB050233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.703 -0.542 -2.026 0.00 0.00 +0.056 A ATOM 2 C LIG 1 0.464 -0.643 -2.680 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.684 -1.088 -1.957 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -1.922 -1.104 -2.644 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.031 -0.751 -3.991 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.910 -0.352 -4.694 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.522 -1.448 -0.561 0.00 0.00 +0.081 A ATOM 8 C LIG 1 0.715 -1.259 0.085 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.555 -1.501 1.491 0.00 0.00 +0.069 A ATOM 10 C LIG 1 -0.782 -1.813 1.689 0.00 0.00 +0.053 A ATOM 11 C LIG 1 -1.509 -2.018 2.980 0.00 0.00 +0.066 C ATOM 12 N LIG 1 -1.330 -2.015 0.428 0.00 0.00 -0.214 N ATOM 13 C LIG 1 0.320 -0.294 -4.044 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.822 -0.823 -0.667 0.00 0.00 +0.036 A ENDROOT BRANCH 9 15 ATOM 15 C LIG 1 1.558 -1.377 2.550 0.00 0.00 +0.269 C ATOM 16 N LIG 1 2.817 -1.823 2.208 0.00 0.00 -0.193 N ATOM 17 H LIG 1 2.941 -2.487 1.453 0.00 0.00 +0.183 HD ATOM 18 O LIG 1 1.309 -0.970 3.683 0.00 0.00 -0.268 OA BRANCH 16 19 ATOM 19 O LIG 1 3.741 -1.922 3.278 0.00 0.00 -0.295 OA ATOM 20 H LIG 1 3.236 -1.545 4.032 0.00 0.00 +0.241 HD ENDBRANCH 16 19 ENDBRANCH 9 15 BRANCH 12 21 ATOM 21 S LIG 1 -2.786 -2.897 0.172 0.00 0.00 +0.084 S ATOM 22 O LIG 1 -2.651 -3.521 -1.130 0.00 0.00 -0.148 OA ATOM 23 O LIG 1 -2.994 -3.709 1.355 0.00 0.00 -0.148 OA BRANCH 21 24 ATOM 24 C LIG 1 -4.106 -1.716 0.109 0.00 0.00 +0.111 A ATOM 25 C LIG 1 -5.341 -2.163 -0.369 0.00 0.00 +0.032 A ATOM 26 C LIG 1 -6.408 -1.268 -0.461 0.00 0.00 +0.047 A ATOM 27 C LIG 1 -6.258 0.067 -0.077 0.00 0.00 +0.121 A ATOM 28 C LIG 1 -5.021 0.504 0.398 0.00 0.00 +0.047 A ATOM 29 C LIG 1 -3.942 -0.384 0.495 0.00 0.00 +0.032 A BRANCH 27 30 ATOM 30 O LIG 1 -7.383 0.826 -0.230 0.00 0.00 -0.492 OA BRANCH 30 31 ATOM 31 C LIG 1 -7.379 2.176 0.234 0.00 0.00 +0.225 C ATOM 32 C LIG 1 -6.887 3.118 -0.851 0.00 0.00 +0.048 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 21 24 ENDBRANCH 12 21 BRANCH 1 33 ATOM 33 N LIG 1 2.882 -0.072 -2.688 0.00 0.00 -0.216 N ATOM 34 H LIG 1 3.107 -0.472 -3.598 0.00 0.00 +0.174 HD BRANCH 33 35 ATOM 35 S LIG 1 3.218 1.587 -2.643 0.00 0.00 +0.072 S ATOM 36 O LIG 1 1.979 2.331 -2.697 0.00 0.00 -0.150 OA ATOM 37 O LIG 1 4.266 1.806 -3.618 0.00 0.00 -0.150 OA BRANCH 35 41 ATOM 38 C LIG 1 5.064 2.032 1.511 0.00 0.00 +0.121 A ATOM 39 C LIG 1 3.788 2.543 1.245 0.00 0.00 +0.047 A ATOM 40 C LIG 1 3.222 2.430 -0.025 0.00 0.00 +0.032 A ATOM 41 C LIG 1 3.941 1.790 -1.036 0.00 0.00 +0.109 A ATOM 42 C LIG 1 5.223 1.293 -0.792 0.00 0.00 +0.032 A ATOM 43 C LIG 1 5.780 1.411 0.486 0.00 0.00 +0.047 A BRANCH 38 44 ATOM 44 O LIG 1 5.477 2.205 2.801 0.00 0.00 -0.492 OA BRANCH 44 46 ATOM 45 C LIG 1 6.668 0.239 3.585 0.00 0.00 +0.048 C ATOM 46 C LIG 1 6.753 1.705 3.197 0.00 0.00 +0.225 C ENDBRANCH 44 46 ENDBRANCH 38 44 ENDBRANCH 35 41 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 11