REMARK Name = BDB013420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.749 0.783 0.298 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.218 -0.037 0.897 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.951 0.382 2.026 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.694 1.653 2.577 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.429 2.165 3.785 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.269 2.475 1.972 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.978 2.049 0.847 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.498 0.292 -0.940 0.00 0.00 +0.060 C BRANCH 8 15 ATOM 9 C LIG 1 5.211 1.424 -1.122 0.00 0.00 +0.147 A ATOM 10 C LIG 1 5.764 0.428 -0.316 0.00 0.00 +0.130 A ATOM 11 C LIG 1 5.014 -0.589 0.257 0.00 0.00 +0.117 A ATOM 12 N LIG 1 5.831 -1.415 0.984 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 7.071 -0.952 0.890 0.00 0.00 -0.065 NA ATOM 14 C LIG 1 3.631 -0.636 0.039 0.00 0.00 +0.036 A ATOM 15 C LIG 1 3.018 0.357 -0.753 0.00 0.00 -0.034 A ATOM 16 N LIG 1 7.033 0.150 0.117 0.00 0.00 -0.243 N ATOM 17 C LIG 1 8.240 0.882 -0.158 0.00 0.00 +0.175 C ATOM 18 C LIG 1 3.818 1.377 -1.306 0.00 0.00 +0.052 A BRANCH 9 20 ATOM 19 C LIG 1 5.636 2.896 -2.912 0.00 0.00 +0.277 C ATOM 20 O LIG 1 6.030 2.390 -1.636 0.00 0.00 -0.493 OA ENDBRANCH 9 20 ENDBRANCH 8 15 BRANCH 8 21 ATOM 21 C LIG 1 0.932 0.997 -2.183 0.00 0.00 +0.133 C BRANCH 21 22 ATOM 22 C LIG 1 1.433 0.348 -3.440 0.00 0.00 +0.306 C ATOM 23 O LIG 1 1.319 -0.826 -3.748 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 2.046 1.216 -4.269 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 2.294 0.661 -5.039 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 -1.983 -0.576 2.599 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 N LIG 1 -3.036 -0.963 1.611 0.00 0.00 -0.169 NA ATOM 28 S LIG 1 -3.933 -2.317 2.107 0.00 0.00 +0.065 S ATOM 29 O LIG 1 -2.991 -3.289 2.627 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -5.029 -1.845 2.928 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 -4.619 -3.025 0.635 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -4.823 -2.321 -0.552 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -5.239 -3.021 -1.693 0.00 0.00 +0.047 A ATOM 34 C LIG 1 -5.492 -4.392 -1.646 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -5.319 -5.086 -0.454 0.00 0.00 +0.002 A ATOM 36 O LIG 1 -4.644 -0.985 -0.772 0.00 0.00 -0.486 OA ATOM 37 C LIG 1 -5.054 -0.141 0.307 0.00 0.00 +0.186 C ATOM 38 C LIG 1 -5.651 1.121 -0.317 0.00 0.00 +0.053 C ATOM 39 C LIG 1 -4.875 -4.408 0.680 0.00 0.00 +0.032 A ATOM 40 C LIG 1 -3.830 0.223 1.154 0.00 0.00 +0.154 C ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 8