REMARK Name = BDB013423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.854 -2.353 0.286 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.271 -1.603 0.670 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.517 -1.735 0.024 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.646 -2.667 -1.023 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.945 -2.878 -1.752 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -0.525 -3.415 -1.410 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.708 -3.259 -0.769 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.176 -2.114 1.021 0.00 0.00 +0.060 C BRANCH 8 13 ATOM 9 N LIG 1 4.744 2.667 -0.554 0.00 0.00 -0.244 N ATOM 10 C LIG 1 4.142 1.442 -0.439 0.00 0.00 +0.089 A ATOM 11 C LIG 1 3.825 1.373 0.912 0.00 0.00 +0.116 A ATOM 12 C LIG 1 3.178 0.234 1.444 0.00 0.00 -0.017 A ATOM 13 C LIG 1 2.867 -0.825 0.542 0.00 0.00 -0.034 A ATOM 14 C LIG 1 3.216 -0.707 -0.823 0.00 0.00 +0.007 A ATOM 15 C LIG 1 2.839 0.163 2.907 0.00 0.00 +0.046 C ATOM 16 N LIG 1 4.243 2.525 1.533 0.00 0.00 -0.129 NA ATOM 17 C LIG 1 3.856 0.422 -1.342 0.00 0.00 +0.030 A ATOM 18 N LIG 1 4.806 3.309 0.625 0.00 0.00 -0.065 NA BRANCH 9 20 ATOM 19 C LIG 1 6.746 2.946 -1.956 0.00 0.00 +0.029 C ATOM 20 C LIG 1 5.283 3.291 -1.741 0.00 0.00 +0.142 C ENDBRANCH 9 20 ENDBRANCH 8 13 BRANCH 8 21 ATOM 21 C LIG 1 3.186 -3.273 0.994 0.00 0.00 +0.133 C BRANCH 21 22 ATOM 22 C LIG 1 2.649 -4.470 1.723 0.00 0.00 +0.306 C ATOM 23 O LIG 1 2.223 -4.495 2.865 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 2.698 -5.596 0.985 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 2.322 -6.281 1.579 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 -2.678 -0.886 0.515 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 N LIG 1 -2.325 0.547 0.689 0.00 0.00 -0.169 NA ATOM 28 S LIG 1 -3.177 1.396 1.870 0.00 0.00 +0.066 S ATOM 29 O LIG 1 -3.223 0.561 3.053 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -2.639 2.738 1.935 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 -4.830 1.547 1.291 0.00 0.00 +0.167 A ATOM 32 C LIG 1 -5.186 1.516 -0.046 0.00 0.00 +0.242 A ATOM 33 N LIG 1 -6.481 1.572 -0.443 0.00 0.00 -0.220 NA ATOM 34 C LIG 1 -7.438 1.692 0.503 0.00 0.00 +0.115 A ATOM 35 C LIG 1 -7.169 1.743 1.857 0.00 0.00 +0.022 A ATOM 36 O LIG 1 -4.353 1.357 -1.110 0.00 0.00 -0.471 OA ATOM 37 C LIG 1 -3.165 2.150 -1.071 0.00 0.00 +0.188 C ATOM 38 C LIG 1 -2.891 2.625 -2.496 0.00 0.00 +0.053 C ATOM 39 C LIG 1 -5.841 1.663 2.256 0.00 0.00 +0.035 A ATOM 40 C LIG 1 -2.007 1.274 -0.573 0.00 0.00 +0.154 C ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 8