REMARK Name = BDB035513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.009 -0.860 0.783 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.260 -1.435 1.028 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.576 -2.557 1.378 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.263 -0.397 0.783 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.639 -0.484 0.887 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.394 0.658 0.582 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.736 1.839 0.162 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.332 1.911 0.066 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.610 0.767 0.393 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.134 0.543 0.404 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.739 -1.384 0.713 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.445 -0.799 0.690 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.250 -1.523 0.846 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.355 -2.897 1.054 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.604 -3.520 1.105 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.770 -2.769 0.943 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 -5.082 -0.496 0.543 0.00 0.00 +0.058 C ATOM 18 C LIG 1 -5.814 -0.159 1.893 0.00 0.00 +0.035 C ATOM 19 C LIG 1 -7.167 -0.317 1.165 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -6.429 -1.178 0.106 0.00 0.00 +0.035 C BRANCH 17 23 ATOM 21 C LIG 1 -4.500 -0.244 -2.630 0.00 0.00 +0.151 C ATOM 22 N LIG 1 -4.549 0.843 -1.692 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -4.797 0.793 -0.346 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -4.694 2.009 0.154 0.00 0.00 -0.134 NA ATOM 25 N LIG 1 -4.395 2.867 -0.877 0.00 0.00 -0.138 NA ATOM 26 C LIG 1 -4.308 2.153 -1.979 0.00 0.00 +0.224 A ENDBRANCH 17 23 BRANCH 19 27 ATOM 27 S LIG 1 -8.531 -1.161 2.174 0.00 0.00 -0.043 S ATOM 28 O LIG 1 -8.278 -2.795 2.095 0.00 0.00 -0.162 OA ATOM 29 C LIG 1 -9.831 -0.763 0.991 0.00 0.00 +0.107 C ENDBRANCH 19 27 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 1.637 3.175 -0.364 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.897 3.721 0.641 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.770 2.961 -1.393 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.486 4.155 -0.784 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 5.904 0.614 0.655 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 6.454 0.146 -0.616 0.00 0.00 -0.307 NA ATOM 36 H LIG 1 6.130 -0.807 -0.781 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 7.920 0.304 -0.689 0.00 0.00 +0.017 C ATOM 38 C LIG 1 8.360 -0.192 -2.099 0.00 0.00 +0.022 C ATOM 39 C LIG 1 8.140 1.237 -2.633 0.00 0.00 +0.004 C ATOM 40 C LIG 1 8.254 1.742 -1.177 0.00 0.00 +0.022 C ATOM 41 C LIG 1 8.701 -0.302 0.461 0.00 0.00 +0.027 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8