REMARK Name = BDB019462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.138 0.441 0.418 0.00 0.00 +0.193 C ATOM 2 N LIG 1 -1.271 0.167 -0.467 0.00 0.00 -0.283 N ATOM 3 C LIG 1 -2.041 1.200 -0.953 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.802 2.369 -0.638 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.518 -1.260 -0.582 0.00 0.00 +0.142 C ATOM 6 C LIG 1 -0.280 -1.930 0.018 0.00 0.00 +0.162 C ATOM 7 C LIG 1 0.197 -0.909 1.062 0.00 0.00 +0.174 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.987 1.648 0.396 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.817 1.762 1.388 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.088 0.929 -0.368 0.00 0.00 +0.236 C ATOM 11 O LIG 1 1.289 0.636 -1.548 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.271 2.060 -0.120 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 6.252 -0.941 0.814 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.609 -0.934 -0.430 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.650 0.037 -0.733 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.325 1.031 0.200 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.962 1.023 1.446 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.917 0.047 1.748 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 9.307 -0.530 1.795 0.00 0.00 +0.067 C ATOM 20 C LIG 1 8.569 -1.802 1.591 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.261 -1.950 1.144 0.00 0.00 +0.042 A ATOM 22 S LIG 1 6.887 -3.626 1.013 0.00 0.00 -0.075 S ATOM 23 C LIG 1 8.453 -4.007 1.586 0.00 0.00 +0.156 A ATOM 24 N LIG 1 9.236 -2.990 1.859 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -0.571 -3.171 0.658 0.00 0.00 -0.388 OA ATOM 26 H LIG 1 -0.932 -3.769 -0.022 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 7 27 ATOM 27 O LIG 1 -0.535 -1.077 2.287 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 -0.679 -2.044 2.358 0.00 0.00 +0.210 HD ENDBRANCH 7 27 BRANCH 3 29 ATOM 29 C LIG 1 -3.275 0.838 -1.813 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 N LIG 1 -4.393 0.582 -0.898 0.00 0.00 -0.281 N ATOM 31 C LIG 1 -5.028 -0.642 -0.779 0.00 0.00 +0.248 C ATOM 32 O LIG 1 -4.807 -1.661 -1.403 0.00 0.00 -0.270 OA ATOM 33 C LIG 1 -6.045 -0.486 0.268 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -5.963 0.816 0.762 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -6.815 1.235 1.771 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -7.750 0.318 2.267 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.822 -0.990 1.758 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -6.958 -1.408 0.743 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -4.875 1.564 0.064 0.00 0.00 +0.144 C ENDBRANCH 29 30 BRANCH 29 40 ATOM 40 C LIG 1 -3.609 1.942 -2.850 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -2.450 2.134 -3.840 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -4.880 1.603 -3.642 0.00 0.00 +0.009 C ENDBRANCH 29 40 ENDBRANCH 3 29 TORSDOF 9