REMARK Name = BDB045101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.001 -1.999 -1.329 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -1.208 -0.767 -0.755 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.324 -0.010 -0.746 0.00 0.00 -0.314 N ATOM 4 H LIG 1 -3.175 -0.328 -1.209 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -2.396 1.185 -0.029 0.00 0.00 +0.030 C ATOM 6 C LIG 1 -3.728 1.912 -0.014 0.00 0.00 +0.136 C ATOM 7 N LIG 1 -3.563 3.342 0.256 0.00 0.00 -0.290 NA ATOM 8 C LIG 1 -2.840 3.562 1.515 0.00 0.00 +0.164 C ATOM 9 C LIG 1 -1.477 2.878 1.479 0.00 0.00 +0.176 C ATOM 10 O LIG 1 -0.556 3.251 2.207 0.00 0.00 -0.291 OA ATOM 11 C LIG 1 -1.312 1.673 0.622 0.00 0.00 +0.029 C ATOM 12 C LIG 1 0.059 1.009 0.590 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -0.028 -0.333 -0.110 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.902 -1.337 -0.288 0.00 0.00 +0.089 A ATOM 15 N LIG 1 0.309 -2.329 -1.032 0.00 0.00 -0.354 N ATOM 16 H LIG 1 0.758 -3.186 -1.331 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 1.131 1.840 -0.060 0.00 0.00 +0.118 A ATOM 18 O LIG 1 2.370 1.785 0.509 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 3.216 2.543 -0.252 0.00 0.00 +0.169 A ATOM 20 C LIG 1 2.500 3.121 -1.282 0.00 0.00 +0.057 A ATOM 21 C LIG 1 1.165 2.663 -1.168 0.00 0.00 +0.047 A BRANCH 19 22 ATOM 22 S LIG 1 4.916 2.725 0.105 0.00 0.00 -0.014 S BRANCH 22 23 ATOM 23 C LIG 1 5.274 1.105 0.591 0.00 0.00 +0.175 A ATOM 24 N LIG 1 4.547 0.467 1.556 0.00 0.00 -0.333 N ATOM 25 H LIG 1 3.726 0.849 2.004 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 5.074 -0.786 1.724 0.00 0.00 +0.067 A ATOM 27 C LIG 1 6.153 -0.819 0.845 0.00 0.00 +0.090 A ATOM 28 C LIG 1 6.936 -1.980 0.768 0.00 0.00 +0.030 A ATOM 29 C LIG 1 6.599 -3.072 1.578 0.00 0.00 +0.002 A ATOM 30 C LIG 1 5.507 -3.010 2.448 0.00 0.00 +0.002 A ATOM 31 C LIG 1 4.715 -1.860 2.542 0.00 0.00 +0.028 A ATOM 32 N LIG 1 6.271 0.367 0.159 0.00 0.00 -0.222 NA ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 33 ATOM 33 C LIG 1 -1.913 -2.817 -2.083 0.00 0.00 +0.357 C ATOM 34 O LIG 1 -3.078 -2.534 -2.334 0.00 0.00 -0.243 OA BRANCH 33 35 ATOM 35 O LIG 1 -1.282 -3.963 -2.470 0.00 0.00 -0.460 OA BRANCH 35 37 ATOM 36 C LIG 1 -2.853 -5.799 -2.322 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -2.074 -4.877 -3.242 0.00 0.00 +0.229 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 1 33 BRANCH 7 38 ATOM 38 C LIG 1 -4.816 4.099 0.171 0.00 0.00 +0.082 C ATOM 39 C LIG 1 -5.896 3.756 1.192 0.00 0.00 +0.020 C ENDBRANCH 7 38 TORSDOF 7