REMARK Name = BDB023297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.838 -2.891 0.599 0.00 0.00 +0.075 S ATOM 2 O LIG 1 0.862 -2.885 2.044 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 1.117 -4.102 -0.146 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 1.914 -1.633 -0.061 0.00 0.00 +0.116 A ATOM 5 C LIG 1 3.177 -1.342 0.539 0.00 0.00 +0.010 A ATOM 6 C LIG 1 3.959 -0.294 -0.026 0.00 0.00 +0.005 A ATOM 7 C LIG 1 5.224 0.053 0.537 0.00 0.00 +0.038 A ATOM 8 C LIG 1 5.703 -0.656 1.646 0.00 0.00 +0.024 A ATOM 9 C LIG 1 4.964 -1.693 2.195 0.00 0.00 +0.002 A ATOM 10 C LIG 1 3.459 0.395 -1.153 0.00 0.00 +0.010 A ATOM 11 C LIG 1 2.242 0.070 -1.744 0.00 0.00 +0.003 A ATOM 12 C LIG 1 3.728 -2.031 1.648 0.00 0.00 +0.010 A ATOM 13 C LIG 1 1.472 -0.947 -1.205 0.00 0.00 +0.029 A BRANCH 7 14 ATOM 14 N LIG 1 5.996 1.086 -0.047 0.00 0.00 -0.325 N ATOM 15 C LIG 1 7.078 0.558 -0.908 0.00 0.00 +0.133 C ATOM 16 C LIG 1 8.022 1.705 -1.300 0.00 0.00 +0.178 C ATOM 17 O LIG 1 8.683 2.311 -0.177 0.00 0.00 -0.377 OA ATOM 18 C LIG 1 7.950 2.185 1.052 0.00 0.00 +0.178 C ATOM 19 C LIG 1 6.425 2.169 0.867 0.00 0.00 +0.133 C ENDBRANCH 7 14 ENDBRANCH 1 4 BRANCH 1 22 ATOM 20 O LIG 1 -0.805 -0.469 1.275 0.00 0.00 -0.265 OA ATOM 21 C LIG 1 -1.377 -1.345 0.644 0.00 0.00 +0.298 C ATOM 22 N LIG 1 -0.703 -2.466 0.145 0.00 0.00 -0.179 N ATOM 23 H LIG 1 -1.148 -3.165 -0.435 0.00 0.00 +0.177 HD BRANCH 21 24 ATOM 24 C LIG 1 -2.784 -1.316 0.292 0.00 0.00 +0.192 A ATOM 25 O LIG 1 -3.495 -0.186 0.614 0.00 0.00 -0.450 OA ATOM 26 C LIG 1 -4.777 -0.367 0.199 0.00 0.00 +0.140 A ATOM 27 C LIG 1 -4.915 -1.610 -0.394 0.00 0.00 +0.056 A ATOM 28 C LIG 1 -6.181 -1.962 -0.875 0.00 0.00 +0.136 A ATOM 29 C LIG 1 -7.249 -1.067 -0.752 0.00 0.00 +0.062 A ATOM 30 C LIG 1 -7.079 0.192 -0.157 0.00 0.00 +0.036 A ATOM 31 F LIG 1 -6.381 -3.154 -1.455 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -5.815 0.553 0.343 0.00 0.00 +0.070 A ATOM 33 C LIG 1 -3.633 -2.218 -0.331 0.00 0.00 +0.066 A BRANCH 30 34 ATOM 34 N LIG 1 -8.173 1.076 -0.030 0.00 0.00 -0.330 N ATOM 35 C LIG 1 -9.353 1.126 -0.847 0.00 0.00 +0.106 C ATOM 36 C LIG 1 -9.620 2.502 -0.228 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -8.126 2.505 0.109 0.00 0.00 +0.106 C ENDBRANCH 30 34 ENDBRANCH 21 24 ENDBRANCH 1 22 TORSDOF 5