REMARK Name = BDB013394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.814 -0.121 -0.015 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.533 0.274 0.010 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.452 -0.166 -0.963 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.003 -1.012 -1.998 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.929 -1.522 -3.069 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.340 -1.414 -2.016 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.236 -0.979 -1.038 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.759 0.337 1.095 0.00 0.00 +0.060 C BRANCH 8 15 ATOM 9 C LIG 1 5.604 0.317 0.487 0.00 0.00 +0.147 A ATOM 10 C LIG 1 5.677 1.438 -0.345 0.00 0.00 +0.130 A ATOM 11 C LIG 1 4.567 2.179 -0.722 0.00 0.00 +0.117 A ATOM 12 N LIG 1 4.950 3.207 -1.541 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 6.266 3.140 -1.695 0.00 0.00 -0.065 NA ATOM 14 C LIG 1 3.299 1.812 -0.254 0.00 0.00 +0.036 A ATOM 15 C LIG 1 3.166 0.697 0.603 0.00 0.00 -0.034 A ATOM 16 N LIG 1 6.702 2.083 -0.983 0.00 0.00 -0.243 N ATOM 17 C LIG 1 8.102 1.755 -0.961 0.00 0.00 +0.175 C ATOM 18 C LIG 1 4.323 -0.020 0.961 0.00 0.00 +0.052 A BRANCH 9 20 ATOM 19 C LIG 1 6.622 -1.657 1.319 0.00 0.00 +0.277 C ATOM 20 O LIG 1 6.762 -0.343 0.786 0.00 0.00 -0.493 OA ENDBRANCH 9 20 ENDBRANCH 8 15 BRANCH 8 21 ATOM 21 C LIG 1 1.640 -0.563 2.340 0.00 0.00 +0.133 C BRANCH 21 22 ATOM 22 C LIG 1 1.689 -2.041 2.050 0.00 0.00 +0.306 C ATOM 23 O LIG 1 2.653 -2.679 1.662 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 0.512 -2.655 2.282 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 0.671 -3.585 2.016 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 -2.899 0.280 -0.856 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 N LIG 1 -3.828 -0.835 -0.551 0.00 0.00 -0.169 NA ATOM 28 S LIG 1 -5.390 -0.710 -1.177 0.00 0.00 +0.066 S ATOM 29 O LIG 1 -5.269 -0.292 -2.559 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -6.108 -1.919 -0.835 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 -6.174 0.604 -0.311 0.00 0.00 +0.167 A ATOM 32 C LIG 1 -5.822 1.007 0.965 0.00 0.00 +0.242 A ATOM 33 N LIG 1 -6.412 2.069 1.567 0.00 0.00 -0.220 NA ATOM 34 C LIG 1 -7.387 2.724 0.902 0.00 0.00 +0.115 A ATOM 35 C LIG 1 -7.807 2.381 -0.368 0.00 0.00 +0.022 A ATOM 36 O LIG 1 -4.837 0.487 1.747 0.00 0.00 -0.474 OA ATOM 37 C LIG 1 -4.780 -0.935 1.775 0.00 0.00 +0.248 C ATOM 38 C LIG 1 -7.184 1.305 -0.987 0.00 0.00 +0.035 A ATOM 39 C LIG 1 -3.697 -1.417 0.812 0.00 0.00 +0.151 C ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 8