REMARK Name = BDB033286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.346 2.345 -0.237 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.139 2.834 -0.852 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.647 1.373 -0.946 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.103 0.946 -2.308 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.318 1.483 -2.488 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.204 1.015 -1.409 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.707 1.461 -0.096 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.301 0.923 0.172 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.124 1.000 -0.712 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.872 2.050 1.654 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.764 2.667 1.078 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.070 3.609 1.756 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.456 3.874 3.013 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -3.469 3.295 3.670 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.155 2.378 2.964 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.659 1.119 1.038 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.851 0.550 -0.939 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.459 1.529 -0.011 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.913 2.845 -0.177 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.696 3.178 -1.286 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.024 2.203 -2.223 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -7.760 2.538 -3.290 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.604 0.891 -2.067 0.00 0.00 +0.055 A BRANCH 17 27 ATOM 24 C LIG 1 -5.930 -4.073 -0.215 0.00 0.00 +0.030 C ATOM 25 C LIG 1 -5.178 -2.923 0.463 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -5.852 -1.637 0.231 0.00 0.00 -0.287 N ATOM 27 C LIG 1 -5.388 -0.845 -0.818 0.00 0.00 +0.251 C ATOM 28 O LIG 1 -4.588 -1.238 -1.665 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -6.987 -1.307 1.125 0.00 0.00 +0.099 C ATOM 30 C LIG 1 -8.328 -1.322 0.387 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -7.073 -2.262 2.334 0.00 0.00 +0.182 C ATOM 32 O LIG 1 -5.781 -2.496 2.882 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 -4.918 -3.184 1.967 0.00 0.00 +0.182 C ENDBRANCH 17 27 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.592 1.460 -1.641 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.614 0.303 -1.539 0.00 0.00 +0.132 C ATOM 36 O LIG 1 5.900 0.777 -1.988 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 6.811 1.064 -0.925 0.00 0.00 +0.180 C ATOM 38 C LIG 1 7.194 -0.243 -0.205 0.00 0.00 +0.103 C ATOM 39 C LIG 1 5.963 -1.134 0.029 0.00 0.00 +0.025 C ATOM 40 C LIG 1 4.669 -0.348 -0.148 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 8.140 -1.020 -1.049 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 7.901 -0.950 -2.042 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 9.780 -0.731 -0.869 0.00 0.00 +0.097 S ATOM 44 O LIG 1 9.954 0.628 -0.418 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 10.403 -1.232 -2.069 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 10.140 -1.765 0.379 0.00 0.00 -0.167 NA ATOM 47 C LIG 1 9.810 -3.207 0.480 0.00 0.00 +0.112 C ATOM 48 C LIG 1 9.298 -2.994 1.913 0.00 0.00 +0.034 C ATOM 49 C LIG 1 9.927 -1.595 1.831 0.00 0.00 +0.112 C ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9