REMARK Name = BDB016812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.085 -0.548 0.797 0.00 0.00 -0.252 N ATOM 2 C LIG 1 -0.036 -0.342 -0.270 0.00 0.00 +0.161 C ATOM 3 C LIG 1 1.177 -0.590 0.521 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.926 -0.846 1.830 0.00 0.00 +0.150 A ATOM 5 N LIG 1 2.058 -1.140 2.518 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 3.024 -1.117 1.595 0.00 0.00 +0.167 A ATOM 7 N LIG 1 2.512 -0.725 0.363 0.00 0.00 -0.320 N ATOM 8 C LIG 1 -0.494 -0.807 2.077 0.00 0.00 +0.272 C ATOM 9 O LIG 1 -1.026 -0.997 3.158 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 17 ATOM 10 C LIG 1 -4.801 -0.445 -2.519 0.00 0.00 +0.049 C ATOM 11 C LIG 1 -4.266 -0.460 -1.122 0.00 0.00 +0.016 A ATOM 12 C LIG 1 -5.275 -0.430 -0.019 0.00 0.00 +0.254 A ATOM 13 O LIG 1 -6.473 -0.367 -0.283 0.00 0.00 -0.267 OA ATOM 14 N LIG 1 -4.754 -0.485 1.269 0.00 0.00 -0.316 N ATOM 15 C LIG 1 -5.664 -0.469 2.405 0.00 0.00 +0.152 C ATOM 16 C LIG 1 -3.391 -0.525 1.524 0.00 0.00 +0.112 A ATOM 17 C LIG 1 -2.461 -0.527 0.548 0.00 0.00 +0.054 A ATOM 18 C LIG 1 -2.957 -0.511 -0.822 0.00 0.00 +0.033 A ENDBRANCH 1 17 BRANCH 2 19 ATOM 19 C LIG 1 -0.084 1.047 -0.885 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -0.060 1.192 -2.284 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -0.106 2.459 -2.871 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -0.174 3.594 -2.067 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -0.227 5.153 -2.792 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -0.196 3.474 -0.681 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -0.151 2.207 -0.092 0.00 0.00 +0.007 A ENDBRANCH 2 19 BRANCH 6 26 ATOM 26 C LIG 1 4.386 -1.501 1.849 0.00 0.00 +0.143 A ATOM 27 S LIG 1 5.048 -1.477 3.440 0.00 0.00 -0.073 S ATOM 28 C LIG 1 6.537 -2.057 2.824 0.00 0.00 +0.067 A ATOM 29 C LIG 1 6.436 -2.238 1.463 0.00 0.00 +0.119 A ATOM 30 N LIG 1 5.210 -1.923 0.908 0.00 0.00 -0.244 NA ENDBRANCH 6 26 BRANCH 7 31 ATOM 31 C LIG 1 3.241 -0.576 -0.913 0.00 0.00 +0.089 C ATOM 32 C LIG 1 3.240 0.709 -1.710 0.00 0.00 +0.027 C ATOM 33 C LIG 1 4.497 0.260 -1.043 0.00 0.00 +0.027 C ENDBRANCH 7 31 TORSDOF 4