REMARK Name = BDB030217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.600 -0.400 -1.179 0.00 0.00 +0.262 C ATOM 2 N LIG 1 -1.247 -0.508 -0.911 0.00 0.00 -0.228 N ATOM 3 H LIG 1 -0.908 -0.565 0.054 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -3.008 0.018 -2.262 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -5.899 -1.059 0.573 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -4.933 -0.706 -0.387 0.00 0.00 +0.024 A ATOM 7 C LIG 1 -3.557 -0.792 -0.111 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -3.144 -1.238 1.143 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -1.836 -1.325 1.435 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -4.086 -1.593 2.106 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -3.581 -2.145 3.658 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -5.451 -1.505 1.827 0.00 0.00 +0.031 A BRANCH 5 16 ATOM 13 C LIG 1 -9.821 1.601 -1.095 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -9.262 0.333 -0.521 0.00 0.00 -0.050 A ATOM 15 C LIG 1 -7.892 0.226 -0.238 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -7.337 -0.962 0.272 0.00 0.00 -0.018 A ATOM 17 C LIG 1 -8.197 -2.052 0.484 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -9.559 -1.961 0.192 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -10.089 -0.775 -0.313 0.00 0.00 +0.003 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 20 ATOM 20 N LIG 1 -0.319 0.239 -1.879 0.00 0.00 -0.112 NA ATOM 21 H LIG 1 -0.864 0.577 -2.690 0.00 0.00 +0.171 HD BRANCH 20 22 ATOM 22 S LIG 1 0.487 1.565 -1.159 0.00 0.00 +0.047 S ATOM 23 O LIG 1 0.644 1.247 0.245 0.00 0.00 -0.157 OA ATOM 24 O LIG 1 -0.215 2.751 -1.596 0.00 0.00 -0.157 OA BRANCH 22 25 ATOM 25 C LIG 1 2.071 1.484 -1.999 0.00 0.00 +0.151 C ATOM 26 C LIG 1 2.872 0.237 -1.643 0.00 0.00 +0.050 C ATOM 27 C LIG 1 3.681 0.607 -0.393 0.00 0.00 +0.078 C ATOM 28 C LIG 1 3.665 2.140 -0.305 0.00 0.00 +0.024 C ATOM 29 C LIG 1 2.996 2.623 -1.587 0.00 0.00 +0.029 C BRANCH 27 30 ATOM 30 N LIG 1 5.029 0.083 -0.469 0.00 0.00 -0.278 N ATOM 31 H LIG 1 5.531 0.061 -1.345 0.00 0.00 +0.152 HD ATOM 32 C LIG 1 5.819 -0.056 0.634 0.00 0.00 +0.401 C ATOM 33 O LIG 1 5.455 0.110 1.785 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 7.065 -0.389 0.227 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 8.127 -0.597 1.194 0.00 0.00 +0.107 C ATOM 36 C LIG 1 7.812 -1.774 2.123 0.00 0.00 +0.055 C ATOM 37 C LIG 1 8.428 0.687 1.975 0.00 0.00 +0.055 C ATOM 38 C LIG 1 9.358 -0.956 0.348 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 2 20 TORSDOF 8