REMARK Name = BDB030473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.488 0.034 -2.419 0.00 0.00 -0.310 N ATOM 2 C LIG 1 0.260 -1.284 -2.812 0.00 0.00 +0.256 A ATOM 3 O LIG 1 1.134 -2.015 -3.271 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 -1.144 -1.798 -2.658 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -1.357 -3.198 -3.159 0.00 0.00 +0.051 C ATOM 6 C LIG 1 -2.110 -1.010 -2.131 0.00 0.00 +0.053 A ATOM 7 C LIG 1 -1.771 0.363 -1.761 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -0.529 0.837 -1.933 0.00 0.00 +0.104 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.804 1.298 -1.224 0.00 0.00 +0.247 C ATOM 10 N LIG 1 -2.454 1.912 -0.040 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -1.618 1.606 0.444 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -3.883 1.433 -1.792 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -3.352 2.777 0.657 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -2.865 3.624 1.801 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -3.247 4.268 0.500 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -3.432 -1.421 -1.973 0.00 0.00 -0.311 N ATOM 17 H LIG 1 -4.096 -0.649 -2.141 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -3.903 -2.157 -0.847 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.288 -2.226 -0.616 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -6.122 -1.539 -1.413 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -5.830 -2.974 0.426 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -4.976 -3.694 1.254 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -5.756 -4.819 2.816 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -3.599 -3.670 1.036 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -3.067 -2.913 -0.016 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 26 ATOM 26 C LIG 1 1.837 0.586 -2.575 0.00 0.00 +0.163 C BRANCH 26 30 ATOM 27 C LIG 1 3.356 0.526 0.896 0.00 0.00 +0.174 A ATOM 28 C LIG 1 2.808 0.084 -0.303 0.00 0.00 +0.169 A ATOM 29 F LIG 1 2.611 -1.226 -0.509 0.00 0.00 -0.201 F ATOM 30 C LIG 1 2.451 1.021 -1.269 0.00 0.00 +0.012 A ATOM 31 C LIG 1 2.681 2.373 -0.986 0.00 0.00 +0.028 A ATOM 32 C LIG 1 3.235 2.717 0.242 0.00 0.00 +0.113 A ATOM 33 N LIG 1 3.569 1.822 1.197 0.00 0.00 -0.236 NA BRANCH 27 34 ATOM 34 N LIG 1 3.768 -0.395 1.890 0.00 0.00 -0.202 N ATOM 35 H LIG 1 3.364 -1.327 1.779 0.00 0.00 +0.175 HD BRANCH 34 36 ATOM 36 S LIG 1 5.438 -0.560 2.028 0.00 0.00 +0.044 S ATOM 37 O LIG 1 5.631 -1.863 2.632 0.00 0.00 -0.155 OA ATOM 38 O LIG 1 6.066 -0.231 0.767 0.00 0.00 -0.155 OA BRANCH 36 40 ATOM 39 C LIG 1 7.305 0.612 3.644 0.00 0.00 +0.030 C ATOM 40 C LIG 1 5.840 0.679 3.258 0.00 0.00 +0.185 C ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 9