REMARK Name = BDB059230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.064 0.809 -0.531 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 -0.965 0.799 0.016 0.00 0.00 +0.259 C ATOM 3 N LIG 1 -0.807 1.033 1.373 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -0.021 0.593 1.853 0.00 0.00 +0.171 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.266 0.476 -0.752 0.00 0.00 +0.041 A ATOM 6 C LIG 1 1.540 0.881 -0.323 0.00 0.00 +0.021 A ATOM 7 C LIG 1 2.691 0.557 -1.067 0.00 0.00 -0.014 A ATOM 8 C LIG 1 2.530 -0.176 -2.252 0.00 0.00 +0.047 A ATOM 9 C LIG 1 1.261 -0.559 -2.678 0.00 0.00 +0.125 A ATOM 10 F LIG 1 1.133 -1.251 -3.817 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.129 -0.237 -1.944 0.00 0.00 +0.051 A BRANCH 7 12 ATOM 12 C LIG 1 4.026 0.978 -0.614 0.00 0.00 -0.018 A ATOM 13 C LIG 1 4.308 2.328 -0.347 0.00 0.00 +0.008 A ATOM 14 C LIG 1 5.575 2.728 0.086 0.00 0.00 +0.001 A ATOM 15 C LIG 1 6.582 1.782 0.260 0.00 0.00 +0.000 A ATOM 16 C LIG 1 6.324 0.439 -0.000 0.00 0.00 +0.001 A ATOM 17 C LIG 1 5.057 0.041 -0.434 0.00 0.00 +0.008 A ENDBRANCH 7 12 ENDBRANCH 2 5 BRANCH 3 18 ATOM 18 N LIG 1 -2.104 1.016 2.200 0.00 0.00 -0.108 NA ATOM 19 H LIG 1 -2.894 1.427 1.679 0.00 0.00 +0.172 HD BRANCH 18 20 ATOM 20 S LIG 1 -2.527 -0.537 2.807 0.00 0.00 +0.076 S ATOM 21 O LIG 1 -3.268 -0.368 4.036 0.00 0.00 -0.152 OA ATOM 22 O LIG 1 -1.308 -1.327 2.768 0.00 0.00 -0.152 OA BRANCH 20 23 ATOM 23 C LIG 1 -3.629 -1.184 1.601 0.00 0.00 +0.145 A ATOM 24 C LIG 1 -4.712 -0.415 1.202 0.00 0.00 +0.191 A ATOM 25 F LIG 1 -4.896 0.813 1.710 0.00 0.00 -0.200 F ATOM 26 C LIG 1 -5.594 -0.909 0.244 0.00 0.00 +0.154 A ATOM 27 C LIG 1 -5.396 -2.172 -0.314 0.00 0.00 +0.048 A ATOM 28 C LIG 1 -4.303 -2.943 0.091 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -3.414 -2.452 1.050 0.00 0.00 +0.032 A BRANCH 26 30 ATOM 30 O LIG 1 -6.652 -0.135 -0.139 0.00 0.00 -0.504 OA ATOM 31 H LIG 1 -7.147 -0.590 -0.840 0.00 0.00 +0.292 HD ENDBRANCH 26 30 ENDBRANCH 20 23 ENDBRANCH 18 20 ENDBRANCH 3 18 TORSDOF 6