REMARK Name = BDB027459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.414 -0.357 -0.551 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.024 0.944 -0.205 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.873 1.976 -0.621 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -2.031 1.810 -1.305 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.410 0.547 -1.605 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -1.620 -0.545 -1.254 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.696 0.413 -2.324 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -4.133 1.422 -3.206 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -5.343 1.314 -3.898 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -6.138 0.193 -3.710 0.00 0.00 +0.123 A ATOM 11 F LIG 1 -7.297 0.084 -4.372 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.748 -0.817 -2.842 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -4.535 -0.706 -2.152 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 N LIG 1 1.180 1.160 0.501 0.00 0.00 -0.326 N ATOM 15 C LIG 1 2.284 1.532 -0.437 0.00 0.00 +0.133 C ATOM 16 C LIG 1 3.548 2.097 0.309 0.00 0.00 +0.076 C ATOM 17 C LIG 1 3.558 1.584 1.763 0.00 0.00 +0.031 C ATOM 18 C LIG 1 2.283 1.958 2.533 0.00 0.00 +0.021 C ATOM 19 C LIG 1 1.052 2.095 1.633 0.00 0.00 +0.105 C BRANCH 16 20 ATOM 20 C LIG 1 4.808 1.737 -0.471 0.00 0.00 +0.071 A ATOM 21 N LIG 1 5.126 2.510 -1.592 0.00 0.00 -0.231 NA ATOM 22 C LIG 1 6.230 2.055 -2.131 0.00 0.00 +0.167 A ATOM 23 CL LIG 1 6.933 2.765 -3.525 0.00 0.00 -0.054 Cl ATOM 24 S LIG 1 6.962 0.716 -1.392 0.00 0.00 -0.064 S ATOM 25 C LIG 1 5.706 0.710 -0.220 0.00 0.00 +0.073 A ENDBRANCH 16 20 BRANCH 16 26 ATOM 26 N LIG 1 3.504 3.584 0.364 0.00 0.00 -0.319 NA ATOM 27 H LIG 1 4.353 3.913 0.827 0.00 0.00 +0.119 HD ATOM 28 H LIG 1 3.611 3.915 -0.602 0.00 0.00 +0.119 HD ENDBRANCH 16 26 ENDBRANCH 2 14 BRANCH 1 29 ATOM 29 C LIG 1 0.387 -1.569 -0.146 0.00 0.00 +0.161 C BRANCH 29 34 ATOM 30 C LIG 1 -2.024 -4.320 3.027 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -1.113 -3.338 2.602 0.00 0.00 +0.147 A ATOM 32 N LIG 1 -0.249 -2.507 3.290 0.00 0.00 -0.231 NA ATOM 33 C LIG 1 0.348 -1.798 2.354 0.00 0.00 +0.202 A ATOM 34 N LIG 1 -0.097 -2.127 1.101 0.00 0.00 -0.310 N ATOM 35 C LIG 1 -1.034 -3.115 1.236 0.00 0.00 +0.166 A ATOM 36 N LIG 1 -1.729 -3.736 0.268 0.00 0.00 -0.216 NA ATOM 37 C LIG 1 -2.570 -4.650 0.795 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -2.762 -4.965 2.095 0.00 0.00 -0.219 NA BRANCH 30 39 ATOM 39 N LIG 1 -2.217 -4.651 4.363 0.00 0.00 -0.341 N ATOM 40 H LIG 1 -1.914 -3.921 4.999 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -3.128 -5.062 4.521 0.00 0.00 +0.144 HD ENDBRANCH 30 39 ENDBRANCH 29 34 ENDBRANCH 1 29 TORSDOF 7