REMARK Name = BDB030063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.514 -0.811 2.747 0.00 0.00 -0.228 N ATOM 2 H LIG 1 -0.328 -0.115 3.471 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 0.247 -0.823 1.590 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -0.157 -1.374 0.566 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.564 -0.134 1.615 0.00 0.00 +0.075 A ATOM 6 C LIG 1 2.018 0.580 2.723 0.00 0.00 +0.154 A ATOM 7 F LIG 1 1.260 0.670 3.828 0.00 0.00 -0.203 F ATOM 8 C LIG 1 3.260 1.211 2.692 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 3.824 2.090 4.063 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 4.066 1.140 1.553 0.00 0.00 +0.033 A ATOM 11 C LIG 1 3.631 0.431 0.427 0.00 0.00 +0.004 A ATOM 12 C LIG 1 2.377 -0.203 0.471 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 4.437 0.330 -0.781 0.00 0.00 +0.089 A ATOM 14 N LIG 1 4.049 -0.408 -1.877 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 5.009 -0.266 -2.762 0.00 0.00 +0.199 A ATOM 16 N LIG 1 6.003 0.534 -2.286 0.00 0.00 -0.339 N ATOM 17 C LIG 1 7.206 0.906 -2.986 0.00 0.00 +0.150 C ATOM 18 C LIG 1 5.658 0.927 -1.021 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 -1.996 -1.163 2.554 0.00 0.00 -0.108 NA ATOM 20 H LIG 1 -2.105 -1.851 1.795 0.00 0.00 +0.172 HD BRANCH 19 21 ATOM 21 S LIG 1 -3.014 0.199 2.285 0.00 0.00 +0.074 S ATOM 22 O LIG 1 -2.168 1.351 2.042 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 -4.011 0.212 3.334 0.00 0.00 -0.152 OA BRANCH 21 26 ATOM 24 C LIG 1 -5.713 -1.139 -0.421 0.00 0.00 +0.122 A ATOM 25 C LIG 1 -5.088 -0.792 0.779 0.00 0.00 +0.074 A ATOM 26 C LIG 1 -3.803 -0.244 0.762 0.00 0.00 +0.110 A ATOM 27 C LIG 1 -3.138 -0.020 -0.445 0.00 0.00 +0.029 A ATOM 28 C LIG 1 -3.762 -0.366 -1.641 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -5.045 -0.924 -1.630 0.00 0.00 +0.046 A BRANCH 24 31 ATOM 30 C LIG 1 -7.646 -2.045 -1.469 0.00 0.00 +0.277 C ATOM 31 O LIG 1 -6.963 -1.674 -0.278 0.00 0.00 -0.495 OA ENDBRANCH 24 31 ENDBRANCH 21 26 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6