REMARK Name = BDB030434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.444 -1.542 1.852 0.00 0.00 -0.007 A ATOM 2 C LIG 1 -1.042 -0.326 2.179 0.00 0.00 +0.129 A ATOM 3 F LIG 1 -0.587 0.383 3.221 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -2.112 0.179 1.445 0.00 0.00 +0.062 A ATOM 5 C LIG 1 -2.627 -0.518 0.342 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.077 -1.790 0.048 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.976 -2.276 0.782 0.00 0.00 +0.021 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 -2.643 -2.617 -1.060 0.00 0.00 +0.243 C ATOM 9 O LIG 1 -3.303 -2.126 -1.968 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -2.457 -3.973 -1.003 0.00 0.00 -0.325 N ATOM 11 H LIG 1 -2.983 -4.504 -1.687 0.00 0.00 +0.145 HD ATOM 12 H LIG 1 -2.257 -4.440 -0.130 0.00 0.00 +0.145 HD ENDBRANCH 6 8 BRANCH 5 13 ATOM 13 N LIG 1 -3.697 0.019 -0.412 0.00 0.00 -0.312 N ATOM 14 H LIG 1 -4.029 -0.630 -1.139 0.00 0.00 +0.152 HD BRANCH 13 15 ATOM 15 C LIG 1 -3.992 1.349 -0.795 0.00 0.00 +0.067 A ATOM 16 C LIG 1 -5.266 1.633 -1.317 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -6.156 0.639 -1.468 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -5.646 2.921 -1.688 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -4.738 3.963 -1.538 0.00 0.00 +0.016 A ATOM 20 I LIG 1 -5.277 5.893 -2.084 0.00 0.00 -0.044 I ATOM 21 C LIG 1 -3.464 3.715 -1.027 0.00 0.00 +0.016 A ATOM 22 C LIG 1 -3.096 2.415 -0.657 0.00 0.00 +0.027 A ENDBRANCH 13 15 ENDBRANCH 5 13 BRANCH 1 23 ATOM 23 C LIG 1 0.765 -2.031 2.611 0.00 0.00 +0.076 C BRANCH 23 27 ATOM 24 C LIG 1 3.837 -0.342 1.163 0.00 0.00 +0.175 A ATOM 25 C LIG 1 2.666 -0.540 1.889 0.00 0.00 +0.168 A ATOM 26 F LIG 1 2.144 0.466 2.608 0.00 0.00 -0.202 F ATOM 27 C LIG 1 2.059 -1.794 1.877 0.00 0.00 -0.003 A ATOM 28 C LIG 1 2.670 -2.805 1.127 0.00 0.00 +0.026 A ATOM 29 C LIG 1 3.844 -2.516 0.440 0.00 0.00 +0.113 A ATOM 30 N LIG 1 4.442 -1.306 0.441 0.00 0.00 -0.236 NA BRANCH 24 31 ATOM 31 N LIG 1 4.444 0.942 1.088 0.00 0.00 -0.187 N ATOM 32 H LIG 1 4.267 1.465 1.945 0.00 0.00 +0.176 HD BRANCH 31 33 ATOM 33 S LIG 1 3.859 1.891 -0.161 0.00 0.00 +0.110 S ATOM 34 O LIG 1 4.485 3.186 -0.032 0.00 0.00 -0.138 OA ATOM 35 O LIG 1 2.423 1.773 -0.234 0.00 0.00 -0.138 OA BRANCH 33 37 ATOM 36 C LIG 1 5.949 1.143 -1.646 0.00 0.00 +0.129 C ATOM 37 N LIG 1 4.488 1.163 -1.525 0.00 0.00 -0.180 NA ATOM 38 H LIG 1 4.024 1.538 -2.351 0.00 0.00 +0.149 HD ENDBRANCH 33 37 ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 8