REMARK Name = BDB030398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.244 -0.564 2.086 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.753 0.695 2.405 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.006 1.551 3.118 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.036 1.081 2.013 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.471 2.288 2.409 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.873 0.226 1.279 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.355 -1.052 0.955 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.067 -1.444 1.371 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.189 -2.021 0.190 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -4.410 -2.031 0.283 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -2.538 -2.882 -0.651 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -1.596 -2.707 -0.971 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -3.133 -3.433 -1.259 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.153 0.608 0.819 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.786 -0.190 0.674 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.729 1.836 0.447 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -6.131 1.944 0.408 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -6.881 0.867 0.693 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -6.778 3.132 0.079 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -6.016 4.255 -0.219 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -6.952 6.042 -0.713 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -4.623 4.185 -0.189 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -3.988 2.981 0.144 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 1.139 -0.969 2.539 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 3.398 -0.880 -0.539 0.00 0.00 +0.084 A ATOM 26 C LIG 1 2.568 -0.485 0.515 0.00 0.00 +0.149 A ATOM 27 F LIG 1 2.257 0.815 0.644 0.00 0.00 -0.203 F ATOM 28 C LIG 1 2.044 -1.417 1.418 0.00 0.00 -0.006 A ATOM 29 C LIG 1 2.378 -2.768 1.251 0.00 0.00 +0.007 A ATOM 30 C LIG 1 3.213 -3.168 0.203 0.00 0.00 +0.002 A ATOM 31 C LIG 1 3.726 -2.225 -0.690 0.00 0.00 +0.027 A BRANCH 25 32 ATOM 32 N LIG 1 3.956 0.118 -1.412 0.00 0.00 -0.204 N ATOM 33 H LIG 1 3.398 0.977 -1.377 0.00 0.00 +0.175 HD BRANCH 32 34 ATOM 34 S LIG 1 5.537 0.584 -1.059 0.00 0.00 +0.109 S ATOM 35 O LIG 1 5.828 1.747 -1.861 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 5.745 0.578 0.367 0.00 0.00 -0.138 OA BRANCH 34 38 ATOM 37 C LIG 1 6.421 -0.816 -3.156 0.00 0.00 +0.129 C ATOM 38 N LIG 1 6.408 -0.702 -1.692 0.00 0.00 -0.180 NA ATOM 39 H LIG 1 7.347 -0.679 -1.292 0.00 0.00 +0.149 HD ENDBRANCH 34 38 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 8