REMARK Name = BDB030349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.351 1.791 0.851 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.582 2.441 0.858 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -1.630 3.764 1.077 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.768 1.744 0.628 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -3.911 2.448 0.616 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.778 0.361 0.369 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.522 -0.291 0.297 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.336 0.414 0.580 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.434 -1.737 -0.070 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -2.397 -2.486 0.046 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -0.256 -2.199 -0.589 0.00 0.00 -0.325 N ATOM 12 H LIG 1 0.434 -1.584 -1.021 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -0.282 -3.138 -0.966 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -3.985 -0.350 0.148 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -3.817 -1.320 -0.157 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.248 -0.270 0.781 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -6.337 -0.944 0.200 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -6.147 -1.665 -0.918 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -7.617 -0.896 0.744 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -7.831 -0.156 1.902 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -9.729 -0.071 2.741 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -6.774 0.525 2.504 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -5.492 0.472 1.942 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 0.933 2.555 1.071 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 3.305 1.652 -1.728 0.00 0.00 +0.175 A ATOM 26 C LIG 1 2.683 1.640 -0.485 0.00 0.00 +0.168 A ATOM 27 F LIG 1 2.924 0.656 0.394 0.00 0.00 -0.202 F ATOM 28 C LIG 1 1.762 2.639 -0.185 0.00 0.00 -0.003 A ATOM 29 C LIG 1 1.558 3.648 -1.132 0.00 0.00 +0.026 A ATOM 30 C LIG 1 2.274 3.602 -2.325 0.00 0.00 +0.113 A ATOM 31 N LIG 1 3.143 2.617 -2.651 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 4.130 0.596 -2.182 0.00 0.00 -0.187 N ATOM 33 H LIG 1 4.590 0.912 -3.037 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 3.289 -0.805 -2.559 0.00 0.00 +0.110 S ATOM 35 O LIG 1 3.429 -0.998 -3.981 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 2.008 -0.869 -1.894 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 4.308 -1.920 -1.847 0.00 0.00 -0.177 NA ATOM 38 H LIG 1 5.174 -2.022 -2.372 0.00 0.00 +0.149 HD BRANCH 37 39 ATOM 39 C LIG 1 4.436 -1.909 -0.384 0.00 0.00 +0.107 C BRANCH 39 41 ATOM 40 C LIG 1 5.352 -3.214 1.564 0.00 0.00 +0.005 C ATOM 41 C LIG 1 5.206 -3.152 0.053 0.00 0.00 +0.013 C ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 10