REMARK Name = BDB030347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.165 0.182 -0.964 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.456 -1.181 -0.880 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.390 -2.069 -1.425 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.601 -1.643 -0.229 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.772 -2.971 -0.141 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.515 -0.760 0.366 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.227 0.623 0.262 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.062 1.086 -0.383 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.146 1.619 0.879 0.00 0.00 +0.246 C ATOM 10 N LIG 1 -3.369 2.770 0.147 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -3.063 2.810 -0.817 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -3.664 1.373 1.963 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -4.268 3.784 0.600 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -3.748 4.989 1.333 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -4.290 5.137 -0.058 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -3.707 -1.183 0.993 0.00 0.00 -0.309 N ATOM 17 H LIG 1 -4.016 -0.547 1.742 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 -4.539 -2.308 0.853 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.381 -2.669 1.919 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -5.388 -1.919 3.033 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -6.216 -3.783 1.866 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -6.220 -4.567 0.719 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -7.454 -6.234 0.608 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -5.399 -4.238 -0.359 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -4.565 -3.114 -0.289 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 26 ATOM 26 C LIG 1 1.098 0.658 -1.639 0.00 0.00 +0.076 C BRANCH 26 30 ATOM 27 C LIG 1 4.470 -0.693 -0.556 0.00 0.00 +0.173 A ATOM 28 C LIG 1 3.326 -0.476 -1.318 0.00 0.00 +0.168 A ATOM 29 F LIG 1 3.172 -1.099 -2.496 0.00 0.00 -0.202 F ATOM 30 C LIG 1 2.349 0.396 -0.842 0.00 0.00 -0.003 A ATOM 31 C LIG 1 2.581 1.023 0.389 0.00 0.00 +0.026 A ATOM 32 C LIG 1 3.759 0.746 1.075 0.00 0.00 +0.113 A ATOM 33 N LIG 1 4.716 -0.096 0.626 0.00 0.00 -0.236 NA BRANCH 27 34 ATOM 34 N LIG 1 5.520 -1.512 -1.038 0.00 0.00 -0.202 N ATOM 35 H LIG 1 5.217 -2.208 -1.719 0.00 0.00 +0.175 HD BRANCH 34 36 ATOM 36 S LIG 1 6.817 -0.655 -1.683 0.00 0.00 +0.044 S ATOM 37 O LIG 1 7.464 -1.585 -2.587 0.00 0.00 -0.155 OA ATOM 38 O LIG 1 6.363 0.635 -2.155 0.00 0.00 -0.155 OA BRANCH 36 40 ATOM 39 C LIG 1 9.193 0.200 -0.638 0.00 0.00 +0.030 C ATOM 40 C LIG 1 7.877 -0.448 -0.254 0.00 0.00 +0.185 C ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 9