REMARK Name = BDB053862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.289 1.448 0.747 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -2.279 1.448 -0.228 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -2.732 2.529 -0.639 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.888 0.172 -0.821 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -3.899 -0.588 0.091 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -3.698 -2.115 -0.071 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -3.507 -2.565 -1.520 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -2.543 -1.779 -2.284 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -1.862 -2.388 -2.735 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -1.867 -0.744 -1.502 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -5.341 -0.087 -0.129 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -6.382 -0.899 -0.612 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -7.669 -0.384 -0.786 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -8.634 -1.187 -1.253 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -7.952 0.938 -0.480 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -9.189 1.425 -0.648 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -6.952 1.764 0.011 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -5.662 1.253 0.189 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -3.624 -0.344 1.485 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -4.452 -0.477 1.980 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 -1.032 2.714 1.421 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -0.254 3.809 0.735 0.00 0.00 +0.024 C ATOM 23 C LIG 1 0.312 3.146 1.952 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 -0.661 0.267 1.345 0.00 0.00 +0.145 C BRANCH 24 32 ATOM 25 N LIG 1 2.500 0.010 -0.591 0.00 0.00 -0.346 N ATOM 26 C LIG 1 2.775 -0.942 0.383 0.00 0.00 +0.057 A ATOM 27 C LIG 1 1.651 -0.938 1.236 0.00 0.00 +0.040 A ATOM 28 C LIG 1 1.639 -1.779 2.365 0.00 0.00 +0.133 A ATOM 29 C LIG 1 2.712 -2.608 2.646 0.00 0.00 +0.039 A ATOM 30 C LIG 1 3.805 -2.623 1.793 0.00 0.00 +0.010 A ATOM 31 F LIG 1 0.578 -1.792 3.185 0.00 0.00 -0.205 F ATOM 32 C LIG 1 0.683 -0.015 0.725 0.00 0.00 -0.002 A ATOM 33 C LIG 1 3.878 -1.812 0.631 0.00 0.00 -0.002 A ATOM 34 C LIG 1 1.235 0.516 -0.419 0.00 0.00 +0.092 A BRANCH 25 35 ATOM 35 C LIG 1 3.359 0.496 -1.661 0.00 0.00 +0.124 C BRANCH 35 36 ATOM 36 C LIG 1 4.407 1.502 -1.191 0.00 0.00 +0.049 C BRANCH 36 37 ATOM 37 C LIG 1 3.798 2.827 -0.730 0.00 0.00 +0.161 C BRANCH 37 39 ATOM 38 C LIG 1 5.399 3.686 0.807 0.00 0.00 +0.193 C ATOM 39 O LIG 1 4.824 3.790 -0.491 0.00 0.00 -0.383 OA ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 BRANCH 33 40 ATOM 40 C LIG 1 5.108 -1.977 -0.231 0.00 0.00 +0.202 C BRANCH 40 41 ATOM 41 S LIG 1 5.009 -3.467 -1.227 0.00 0.00 -0.030 S ATOM 42 O LIG 1 5.234 -4.614 -0.367 0.00 0.00 -0.174 OA ATOM 43 O LIG 1 5.855 -3.253 -2.388 0.00 0.00 -0.174 OA ATOM 44 C LIG 1 3.335 -3.567 -1.824 0.00 0.00 +0.194 C ENDBRANCH 40 41 ENDBRANCH 33 40 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 12