REMARK Name = BDB058070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.656 0.640 0.177 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.444 1.481 -0.263 0.00 0.00 +0.237 C ATOM 3 N LIG 1 0.562 1.737 0.649 0.00 0.00 -0.288 N ATOM 4 C LIG 1 1.908 1.985 0.146 0.00 0.00 +0.162 C ATOM 5 C LIG 1 2.682 2.463 1.371 0.00 0.00 +0.033 C ATOM 6 C LIG 1 2.021 1.691 2.511 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.553 1.647 2.104 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -0.335 1.864 -1.433 0.00 0.00 -0.274 OA BRANCH 4 9 ATOM 9 C LIG 1 2.477 0.639 -0.374 0.00 0.00 +0.234 C ATOM 10 N LIG 1 3.652 0.767 -1.088 0.00 0.00 -0.307 N ATOM 11 H LIG 1 3.896 1.689 -1.423 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 1.940 -0.440 -0.122 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 4.337 -0.344 -1.715 0.00 0.00 +0.104 C ATOM 14 C LIG 1 4.766 -1.446 -0.788 0.00 0.00 -0.021 A ATOM 15 C LIG 1 4.619 -2.688 -1.419 0.00 0.00 -0.007 A ATOM 16 C LIG 1 4.995 -3.850 -0.776 0.00 0.00 +0.127 A ATOM 17 C LIG 1 5.514 -3.782 0.514 0.00 0.00 +0.038 A ATOM 18 C LIG 1 5.664 -2.539 1.148 0.00 0.00 +0.003 A ATOM 19 F LIG 1 4.875 -5.035 -1.388 0.00 0.00 -0.205 F ATOM 20 C LIG 1 4.088 -2.535 -2.808 0.00 0.00 +0.040 C ATOM 21 C LIG 1 5.295 -1.359 0.493 0.00 0.00 +0.006 A ATOM 22 C LIG 1 3.507 -1.113 -2.764 0.00 0.00 +0.032 C ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 24 ATOM 23 C LIG 1 -1.938 -1.723 0.868 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -1.127 -0.620 0.727 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -0.133 -0.786 0.562 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -3.159 -1.652 0.720 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -1.240 -3.034 1.334 0.00 0.00 +0.137 C ATOM 28 C LIG 1 0.145 -3.273 0.736 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -2.277 -4.606 -0.259 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -2.154 -4.189 1.135 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -3.082 -3.879 1.444 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 1 32 ATOM 32 C LIG 1 -2.595 1.391 1.132 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C LIG 1 -3.576 2.271 0.389 0.00 0.00 -0.045 A ATOM 34 C LIG 1 -4.802 1.742 -0.038 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -5.708 2.534 -0.746 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -5.392 3.863 -1.020 0.00 0.00 +0.159 A ATOM 37 C LIG 1 -4.164 4.393 -0.627 0.00 0.00 +0.049 A ATOM 38 C LIG 1 -3.259 3.601 0.082 0.00 0.00 +0.007 A BRANCH 36 39 ATOM 39 O LIG 1 -6.233 4.675 -1.729 0.00 0.00 -0.322 OA BRANCH 39 40 ATOM 40 S LIG 1 -7.718 4.985 -1.126 0.00 0.00 +0.292 S ATOM 41 F LIG 1 -7.565 4.993 0.460 0.00 0.00 -0.027 F ATOM 42 O LIG 1 -8.075 6.346 -1.475 0.00 0.00 -0.103 OA ATOM 43 O LIG 1 -8.600 3.874 -1.424 0.00 0.00 -0.103 OA ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 10