REMARK Name = BDB062071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.499 -0.477 -0.401 0.00 0.00 +0.056 A ATOM 2 C LIG 1 1.160 0.876 -0.456 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -0.184 1.251 -0.470 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -1.197 0.281 -0.465 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -0.856 -1.071 -0.428 0.00 0.00 +0.030 A ATOM 6 C LIG 1 0.489 -1.447 -0.393 0.00 0.00 +0.027 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 2.865 -0.939 -0.417 0.00 0.00 -0.189 N BRANCH 7 8 ATOM 8 S LIG 1 3.795 -0.352 0.910 0.00 0.00 +0.075 S ATOM 9 O LIG 1 4.317 0.952 0.557 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 3.028 -0.534 2.126 0.00 0.00 -0.150 OA BRANCH 8 15 ATOM 11 C LIG 1 8.371 -4.331 1.162 0.00 0.00 +0.044 C ATOM 12 C LIG 1 7.248 -3.336 1.124 0.00 0.00 -0.050 A ATOM 13 C LIG 1 5.954 -3.715 1.507 0.00 0.00 +0.005 A ATOM 14 C LIG 1 4.902 -2.800 1.445 0.00 0.00 +0.029 A ATOM 15 C LIG 1 5.145 -1.504 0.981 0.00 0.00 +0.109 A ATOM 16 C LIG 1 6.428 -1.111 0.597 0.00 0.00 +0.029 A ATOM 17 C LIG 1 7.474 -2.033 0.659 0.00 0.00 +0.005 A ENDBRANCH 8 15 ENDBRANCH 7 8 BRANCH 7 18 ATOM 18 C LIG 1 3.580 -1.013 -1.739 0.00 0.00 +0.203 C ATOM 19 C LIG 1 2.696 -1.550 -2.867 0.00 0.00 +0.042 C BRANCH 18 20 ATOM 20 C LIG 1 4.293 0.243 -2.200 0.00 0.00 +0.327 C ATOM 21 O LIG 1 5.505 0.368 -2.302 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 3.479 1.268 -2.517 0.00 0.00 -0.479 OA ATOM 23 H LIG 1 4.093 2.010 -2.705 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 7 18 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 O LIG 1 -0.535 2.572 -0.577 0.00 0.00 -0.485 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.206 3.300 0.611 0.00 0.00 +0.264 C BRANCH 25 26 ATOM 26 C LIG 1 -1.068 4.539 0.639 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -2.178 4.615 1.494 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -2.993 5.748 1.495 0.00 0.00 +0.039 A ATOM 29 C LIG 1 -2.701 6.802 0.639 0.00 0.00 +0.123 A ATOM 30 F LIG 1 -3.486 7.888 0.636 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -1.609 6.746 -0.220 0.00 0.00 +0.039 A ATOM 32 C LIG 1 -0.794 5.613 -0.223 0.00 0.00 +0.010 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 BRANCH 4 33 ATOM 33 N LIG 1 -2.572 0.684 -0.503 0.00 0.00 -0.186 N BRANCH 33 34 ATOM 34 S LIG 1 -3.388 0.831 0.970 0.00 0.00 +0.076 S ATOM 35 O LIG 1 -4.448 1.811 0.868 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 -2.419 0.933 2.045 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 -4.173 -0.760 1.149 0.00 0.00 +0.109 A ATOM 38 C LIG 1 -5.469 -0.951 0.665 0.00 0.00 +0.029 A ATOM 39 C LIG 1 -6.093 -2.188 0.835 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -5.441 -3.226 1.515 0.00 0.00 -0.050 A ATOM 41 C LIG 1 -6.105 -4.562 1.673 0.00 0.00 +0.044 C ATOM 42 C LIG 1 -4.147 -3.015 2.011 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -3.518 -1.781 1.843 0.00 0.00 +0.029 A ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 44 ATOM 44 C LIG 1 -3.198 0.921 -1.827 0.00 0.00 +0.203 C ATOM 45 C LIG 1 -3.577 -0.399 -2.500 0.00 0.00 +0.042 C BRANCH 44 46 ATOM 46 C LIG 1 -4.385 1.864 -1.829 0.00 0.00 +0.327 C ATOM 47 O LIG 1 -5.562 1.551 -1.938 0.00 0.00 -0.249 OA BRANCH 46 48 ATOM 48 O LIG 1 -4.023 3.155 -1.678 0.00 0.00 -0.479 OA ATOM 49 H LIG 1 -4.857 3.630 -1.482 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 44 46 ENDBRANCH 33 44 ENDBRANCH 4 33 TORSDOF 15