REMARK Name = BDB037155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.893 -2.060 0.605 0.00 0.00 -0.181 N ATOM 2 H LIG 1 -0.182 -2.764 0.462 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.617 -0.734 0.944 0.00 0.00 +0.263 C ATOM 4 O LIG 1 -1.481 0.116 1.087 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.823 -0.381 1.098 0.00 0.00 +0.042 A ATOM 6 C LIG 1 1.132 0.789 1.813 0.00 0.00 +0.059 A ATOM 7 C LIG 1 2.459 1.196 1.992 0.00 0.00 +0.126 A ATOM 8 C LIG 1 3.498 0.419 1.452 0.00 0.00 +0.016 A ATOM 9 C LIG 1 3.184 -0.749 0.734 0.00 0.00 +0.010 A ATOM 10 C LIG 1 1.859 -1.148 0.555 0.00 0.00 +0.013 A BRANCH 7 11 ATOM 11 O LIG 1 2.843 2.327 2.664 0.00 0.00 -0.495 OA ATOM 12 C LIG 1 1.817 3.135 3.234 0.00 0.00 +0.277 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 C LIG 1 4.949 0.827 1.589 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 N LIG 1 5.466 1.357 0.336 0.00 0.00 -0.267 N ATOM 15 N LIG 1 6.213 0.574 -0.473 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 6.500 1.370 -1.505 0.00 0.00 +0.134 A ATOM 17 C LIG 1 5.953 2.657 -1.361 0.00 0.00 +0.041 A ATOM 18 C LIG 1 5.289 2.620 -0.158 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -2.420 -2.659 0.297 0.00 0.00 +0.082 S ATOM 20 O LIG 1 -3.173 -2.519 1.523 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -2.188 -3.968 -0.282 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 -4.322 -1.056 -0.925 0.00 0.00 +0.151 A ATOM 23 C LIG 1 -3.047 -1.633 -1.006 0.00 0.00 +0.192 A ATOM 24 C LIG 1 -2.248 -1.409 -2.143 0.00 0.00 +0.160 A ATOM 25 C LIG 1 -2.692 -0.547 -3.150 0.00 0.00 +0.048 A ATOM 26 C LIG 1 -3.957 0.028 -3.067 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -4.776 -0.244 -1.972 0.00 0.00 +0.048 A BRANCH 22 28 ATOM 28 O LIG 1 -5.151 -1.388 0.109 0.00 0.00 -0.490 OA BRANCH 28 30 ATOM 29 C LIG 1 -4.878 0.545 1.592 0.00 0.00 +0.048 C ATOM 30 C LIG 1 -5.824 -0.309 0.765 0.00 0.00 +0.226 C ENDBRANCH 28 30 ENDBRANCH 22 28 BRANCH 24 31 ATOM 31 O LIG 1 -1.007 -1.979 -2.237 0.00 0.00 -0.404 OA BRANCH 31 32 ATOM 32 C LIG 1 -0.872 -2.847 -3.365 0.00 0.00 +0.575 C ATOM 33 F LIG 1 -1.968 -3.612 -3.546 0.00 0.00 -0.133 F ATOM 34 F LIG 1 0.190 -3.654 -3.149 0.00 0.00 -0.133 F ATOM 35 F LIG 1 -0.631 -2.131 -4.485 0.00 0.00 -0.133 F ENDBRANCH 31 32 ENDBRANCH 24 31 ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 10