REMARK Name = BDB016548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.852 0.047 0.462 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.525 0.422 0.102 0.00 0.00 +0.059 A ATOM 3 C LIG 1 0.041 -0.092 -1.066 0.00 0.00 +0.065 A ATOM 4 C LIG 1 1.337 0.264 -1.474 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.088 1.133 -0.688 0.00 0.00 +0.106 A ATOM 6 C LIG 1 1.550 1.657 0.485 0.00 0.00 +0.030 A ATOM 7 C LIG 1 -0.729 -1.039 -1.885 0.00 0.00 +0.265 A ATOM 8 O LIG 1 -0.232 -1.473 -2.922 0.00 0.00 -0.267 OA ATOM 9 N LIG 1 -1.983 -1.393 -1.419 0.00 0.00 -0.256 N ATOM 10 C LIG 1 0.255 1.298 0.876 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -2.582 -0.883 -0.277 0.00 0.00 +0.333 A ATOM 12 O LIG 1 -3.719 -1.224 0.062 0.00 0.00 -0.246 OA ENDROOT BRANCH 5 13 ATOM 13 S LIG 1 3.716 1.609 -1.204 0.00 0.00 +0.059 S ATOM 14 O LIG 1 4.048 2.853 -0.542 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 3.794 1.467 -2.640 0.00 0.00 -0.153 OA BRANCH 13 16 ATOM 16 N LIG 1 4.640 0.347 -0.537 0.00 0.00 -0.181 NA ATOM 17 H LIG 1 4.860 -0.307 -1.297 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 5.906 0.777 0.131 0.00 0.00 +0.068 C ATOM 19 C LIG 1 5.866 1.277 1.558 0.00 0.00 +0.028 C ATOM 20 C LIG 1 6.403 -0.093 1.268 0.00 0.00 +0.028 C BRANCH 18 21 ATOM 21 C LIG 1 6.950 1.344 -0.814 0.00 0.00 +0.237 C ATOM 22 F LIG 1 7.125 0.445 -1.825 0.00 0.00 -0.247 F ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 5 13 BRANCH 1 23 ATOM 23 C LIG 1 -2.497 0.601 1.659 0.00 0.00 +0.171 C BRANCH 23 27 ATOM 24 C LIG 1 -3.422 5.804 2.266 0.00 0.00 +0.073 C ATOM 25 C LIG 1 -3.368 4.402 1.772 0.00 0.00 +0.076 A ATOM 26 S LIG 1 -2.584 3.191 2.692 0.00 0.00 -0.075 S ATOM 27 C LIG 1 -2.933 2.027 1.469 0.00 0.00 +0.032 A ATOM 28 C LIG 1 -3.668 2.636 0.460 0.00 0.00 +0.051 A ATOM 29 C LIG 1 -4.237 2.009 -0.761 0.00 0.00 +0.066 C ATOM 30 N LIG 1 -3.891 3.994 0.639 0.00 0.00 -0.249 NA ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 9 31 ATOM 31 C LIG 1 -2.721 -2.386 -2.188 0.00 0.00 +0.168 C BRANCH 31 32 ATOM 32 C LIG 1 -2.391 -3.748 -1.679 0.00 0.00 +0.010 A ATOM 33 C LIG 1 -3.034 -4.478 -0.698 0.00 0.00 +0.113 A ATOM 34 N LIG 1 -2.360 -5.657 -0.591 0.00 0.00 -0.274 N ATOM 35 C LIG 1 -2.655 -6.751 0.301 0.00 0.00 +0.172 C ATOM 36 N LIG 1 -1.315 -5.753 -1.433 0.00 0.00 -0.180 NA ATOM 37 C LIG 1 -1.337 -4.593 -2.095 0.00 0.00 +0.139 A ENDBRANCH 31 32 ENDBRANCH 9 31 TORSDOF 8