REMARK Name = BDB041554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.562 1.082 0.275 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.068 0.142 -0.618 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.474 -0.967 -0.913 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.132 0.734 -1.228 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.990 0.178 -2.161 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.084 0.945 -2.581 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.267 2.249 -2.054 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.384 2.801 -1.106 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.312 2.011 -0.701 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.225 2.306 0.286 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.026 1.955 2.717 0.00 0.00 +0.099 A ATOM 12 N LIG 1 -1.981 2.041 1.872 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -1.673 0.961 1.129 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -2.413 -0.217 1.214 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -3.511 -0.331 2.085 0.00 0.00 -0.028 A ATOM 16 C LIG 1 -3.796 0.810 2.852 0.00 0.00 +0.039 A BRANCH 15 17 ATOM 17 C LIG 1 -4.391 -1.661 2.214 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -3.761 -3.045 1.817 0.00 0.00 +0.022 C ATOM 19 C LIG 1 -4.482 -3.679 3.030 0.00 0.00 -0.012 C ATOM 20 C LIG 1 -3.726 -4.749 3.789 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -4.494 -2.268 3.664 0.00 0.00 +0.022 C BRANCH 17 22 ATOM 22 C LIG 1 -5.819 -1.407 1.562 0.00 0.00 +0.144 A ATOM 23 N LIG 1 -6.159 -1.390 0.236 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -5.324 -1.606 -0.913 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -7.490 -1.099 0.196 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -7.943 -0.934 1.417 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -6.889 -1.121 2.278 0.00 0.00 -0.134 NA ENDBRANCH 17 22 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 S LIG 1 -3.381 3.387 3.707 0.00 0.00 -0.106 S BRANCH 28 30 ATOM 29 C LIG 1 -3.201 5.214 1.628 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -4.201 4.417 2.447 0.00 0.00 +0.072 C ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 2.584 4.185 -0.550 0.00 0.00 +0.418 C ATOM 32 F LIG 1 1.542 5.010 -0.848 0.00 0.00 -0.166 F ATOM 33 F LIG 1 3.701 4.808 -1.014 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.686 4.190 0.807 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 4.071 0.387 -3.591 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 N LIG 1 5.444 0.298 -3.068 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 5.538 -0.625 -1.920 0.00 0.00 +0.088 C ATOM 38 C LIG 1 6.974 -1.114 -1.678 0.00 0.00 +0.000 C ATOM 39 C LIG 1 7.067 -1.939 -0.397 0.00 0.00 +0.009 C ATOM 40 C LIG 1 7.475 -1.920 -2.886 0.00 0.00 +0.006 C ATOM 41 C LIG 1 6.833 -1.462 -4.197 0.00 0.00 +0.016 C ATOM 42 C LIG 1 6.413 0.005 -4.135 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 8