REMARK Name = BDB049993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.682 -0.910 -1.593 0.00 0.00 +0.005 A ATOM 2 C LIG 1 -1.783 -1.738 -1.394 0.00 0.00 +0.165 A ATOM 3 F LIG 1 -1.639 -3.068 -1.484 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -3.042 -1.210 -1.106 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -4.061 -2.074 -0.972 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -3.265 0.175 -1.010 0.00 0.00 +0.084 A ATOM 7 C LIG 1 -2.154 1.020 -1.244 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -0.884 0.476 -1.526 0.00 0.00 +0.024 A ENDROOT BRANCH 6 9 ATOM 9 N LIG 1 -4.519 0.716 -0.650 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -4.644 1.683 -0.971 0.00 0.00 +0.152 HD BRANCH 9 11 ATOM 11 C LIG 1 -5.564 0.289 0.189 0.00 0.00 +0.067 A ATOM 12 C LIG 1 -6.816 0.923 0.084 0.00 0.00 +0.145 A ATOM 13 F LIG 1 -6.962 1.942 -0.780 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -7.913 0.542 0.851 0.00 0.00 +0.054 A ATOM 15 C LIG 1 -7.772 -0.507 1.752 0.00 0.00 +0.016 A ATOM 16 I LIG 1 -9.390 -1.100 2.911 0.00 0.00 -0.044 I ATOM 17 C LIG 1 -6.547 -1.159 1.883 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -5.452 -0.762 1.103 0.00 0.00 +0.027 A ENDBRANCH 9 11 ENDBRANCH 6 9 BRANCH 7 19 ATOM 19 C LIG 1 -2.220 2.507 -1.202 0.00 0.00 +0.339 C ATOM 20 O LIG 1 -1.266 3.256 -1.104 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.466 2.999 -1.342 0.00 0.00 -0.477 OA ATOM 22 H LIG 1 -3.331 3.972 -1.331 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 7 19 BRANCH 1 23 ATOM 23 C LIG 1 0.670 -1.488 -1.923 0.00 0.00 +0.119 C BRANCH 23 24 ATOM 24 N LIG 1 1.706 -0.939 -1.049 0.00 0.00 -0.308 NA ATOM 25 H LIG 1 1.510 -1.208 -0.086 0.00 0.00 +0.123 HD BRANCH 24 26 ATOM 26 C LIG 1 3.025 -1.450 -1.416 0.00 0.00 +0.116 C BRANCH 26 30 ATOM 27 C LIG 1 6.016 0.165 1.229 0.00 0.00 +0.088 A ATOM 28 C LIG 1 5.453 0.978 0.243 0.00 0.00 +0.027 A ATOM 29 C LIG 1 4.483 0.450 -0.608 0.00 0.00 +0.007 A ATOM 30 C LIG 1 4.082 -0.891 -0.492 0.00 0.00 -0.033 A ATOM 31 C LIG 1 4.666 -1.696 0.499 0.00 0.00 +0.007 A ATOM 32 C LIG 1 5.636 -1.173 1.355 0.00 0.00 +0.027 A BRANCH 27 34 ATOM 33 C LIG 1 6.298 1.606 3.592 0.00 0.00 +0.200 C ATOM 34 S LIG 1 7.254 0.837 2.311 0.00 0.00 -0.006 S ATOM 35 O LIG 1 7.976 -0.276 2.899 0.00 0.00 -0.170 OA ATOM 36 O LIG 1 7.955 1.875 1.581 0.00 0.00 -0.170 OA ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 9