REMARK Name = BDB039833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.709 1.733 -0.140 0.00 0.00 +0.298 C ATOM 2 N LIG 1 -1.867 2.008 0.595 0.00 0.00 -0.179 N ATOM 3 H LIG 1 -2.023 1.613 1.514 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 -0.624 1.996 -1.331 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 4.190 -1.165 1.640 0.00 0.00 +0.033 A ATOM 6 C LIG 1 3.451 -0.617 0.576 0.00 0.00 +0.070 A ATOM 7 C LIG 1 2.238 0.007 0.870 0.00 0.00 +0.138 A ATOM 8 C LIG 1 1.714 0.137 2.145 0.00 0.00 +0.021 A ATOM 9 C LIG 1 0.484 0.830 1.991 0.00 0.00 +0.063 A ATOM 10 C LIG 1 0.323 1.079 0.637 0.00 0.00 +0.192 A ATOM 11 C LIG 1 2.446 -0.386 3.218 0.00 0.00 +0.013 A ATOM 12 O LIG 1 1.403 0.574 -0.041 0.00 0.00 -0.450 OA ATOM 13 C LIG 1 3.671 -1.022 2.943 0.00 0.00 +0.024 A BRANCH 5 15 ATOM 14 C LIG 1 6.082 -1.680 0.149 0.00 0.00 +0.129 C ATOM 15 N LIG 1 5.430 -1.807 1.452 0.00 0.00 -0.336 N ATOM 16 C LIG 1 5.516 -3.147 2.042 0.00 0.00 +0.129 C ENDBRANCH 5 15 ENDBRANCH 1 10 BRANCH 2 17 ATOM 17 S LIG 1 -3.204 2.764 -0.026 0.00 0.00 +0.078 S ATOM 18 O LIG 1 -2.822 4.095 -0.440 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 -4.259 2.568 0.946 0.00 0.00 -0.150 OA BRANCH 17 20 ATOM 20 C LIG 1 -3.638 1.811 -1.457 0.00 0.00 +0.152 A ATOM 21 C LIG 1 -4.054 0.481 -1.328 0.00 0.00 +0.158 A ATOM 22 C LIG 1 -4.373 -0.247 -2.479 0.00 0.00 +0.069 A ATOM 23 C LIG 1 -4.320 0.362 -3.740 0.00 0.00 +0.063 A ATOM 24 CL LIG 1 -4.740 -0.603 -5.111 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 -3.932 1.701 -3.857 0.00 0.00 +0.061 A ATOM 26 CL LIG 1 -3.852 2.511 -5.380 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 -3.589 2.426 -2.715 0.00 0.00 +0.054 A BRANCH 21 28 ATOM 28 O LIG 1 -4.048 -0.108 -0.094 0.00 0.00 -0.404 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.299 -0.693 0.273 0.00 0.00 +0.575 C ATOM 30 F LIG 1 -5.316 -0.862 1.612 0.00 0.00 -0.133 F ATOM 31 F LIG 1 -6.336 0.091 -0.081 0.00 0.00 -0.133 F ATOM 32 F LIG 1 -5.433 -1.904 -0.306 0.00 0.00 -0.133 F ENDBRANCH 28 29 ENDBRANCH 21 28 ENDBRANCH 17 20 ENDBRANCH 2 17 TORSDOF 6