REMARK Name = BDB054599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.976 -1.255 -1.584 0.00 0.00 -0.004 A ATOM 2 C LIG 1 1.758 -1.413 -0.428 0.00 0.00 +0.137 A ATOM 3 C LIG 1 2.358 -0.298 0.169 0.00 0.00 +0.092 A ATOM 4 C LIG 1 2.225 0.975 -0.393 0.00 0.00 +0.124 A ATOM 5 C LIG 1 1.504 1.126 -1.574 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.881 0.021 -2.162 0.00 0.00 +0.011 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.229 -2.411 -2.213 0.00 0.00 +0.051 C BRANCH 7 8 ATOM 8 C LIG 1 -0.946 -2.943 -1.373 0.00 0.00 +0.078 C ATOM 9 C LIG 1 -1.740 -3.994 -2.147 0.00 0.00 +0.017 C BRANCH 8 12 ATOM 10 N LIG 1 -2.367 -0.966 -1.859 0.00 0.00 -0.190 N ATOM 11 H LIG 1 -2.088 -1.035 -2.832 0.00 0.00 +0.176 HD ATOM 12 C LIG 1 -1.887 -1.851 -0.884 0.00 0.00 +0.235 C ATOM 13 O LIG 1 -2.200 -1.751 0.294 0.00 0.00 -0.274 OA BRANCH 10 14 ATOM 14 S LIG 1 -3.434 0.272 -1.583 0.00 0.00 +0.045 S ATOM 15 O LIG 1 -3.427 1.018 -2.826 0.00 0.00 -0.155 OA ATOM 16 O LIG 1 -4.659 -0.289 -1.063 0.00 0.00 -0.155 OA BRANCH 14 17 ATOM 17 C LIG 1 -2.609 1.265 -0.336 0.00 0.00 +0.188 C BRANCH 17 18 ATOM 18 C LIG 1 -3.217 2.656 -0.179 0.00 0.00 +0.024 C BRANCH 18 19 ATOM 19 C LIG 1 -4.658 2.703 0.340 0.00 0.00 +0.001 C BRANCH 19 21 ATOM 20 C LIG 1 -6.252 2.246 2.235 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -4.834 2.063 1.717 0.00 0.00 -0.003 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 10 14 ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 O LIG 1 1.855 -2.688 0.092 0.00 0.00 -0.436 OA BRANCH 22 23 ATOM 23 C LIG 1 3.045 -3.015 0.707 0.00 0.00 +0.239 A ATOM 24 C LIG 1 4.130 -3.479 -0.033 0.00 0.00 +0.103 A ATOM 25 CL LIG 1 4.092 -3.647 -1.745 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 5.288 -3.834 0.657 0.00 0.00 +0.039 A ATOM 27 C LIG 1 5.328 -3.727 2.054 0.00 0.00 +0.074 A ATOM 28 C LIG 1 4.182 -3.283 2.700 0.00 0.00 +0.127 A ATOM 29 N LIG 1 3.044 -2.930 2.061 0.00 0.00 -0.219 NA BRANCH 27 30 ATOM 30 C LIG 1 6.534 -4.119 2.850 0.00 0.00 +0.419 C ATOM 31 F LIG 1 6.705 -3.359 3.965 0.00 0.00 -0.166 F ATOM 32 F LIG 1 7.694 -4.013 2.145 0.00 0.00 -0.166 F ATOM 33 F LIG 1 6.472 -5.408 3.278 0.00 0.00 -0.166 F ENDBRANCH 27 30 ENDBRANCH 22 23 ENDBRANCH 2 22 BRANCH 4 34 ATOM 34 O LIG 1 2.850 1.972 0.302 0.00 0.00 -0.490 OA BRANCH 34 35 ATOM 35 C LIG 1 2.529 3.328 -0.013 0.00 0.00 +0.257 C BRANCH 35 36 ATOM 36 C LIG 1 1.185 3.747 0.587 0.00 0.00 +0.200 C BRANCH 36 37 ATOM 37 O LIG 1 0.867 5.105 0.284 0.00 0.00 -0.380 OA ATOM 38 C LIG 1 0.256 5.262 -0.990 0.00 0.00 +0.194 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 15