REMARK Name = BDB055525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.201 0.104 -0.297 0.00 0.00 -0.267 N ATOM 2 C LIG 1 0.819 1.000 0.260 0.00 0.00 +0.160 C ATOM 3 C LIG 1 1.965 1.122 -0.760 0.00 0.00 +0.078 C ATOM 4 S LIG 1 2.381 2.476 -1.656 0.00 0.00 -0.038 S ATOM 5 N LIG 1 2.767 0.014 -0.936 0.00 0.00 -0.310 N ATOM 6 H LIG 1 3.623 0.200 -1.451 0.00 0.00 +0.152 HD ATOM 7 C LIG 1 2.594 -1.270 -0.385 0.00 0.00 +0.044 A ATOM 8 C LIG 1 1.360 -1.839 -0.028 0.00 0.00 +0.058 A ATOM 9 C LIG 1 1.332 -3.127 0.537 0.00 0.00 +0.015 A ATOM 10 C LIG 1 2.510 -3.847 0.744 0.00 0.00 +0.013 A ATOM 11 C LIG 1 3.741 -3.303 0.366 0.00 0.00 +0.057 A ATOM 12 C LIG 1 3.768 -2.023 -0.215 0.00 0.00 +0.036 A ATOM 13 C LIG 1 0.038 -1.266 -0.401 0.00 0.00 +0.250 C ATOM 14 O LIG 1 -0.791 -2.055 -0.851 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 0.321 2.226 1.031 0.00 0.00 -0.021 A ATOM 16 C LIG 1 0.211 2.128 2.436 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -0.249 3.199 3.211 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.616 4.388 2.595 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.186 5.705 3.542 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.534 4.511 1.212 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.075 3.437 0.439 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 11 22 ATOM 22 C LIG 1 5.020 -4.088 0.539 0.00 0.00 +0.417 C ATOM 23 F LIG 1 6.082 -3.296 0.855 0.00 0.00 -0.166 F ATOM 24 F LIG 1 5.372 -4.754 -0.593 0.00 0.00 -0.166 F ATOM 25 F LIG 1 4.947 -5.025 1.524 0.00 0.00 -0.166 F ENDBRANCH 11 22 BRANCH 1 26 ATOM 26 C LIG 1 -1.431 0.630 -0.943 0.00 0.00 +0.216 C BRANCH 26 27 ATOM 27 C LIG 1 -2.708 0.259 -0.182 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -3.482 -0.863 -0.520 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -4.635 -1.191 0.202 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -5.029 -0.398 1.274 0.00 0.00 +0.041 A ATOM 31 CL LIG 1 -6.444 -0.800 2.165 0.00 0.00 -0.084 Cl ATOM 32 C LIG 1 -4.281 0.721 1.628 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -3.130 1.046 0.906 0.00 0.00 +0.007 A ENDBRANCH 26 27 BRANCH 26 34 ATOM 34 C LIG 1 -1.503 0.420 -2.480 0.00 0.00 +0.332 C ATOM 35 O LIG 1 -2.507 0.592 -3.164 0.00 0.00 -0.248 OA BRANCH 34 37 ATOM 36 C LIG 1 -0.259 -0.034 -4.419 0.00 0.00 +0.280 C ATOM 37 O LIG 1 -0.269 0.143 -3.002 0.00 0.00 -0.466 OA ENDBRANCH 34 37 ENDBRANCH 26 34 ENDBRANCH 1 26 TORSDOF 6