REMARK Name = BDB056662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.046 0.176 0.852 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.965 0.182 -0.330 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.404 -0.352 -0.053 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.359 -1.581 0.855 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.595 -1.295 2.154 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.549 -2.598 2.978 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.171 -0.880 1.772 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.802 -1.418 2.300 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.062 1.553 -1.005 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.643 2.655 -0.354 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.740 3.892 -0.996 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.255 4.041 -2.292 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.374 5.566 -3.079 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.675 2.963 -2.954 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.581 1.724 -2.315 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.187 -0.668 -1.326 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.737 -1.612 -2.263 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.476 -1.865 -3.420 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.904 -3.024 -4.557 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.669 -1.191 -3.661 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.130 -0.257 -2.736 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.396 0.002 -1.577 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.342 0.714 0.622 0.00 0.00 +0.100 C BRANCH 23 25 ATOM 24 C LIG 1 2.068 1.028 3.144 0.00 0.00 +0.009 C ATOM 25 C LIG 1 1.857 1.657 1.766 0.00 0.00 +0.005 C ATOM 26 C LIG 1 0.964 2.893 1.920 0.00 0.00 +0.009 C ENDBRANCH 23 25 BRANCH 23 27 ATOM 27 C LIG 1 2.349 -0.393 0.242 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 3.426 0.129 -1.086 0.00 0.00 -0.024 S ATOM 29 O LIG 1 4.149 1.304 -0.637 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 2.604 0.198 -2.282 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 4.639 -1.225 -1.316 0.00 0.00 +0.080 C ATOM 32 C LIG 1 5.532 -0.860 -2.514 0.00 0.00 +0.035 C ATOM 33 C LIG 1 5.516 -1.376 -0.066 0.00 0.00 +0.035 C ATOM 34 C LIG 1 3.917 -2.546 -1.610 0.00 0.00 +0.035 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -2.173 -0.157 3.022 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -3.631 -0.318 3.343 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -4.560 0.004 2.622 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.848 -0.892 4.538 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -4.824 -0.939 4.619 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10