REMARK Name = BDB049328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.218 -0.915 0.885 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.308 -0.083 -0.288 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.838 -0.017 0.010 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.647 0.131 -1.276 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.403 1.302 -1.221 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.232 1.716 -2.243 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.284 0.911 -3.379 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.513 -0.258 -3.476 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.294 1.369 -4.696 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.149 1.977 -0.042 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.514 2.884 0.211 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.678 -0.651 -2.423 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.189 1.328 0.720 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.706 1.786 1.742 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.132 -1.295 0.920 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -3.109 -2.359 0.347 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -4.584 -1.966 0.443 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -4.984 -1.651 1.878 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -4.062 -0.612 2.503 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.593 -1.020 2.382 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.807 -1.971 1.048 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.671 -2.653 0.294 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 0.401 1.223 -0.633 0.00 0.00 -0.004 A ATOM 24 C LIG 1 1.187 1.954 0.270 0.00 0.00 +0.145 A ATOM 25 F LIG 1 1.378 1.496 1.516 0.00 0.00 -0.204 F ATOM 26 C LIG 1 1.818 3.143 -0.106 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 2.793 4.005 1.022 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 1.677 3.632 -1.401 0.00 0.00 +0.023 A ATOM 29 C LIG 1 0.905 2.925 -2.319 0.00 0.00 +0.002 A ATOM 30 C LIG 1 0.278 1.734 -1.940 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 1.653 -2.511 -0.253 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 1.566 -1.561 0.524 0.00 0.00 +0.231 C ATOM 33 N LIG 1 2.660 -0.948 1.097 0.00 0.00 -0.311 N ATOM 34 H LIG 1 2.492 -0.098 1.630 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 4.024 -1.302 0.733 0.00 0.00 +0.076 C ATOM 36 C LIG 1 4.330 -0.806 -0.696 0.00 0.00 +0.045 C ATOM 37 C LIG 1 5.809 -0.576 -0.938 0.00 0.00 +0.167 C ATOM 38 S LIG 1 6.403 0.785 0.055 0.00 0.00 -0.031 S ATOM 39 O LIG 1 6.019 2.017 -0.607 0.00 0.00 -0.174 OA ATOM 40 O LIG 1 7.787 0.510 0.385 0.00 0.00 -0.174 OA ATOM 41 C LIG 1 5.439 0.648 1.554 0.00 0.00 +0.167 C ATOM 42 C LIG 1 5.010 -0.790 1.798 0.00 0.00 +0.045 C ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 3