REMARK Name = BDB054373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.717 -3.032 1.467 0.00 0.00 +0.293 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.881 -2.131 1.705 0.00 0.00 +0.136 A ATOM 3 S LIG 1 2.518 -1.873 3.275 0.00 0.00 +0.032 S ATOM 4 N LIG 1 3.717 -0.854 2.732 0.00 0.00 -0.189 NA ATOM 5 C LIG 1 3.580 -0.745 1.404 0.00 0.00 +0.169 A ATOM 6 N LIG 1 2.555 -1.470 0.784 0.00 0.00 -0.220 NA BRANCH 5 7 ATOM 7 C LIG 1 4.473 0.095 0.597 0.00 0.00 +0.021 A ATOM 8 C LIG 1 5.508 0.832 1.193 0.00 0.00 +0.035 A ATOM 9 C LIG 1 6.351 1.628 0.414 0.00 0.00 +0.084 A ATOM 10 CL LIG 1 7.597 2.530 1.196 0.00 0.00 -0.080 Cl ATOM 11 C LIG 1 6.181 1.682 -0.973 0.00 0.00 +0.148 A ATOM 12 C LIG 1 5.140 0.977 -1.576 0.00 0.00 +0.048 A ATOM 13 C LIG 1 4.298 0.181 -0.794 0.00 0.00 +0.015 A BRANCH 11 14 ATOM 14 O LIG 1 6.979 2.491 -1.738 0.00 0.00 -0.404 OA BRANCH 14 15 ATOM 15 C LIG 1 7.979 1.733 -2.410 0.00 0.00 +0.575 C ATOM 16 F LIG 1 8.638 0.911 -1.566 0.00 0.00 -0.133 F ATOM 17 F LIG 1 8.872 2.583 -2.960 0.00 0.00 -0.133 F ATOM 18 F LIG 1 7.430 1.001 -3.405 0.00 0.00 -0.133 F ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 5 7 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 O LIG 1 -0.429 -2.540 2.167 0.00 0.00 -0.485 OA BRANCH 19 25 ATOM 20 C LIG 1 -4.665 -0.213 2.429 0.00 0.00 +0.047 C ATOM 21 C LIG 1 -3.383 -0.473 1.692 0.00 0.00 -0.005 A ATOM 22 C LIG 1 -3.100 0.170 0.482 0.00 0.00 +0.125 A ATOM 23 C LIG 1 -1.877 -0.034 -0.157 0.00 0.00 +0.049 A ATOM 24 C LIG 1 -0.951 -0.941 0.367 0.00 0.00 +0.049 A ATOM 25 C LIG 1 -1.240 -1.634 1.542 0.00 0.00 +0.122 A ATOM 26 C LIG 1 -2.449 -1.387 2.202 0.00 0.00 +0.052 A BRANCH 22 27 ATOM 27 O LIG 1 -3.990 1.077 -0.011 0.00 0.00 -0.475 OA BRANCH 27 28 ATOM 28 C LIG 1 -4.779 0.691 -1.159 0.00 0.00 +0.200 C ATOM 29 C LIG 1 -4.895 -0.818 -1.434 0.00 0.00 +0.067 C ATOM 30 C LIG 1 -4.223 1.432 -2.381 0.00 0.00 +0.067 C BRANCH 28 31 ATOM 31 C LIG 1 -6.196 1.216 -0.864 0.00 0.00 +0.348 C ATOM 32 O LIG 1 -6.622 1.659 0.192 0.00 0.00 -0.247 OA BRANCH 31 33 ATOM 33 O LIG 1 -7.037 1.133 -1.920 0.00 0.00 -0.478 OA ATOM 34 H LIG 1 -7.878 1.497 -1.569 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 22 27 ENDBRANCH 19 25 ENDBRANCH 1 19 TORSDOF 10