REMARK Name = BDB055446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.714 -0.182 -0.713 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.004 -0.089 -1.346 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -3.132 0.406 -0.677 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -4.403 0.404 -1.284 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -4.500 -0.131 -2.578 0.00 0.00 +0.131 A ATOM 6 F LIG 1 -5.684 -0.173 -3.208 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -3.391 -0.654 -3.241 0.00 0.00 +0.041 A ATOM 8 C LIG 1 -2.145 -0.646 -2.619 0.00 0.00 +0.027 A BRANCH 4 9 ATOM 9 C LIG 1 -5.579 0.937 -0.572 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -6.442 1.863 -1.185 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -7.555 2.374 -0.508 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -7.820 1.964 0.794 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -9.188 2.590 1.628 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -6.983 1.049 1.425 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.872 0.540 0.746 0.00 0.00 +0.010 A ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 -0.166 1.219 0.105 0.00 0.00 +0.075 S ATOM 17 O LIG 1 -0.562 1.089 1.494 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 -0.515 2.404 -0.649 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 1.621 1.065 0.031 0.00 0.00 +0.112 A ATOM 20 C LIG 1 2.322 0.893 -1.183 0.00 0.00 -0.017 A ATOM 21 C LIG 1 1.618 0.868 -2.519 0.00 0.00 +0.046 C ATOM 22 C LIG 1 3.731 0.687 -1.125 0.00 0.00 -0.004 A ATOM 23 C LIG 1 4.516 0.437 -2.395 0.00 0.00 +0.048 C ATOM 24 C LIG 1 4.412 0.757 0.114 0.00 0.00 +0.125 A ATOM 25 C LIG 1 3.692 0.959 1.290 0.00 0.00 +0.048 A ATOM 26 C LIG 1 2.306 1.101 1.251 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 5.774 0.613 0.054 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 6.564 0.758 1.245 0.00 0.00 +0.278 C ATOM 29 C LIG 1 6.673 -0.581 1.962 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 7.962 1.206 0.809 0.00 0.00 +0.346 C ATOM 31 O LIG 1 8.919 1.309 1.562 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 8.044 1.498 -0.513 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 7.172 1.337 -0.936 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 34 ATOM 34 C LIG 1 -0.344 -1.504 -0.129 0.00 0.00 +0.131 C BRANCH 34 35 ATOM 35 C LIG 1 -1.348 -2.027 0.900 0.00 0.00 +0.020 C BRANCH 35 37 ATOM 36 C LIG 1 -1.845 -3.857 2.561 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -0.849 -3.321 1.546 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 11