REMARK Name = BDB052180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.572 1.222 1.800 0.00 0.00 -0.027 A ATOM 2 C LIG 1 0.177 1.085 1.727 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -0.549 1.748 0.737 0.00 0.00 +0.121 A ATOM 4 C LIG 1 0.104 2.599 -0.152 0.00 0.00 +0.045 A ATOM 5 C LIG 1 1.487 2.750 -0.087 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.219 2.058 0.879 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.365 0.469 2.842 0.00 0.00 +0.147 C BRANCH 7 9 ATOM 8 C LIG 1 3.740 -1.193 1.595 0.00 0.00 +0.409 C ATOM 9 N LIG 1 2.677 -0.897 2.430 0.00 0.00 -0.252 N ATOM 10 O LIG 1 3.822 -2.292 1.046 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 4.626 -0.139 1.436 0.00 0.00 -0.411 OA BRANCH 11 16 ATOM 12 C LIG 1 8.906 -0.954 -2.212 0.00 0.00 +0.044 C ATOM 13 C LIG 1 7.773 -0.717 -1.258 0.00 0.00 -0.050 A ATOM 14 C LIG 1 8.013 -0.659 0.123 0.00 0.00 +0.007 A ATOM 15 C LIG 1 6.957 -0.476 1.017 0.00 0.00 +0.047 A ATOM 16 C LIG 1 5.659 -0.374 0.525 0.00 0.00 +0.133 A ATOM 17 C LIG 1 5.398 -0.418 -0.844 0.00 0.00 +0.047 A ATOM 18 C LIG 1 6.457 -0.605 -1.732 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 8 11 BRANCH 9 19 ATOM 19 C LIG 1 1.712 -1.956 2.728 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 0.705 -2.227 1.615 0.00 0.00 +0.322 C ATOM 21 O LIG 1 -0.508 -2.187 1.786 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 1.254 -2.578 0.429 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 2.239 -2.655 0.465 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 O LIG 1 -1.908 1.663 0.601 0.00 0.00 -0.487 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.421 0.330 0.714 0.00 0.00 +0.273 C BRANCH 25 26 ATOM 26 C LIG 1 -3.830 0.389 0.223 0.00 0.00 +0.050 A ATOM 27 C LIG 1 -4.961 0.868 0.861 0.00 0.00 +0.052 A ATOM 28 C LIG 1 -5.031 1.463 2.220 0.00 0.00 +0.066 C ATOM 29 N LIG 1 -6.129 0.766 0.124 0.00 0.00 -0.244 NA ATOM 30 C LIG 1 -5.896 0.241 -1.065 0.00 0.00 +0.109 A ATOM 31 S LIG 1 -4.247 -0.174 -1.339 0.00 0.00 -0.069 S BRANCH 30 32 ATOM 32 C LIG 1 -6.949 0.011 -2.079 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -6.691 -0.462 -3.377 0.00 0.00 +0.012 A ATOM 34 C LIG 1 -7.731 -0.659 -4.293 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -9.045 -0.386 -3.924 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 -10.321 -0.630 -5.051 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -9.329 0.087 -2.648 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -8.287 0.284 -1.736 0.00 0.00 +0.012 A ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 11