REMARK Name = BDB007206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.191 1.226 -0.478 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -5.470 1.996 0.661 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -4.684 1.808 1.802 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -3.616 0.894 1.795 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -2.776 0.670 3.017 0.00 0.00 +0.132 C ATOM 6 C LIG 1 -1.331 0.287 2.725 0.00 0.00 +0.225 C ATOM 7 N LIG 1 -1.069 -0.370 1.511 0.00 0.00 -0.260 N ATOM 8 C LIG 1 -2.198 -0.868 0.691 0.00 0.00 +0.142 C ATOM 9 O LIG 1 -0.492 0.510 3.602 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.334 0.144 0.650 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -4.118 0.332 -0.495 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.686 -2.273 1.078 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -3.429 -3.024 0.144 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.896 -4.305 0.452 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.624 -4.859 1.699 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.196 -6.436 2.079 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.886 -4.144 2.637 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.419 -2.862 2.328 0.00 0.00 +0.007 A ENDBRANCH 8 12 BRANCH 7 19 ATOM 19 C LIG 1 0.281 -0.685 1.099 0.00 0.00 +0.037 A ATOM 20 C LIG 1 0.563 -1.723 0.204 0.00 0.00 +0.025 A ATOM 21 C LIG 1 1.881 -2.014 -0.198 0.00 0.00 +0.025 A ATOM 22 C LIG 1 2.991 -1.295 0.266 0.00 0.00 +0.030 A ATOM 23 C LIG 1 2.691 -0.245 1.143 0.00 0.00 +0.025 A ATOM 24 C LIG 1 1.376 0.052 1.550 0.00 0.00 +0.025 A BRANCH 22 25 ATOM 25 N LIG 1 4.293 -1.585 -0.143 0.00 0.00 -0.333 N ATOM 26 C LIG 1 4.548 -2.773 -0.958 0.00 0.00 +0.129 C BRANCH 25 27 ATOM 27 C LIG 1 5.454 -1.022 0.564 0.00 0.00 +0.108 C BRANCH 27 28 ATOM 28 C LIG 1 5.893 0.320 -0.062 0.00 0.00 +0.009 C ATOM 29 C LIG 1 6.962 1.011 0.804 0.00 0.00 +0.022 C ATOM 30 C LIG 1 8.375 0.681 0.340 0.00 0.00 +0.109 C ATOM 31 N LIG 1 8.611 1.131 -1.066 0.00 0.00 -0.181 NA ATOM 32 C LIG 1 7.378 1.225 -1.899 0.00 0.00 +0.109 C ATOM 33 C LIG 1 6.391 0.131 -1.507 0.00 0.00 +0.022 C BRANCH 31 34 ATOM 34 S LIG 1 9.714 2.423 -1.222 0.00 0.00 +0.029 S ATOM 35 O LIG 1 8.976 3.654 -1.042 0.00 0.00 -0.158 OA ATOM 36 O LIG 1 10.875 2.119 -0.411 0.00 0.00 -0.158 OA ATOM 37 C LIG 1 10.208 2.294 -2.929 0.00 0.00 +0.215 C ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 7 19 BRANCH 2 38 ATOM 38 O LIG 1 -6.506 2.886 0.564 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 -6.687 3.799 1.637 0.00 0.00 +0.277 C ENDBRANCH 2 38 BRANCH 1 40 ATOM 40 O LIG 1 -5.889 1.351 -1.653 0.00 0.00 -0.485 OA BRANCH 40 41 ATOM 41 C LIG 1 -7.250 0.887 -1.549 0.00 0.00 +0.170 C ATOM 42 C LIG 1 -7.324 -0.483 -2.222 0.00 0.00 +0.052 C BRANCH 41 44 ATOM 43 C LIG 1 -9.620 1.654 -2.136 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -8.130 1.928 -2.257 0.00 0.00 +0.041 C ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 10