REMARK Name = BDB007212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.925 -0.167 1.349 0.00 0.00 +0.163 A ATOM 2 C LIG 1 4.347 -1.505 1.374 0.00 0.00 +0.162 A ATOM 3 C LIG 1 3.667 -2.437 0.580 0.00 0.00 +0.053 A ATOM 4 C LIG 1 2.552 -2.052 -0.182 0.00 0.00 -0.030 A ATOM 5 C LIG 1 1.797 -3.029 -1.034 0.00 0.00 +0.132 C ATOM 6 C LIG 1 0.296 -2.762 -1.079 0.00 0.00 +0.225 C ATOM 7 N LIG 1 -0.116 -1.423 -0.939 0.00 0.00 -0.260 N ATOM 8 C LIG 1 0.901 -0.347 -1.013 0.00 0.00 +0.142 C ATOM 9 O LIG 1 -0.457 -3.714 -1.297 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 2.113 -0.726 -0.170 0.00 0.00 -0.015 A ATOM 11 C LIG 1 2.794 0.208 0.617 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 1.276 0.064 -2.449 0.00 0.00 -0.022 A ATOM 13 C LIG 1 2.142 1.158 -2.658 0.00 0.00 +0.007 A ATOM 14 C LIG 1 2.491 1.572 -3.948 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.970 0.907 -5.052 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 2.395 1.418 -6.639 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 1.102 -0.167 -4.877 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.755 -0.582 -3.586 0.00 0.00 +0.007 A ENDBRANCH 8 12 BRANCH 7 19 ATOM 19 C LIG 1 -1.510 -1.062 -0.827 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -2.461 -1.969 -0.338 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -3.813 -1.621 -0.200 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -4.267 -0.346 -0.546 0.00 0.00 -0.030 A ATOM 23 C LIG 1 -3.322 0.572 -1.023 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.973 0.219 -1.165 0.00 0.00 +0.024 A BRANCH 22 25 ATOM 25 C LIG 1 -5.722 0.096 -0.390 0.00 0.00 +0.084 C ATOM 26 C LIG 1 -6.738 -1.053 -0.506 0.00 0.00 +0.029 C BRANCH 25 27 ATOM 27 N LIG 1 -5.896 0.963 0.791 0.00 0.00 -0.291 NA ATOM 28 C LIG 1 -7.191 1.665 0.849 0.00 0.00 +0.113 C ATOM 29 C LIG 1 -8.117 1.152 1.965 0.00 0.00 +0.175 C ATOM 30 O LIG 1 -7.535 1.246 3.273 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 -6.104 1.163 3.260 0.00 0.00 +0.175 C ATOM 32 C LIG 1 -5.562 0.335 2.084 0.00 0.00 +0.113 C ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 7 19 BRANCH 2 33 ATOM 33 O LIG 1 5.382 -1.816 2.213 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 5.783 -3.179 2.300 0.00 0.00 +0.277 C ENDBRANCH 2 33 BRANCH 1 35 ATOM 35 O LIG 1 4.507 0.847 2.069 0.00 0.00 -0.485 OA BRANCH 35 36 ATOM 36 C LIG 1 5.888 1.104 1.747 0.00 0.00 +0.170 C ATOM 37 C LIG 1 6.428 2.002 2.864 0.00 0.00 +0.052 C BRANCH 36 39 ATOM 38 C LIG 1 5.299 3.066 0.154 0.00 0.00 +0.007 C ATOM 39 C LIG 1 6.055 1.753 0.353 0.00 0.00 +0.041 C ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 8