REMARK Name = BDB053068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.753 -1.022 -0.172 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.222 -0.015 -0.581 0.00 0.00 +0.192 C ATOM 3 C LIG 1 -0.138 -0.077 -2.092 0.00 0.00 +0.019 A ATOM 4 C LIG 1 0.824 -1.014 -2.467 0.00 0.00 +0.045 A ATOM 5 C LIG 1 1.124 -1.286 -3.787 0.00 0.00 +0.013 A ATOM 6 C LIG 1 0.420 -0.581 -4.763 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.556 0.365 -4.401 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.844 0.623 -3.058 0.00 0.00 +0.009 A ATOM 9 C LIG 1 1.386 -1.613 -1.250 0.00 0.00 +0.250 C ATOM 10 O LIG 1 2.239 -2.479 -1.242 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 0.150 1.389 -0.068 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.397 1.968 -0.398 0.00 0.00 +0.010 A ATOM 13 C LIG 1 1.764 3.227 0.086 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.892 3.934 0.907 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 1.348 5.475 1.519 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.349 3.396 1.236 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.717 2.135 0.751 0.00 0.00 +0.010 A ENDBRANCH 2 11 BRANCH 1 18 ATOM 18 C LIG 1 1.024 -1.367 1.212 0.00 0.00 +0.146 C BRANCH 18 22 ATOM 19 C LIG 1 4.044 1.138 3.025 0.00 0.00 +0.052 A ATOM 20 C LIG 1 2.721 1.198 3.473 0.00 0.00 +0.019 A ATOM 21 C LIG 1 1.749 0.376 2.897 0.00 0.00 +0.006 A ATOM 22 C LIG 1 2.082 -0.504 1.856 0.00 0.00 -0.030 A ATOM 23 C LIG 1 3.416 -0.571 1.427 0.00 0.00 +0.006 A ATOM 24 C LIG 1 4.391 0.246 2.006 0.00 0.00 +0.019 A BRANCH 19 26 ATOM 25 N LIG 1 5.863 2.658 4.079 0.00 0.00 -0.191 NA ATOM 26 C LIG 1 5.043 1.983 3.610 0.00 0.00 +0.099 C ENDBRANCH 19 26 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 2 27 ATOM 27 O LIG 1 -1.536 -0.384 -0.126 0.00 0.00 -0.347 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.973 -1.708 -0.457 0.00 0.00 +0.172 C BRANCH 28 29 ATOM 29 C LIG 1 -3.428 -1.854 -0.064 0.00 0.00 +0.017 C ATOM 30 C LIG 1 -4.479 -1.362 -1.040 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -4.276 -2.838 -0.847 0.00 0.00 +0.012 C BRANCH 29 32 ATOM 32 C LIG 1 -3.703 -1.697 1.412 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 O LIG 1 -3.755 -0.313 1.736 0.00 0.00 -0.394 OA ATOM 34 H LIG 1 -3.078 0.107 1.177 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 9