REMARK Name = BDB001441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.052 0.091 -1.168 0.00 0.00 -0.267 N ATOM 2 C LIG 1 0.496 1.344 -1.587 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.824 1.501 -2.051 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -1.305 2.772 -2.431 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -0.488 3.892 -2.348 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.822 3.757 -1.911 0.00 0.00 +0.016 A ATOM 7 I LIG 1 -1.217 5.756 -2.892 0.00 0.00 -0.044 I ATOM 8 C LIG 1 -1.761 0.381 -2.303 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -2.426 0.422 -3.337 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -1.884 -0.637 -1.372 0.00 0.00 -0.275 N ATOM 11 C LIG 1 -1.130 -0.650 -0.115 0.00 0.00 +0.194 C ATOM 12 C LIG 1 1.307 2.497 -1.546 0.00 0.00 +0.025 A ATOM 13 C LIG 1 0.340 -0.900 -0.487 0.00 0.00 +0.245 C ATOM 14 O LIG 1 0.886 -1.951 -0.128 0.00 0.00 -0.273 OA ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -1.380 0.504 0.858 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -0.441 0.804 1.863 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -0.667 1.842 2.773 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.845 2.578 2.706 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.121 3.856 3.823 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.806 2.276 1.747 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.579 1.239 0.838 0.00 0.00 +0.007 A ENDBRANCH 11 15 BRANCH 10 22 ATOM 22 C LIG 1 -2.738 -1.798 -1.705 0.00 0.00 +0.105 C ATOM 23 C LIG 1 -1.936 -3.103 -1.802 0.00 0.00 +0.033 C BRANCH 22 24 ATOM 24 C LIG 1 -3.969 -1.852 -0.807 0.00 0.00 -0.027 A ATOM 25 C LIG 1 -5.059 -1.014 -1.110 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -6.201 -1.001 -0.307 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -6.267 -1.826 0.811 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -7.670 -1.811 1.805 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -5.200 -2.663 1.130 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -4.057 -2.676 0.325 0.00 0.00 +0.007 A ENDBRANCH 22 24 ENDBRANCH 10 22 BRANCH 1 31 ATOM 31 C LIG 1 2.487 -0.157 -1.369 0.00 0.00 +0.142 C BRANCH 31 32 ATOM 32 C LIG 1 3.319 -0.010 -0.089 0.00 0.00 +0.179 C BRANCH 32 33 ATOM 33 O LIG 1 4.703 0.029 -0.443 0.00 0.00 -0.376 OA BRANCH 33 34 ATOM 34 C LIG 1 5.566 0.162 0.689 0.00 0.00 +0.188 C BRANCH 34 35 ATOM 35 C LIG 1 5.828 -1.178 1.379 0.00 0.00 +0.187 C BRANCH 35 37 ATOM 36 C LIG 1 8.063 -1.004 2.166 0.00 0.00 +0.194 C ATOM 37 O LIG 1 6.685 -1.034 2.513 0.00 0.00 -0.381 OA ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 9