REMARK Name = BDB001454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.656 -1.145 -0.352 0.00 0.00 -0.258 N ATOM 2 C LIG 1 1.854 -2.216 -0.884 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.499 -2.441 -0.533 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -0.219 -3.514 -1.100 0.00 0.00 +0.029 A ATOM 5 C LIG 1 0.385 -4.361 -2.021 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.710 -4.158 -2.380 0.00 0.00 +0.016 A ATOM 7 I LIG 1 -0.688 -5.930 -2.852 0.00 0.00 -0.044 I ATOM 8 C LIG 1 -0.254 -1.689 0.513 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -0.949 -2.337 1.293 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -0.131 -0.315 0.623 0.00 0.00 -0.264 N ATOM 11 C LIG 1 0.700 0.393 -0.362 0.00 0.00 +0.194 C ATOM 12 C LIG 1 2.433 -3.100 -1.815 0.00 0.00 +0.025 A ATOM 13 C LIG 1 2.123 0.064 0.111 0.00 0.00 +0.245 C ATOM 14 O LIG 1 2.753 0.735 0.935 0.00 0.00 -0.273 OA ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 0.354 1.846 -0.661 0.00 0.00 -0.018 A ATOM 16 C LIG 1 1.017 2.951 -0.105 0.00 0.00 +0.007 A ATOM 17 C LIG 1 0.628 4.258 -0.423 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.429 4.479 -1.300 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.908 6.085 -1.679 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -1.105 3.403 -1.863 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.717 2.099 -1.546 0.00 0.00 +0.007 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 22 C LIG 1 4.079 -1.380 -0.056 0.00 0.00 +0.234 C BRANCH 22 24 ATOM 23 O LIG 1 4.747 -3.110 1.498 0.00 0.00 -0.249 OA ATOM 24 C LIG 1 4.276 -1.996 1.323 0.00 0.00 +0.323 C BRANCH 24 25 ATOM 25 O LIG 1 3.904 -1.194 2.347 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 3.571 -0.309 2.062 0.00 0.00 +0.295 HD ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 10 27 ATOM 27 C LIG 1 -0.817 0.458 1.707 0.00 0.00 +0.216 C BRANCH 27 28 ATOM 28 C LIG 1 -2.255 0.839 1.348 0.00 0.00 -0.016 A ATOM 29 C LIG 1 -2.635 2.195 1.372 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -3.935 2.586 1.044 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -4.879 1.624 0.702 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 -6.479 2.100 0.289 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -4.534 0.276 0.696 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -3.231 -0.115 1.023 0.00 0.00 +0.007 A ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -0.702 0.053 3.205 0.00 0.00 +0.330 C ATOM 36 O LIG 1 -0.769 0.883 4.109 0.00 0.00 -0.249 OA BRANCH 35 37 ATOM 37 O LIG 1 -0.599 -1.258 3.493 0.00 0.00 -0.479 OA ATOM 38 H LIG 1 -0.766 -1.851 2.724 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 27 35 ENDBRANCH 10 27 TORSDOF 8