REMARK Name = BDB001434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.373 2.188 0.887 0.00 0.00 -0.269 N ATOM 2 C LIG 1 0.369 1.172 1.901 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.135 -0.126 1.697 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -0.070 -1.086 2.726 0.00 0.00 +0.029 A ATOM 5 C LIG 1 0.467 -0.758 3.964 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.959 0.519 4.187 0.00 0.00 +0.016 A ATOM 7 I LIG 1 0.531 -2.176 5.472 0.00 0.00 -0.044 I ATOM 8 C LIG 1 -0.668 -0.614 0.400 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -0.307 -1.726 0.010 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -1.564 0.178 -0.296 0.00 0.00 -0.277 N ATOM 11 C LIG 1 -1.951 1.526 0.133 0.00 0.00 +0.193 C ATOM 12 C LIG 1 0.919 1.468 3.160 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -0.672 2.375 -0.028 0.00 0.00 +0.245 C ATOM 14 O LIG 1 -0.590 3.190 -0.957 0.00 0.00 -0.273 OA ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -2.696 1.661 1.457 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -3.395 0.575 2.039 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -4.086 0.730 3.244 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.110 1.976 3.868 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.955 2.171 5.348 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.451 3.074 3.299 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.760 2.918 2.095 0.00 0.00 +0.007 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 22 C LIG 1 1.594 3.007 0.724 0.00 0.00 +0.115 C BRANCH 22 23 ATOM 23 C LIG 1 2.817 2.177 0.313 0.00 0.00 +0.035 C BRANCH 23 24 ATOM 24 C LIG 1 2.670 1.593 -1.105 0.00 0.00 +0.086 C BRANCH 24 29 ATOM 25 C LIG 1 5.730 -2.864 -2.935 0.00 0.00 +0.105 C ATOM 26 N LIG 1 5.288 -1.648 -2.251 0.00 0.00 -0.303 NA ATOM 27 C LIG 1 5.055 -0.541 -3.203 0.00 0.00 +0.099 C ATOM 28 C LIG 1 3.877 0.408 -2.854 0.00 0.00 +0.100 C ATOM 29 N LIG 1 3.763 0.662 -1.411 0.00 0.00 -0.300 NA ATOM 30 C LIG 1 3.635 -0.620 -0.667 0.00 0.00 +0.100 C ATOM 31 C LIG 1 4.101 -1.895 -1.421 0.00 0.00 +0.099 C ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 10 32 ATOM 32 C LIG 1 -2.023 -0.279 -1.611 0.00 0.00 +0.146 C BRANCH 32 33 ATOM 33 C LIG 1 -3.287 -1.111 -1.517 0.00 0.00 -0.009 A ATOM 34 C LIG 1 -3.257 -2.521 -1.563 0.00 0.00 +0.031 A ATOM 35 C LIG 1 -4.469 -3.226 -1.576 0.00 0.00 +0.043 A ATOM 36 C LIG 1 -5.688 -2.557 -1.396 0.00 0.00 +0.043 A ATOM 37 CL LIG 1 -7.159 -3.456 -1.328 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 -5.721 -1.175 -1.270 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -4.527 -0.453 -1.349 0.00 0.00 +0.008 A BRANCH 34 40 ATOM 40 N LIG 1 -2.062 -3.221 -1.792 0.00 0.00 -0.358 N ATOM 41 H LIG 1 -1.262 -2.803 -1.290 0.00 0.00 +0.142 HD ATOM 42 H LIG 1 -2.115 -4.212 -1.581 0.00 0.00 +0.142 HD ENDBRANCH 34 40 ENDBRANCH 32 33 ENDBRANCH 10 32 TORSDOF 8