REMARK Name = BDB001444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.552 -0.526 -0.149 0.00 0.00 -0.275 N ATOM 2 C LIG 1 -1.589 -1.042 0.835 0.00 0.00 +0.194 C ATOM 3 C LIG 1 -0.417 -0.051 0.889 0.00 0.00 +0.245 C ATOM 4 O LIG 1 -0.218 0.600 1.923 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 0.418 0.076 -0.222 0.00 0.00 -0.260 N ATOM 6 C LIG 1 0.281 -0.687 -1.424 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -0.962 -1.029 -1.989 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -1.028 -1.800 -3.167 0.00 0.00 +0.029 A ATOM 9 C LIG 1 0.135 -2.246 -3.783 0.00 0.00 +0.014 A ATOM 10 C LIG 1 1.371 -1.909 -3.250 0.00 0.00 +0.016 A ATOM 11 I LIG 1 0.024 -3.401 -5.503 0.00 0.00 -0.044 I ATOM 12 C LIG 1 1.440 -1.131 -2.090 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -2.263 -0.507 -1.506 0.00 0.00 +0.250 C ATOM 14 O LIG 1 -3.041 -0.096 -2.364 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 -1.246 -2.526 0.702 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -0.022 -3.034 1.171 0.00 0.00 +0.007 A ATOM 17 C LIG 1 0.280 -4.395 1.063 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.648 -5.270 0.508 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.275 -6.943 0.372 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -1.882 -4.798 0.072 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.183 -3.437 0.180 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 23 ATOM 22 C LIG 1 -5.062 -0.238 -0.257 0.00 0.00 +0.033 C ATOM 23 C LIG 1 -3.731 0.197 0.375 0.00 0.00 +0.105 C BRANCH 23 24 ATOM 24 C LIG 1 -3.506 1.704 0.397 0.00 0.00 -0.027 A ATOM 25 C LIG 1 -3.754 2.514 -0.723 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -3.508 3.889 -0.683 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -3.007 4.471 0.477 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -2.693 6.162 0.522 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -2.749 3.688 1.598 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -2.997 2.313 1.557 0.00 0.00 +0.007 A ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 5 31 ATOM 31 C LIG 1 1.568 0.972 -0.058 0.00 0.00 +0.209 C BRANCH 31 32 ATOM 32 C LIG 1 2.745 0.327 0.697 0.00 0.00 +0.233 C ATOM 33 N LIG 1 3.853 1.129 0.931 0.00 0.00 -0.296 N ATOM 34 C LIG 1 3.963 2.546 0.567 0.00 0.00 +0.136 C ATOM 35 C LIG 1 5.066 3.245 1.369 0.00 0.00 +0.179 C ATOM 36 O LIG 1 6.353 2.638 1.205 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 6.316 1.212 1.052 0.00 0.00 +0.179 C ATOM 38 C LIG 1 5.036 0.556 1.578 0.00 0.00 +0.136 C ATOM 39 O LIG 1 2.725 -0.859 1.036 0.00 0.00 -0.274 OA ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 5