REMARK Name = BDB009905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.958 0.419 -0.637 0.00 0.00 +0.149 A ATOM 2 C LIG 1 1.005 1.407 -0.390 0.00 0.00 +0.129 A ATOM 3 C LIG 1 1.392 2.625 0.142 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.332 3.458 0.322 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -0.731 2.792 -0.090 0.00 0.00 +0.144 A ATOM 6 N LIG 1 2.657 2.958 0.441 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 3.515 1.965 0.147 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.358 1.542 -0.564 0.00 0.00 -0.315 N ATOM 9 N LIG 1 3.236 0.751 -0.368 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.085 3.350 -0.096 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -2.305 4.597 -0.697 0.00 0.00 +0.031 A ATOM 12 C LIG 1 -3.584 5.152 -0.713 0.00 0.00 +0.042 A ATOM 13 CL LIG 1 -3.845 6.675 -1.469 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -4.654 4.483 -0.122 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.441 3.253 0.498 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.161 2.692 0.517 0.00 0.00 +0.011 A ENDBRANCH 5 10 BRANCH 1 17 ATOM 17 N LIG 1 1.648 -0.832 -1.150 0.00 0.00 -0.324 N ATOM 18 H LIG 1 0.718 -1.150 -0.914 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 2.423 -2.884 -2.170 0.00 0.00 +0.028 C ATOM 20 C LIG 1 2.638 -1.900 -1.016 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 2.425 -2.604 0.304 0.00 0.00 +0.009 C ATOM 22 C LIG 1 3.096 -2.110 1.563 0.00 0.00 +0.005 C ATOM 23 C LIG 1 3.544 -3.398 0.932 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 7 24 ATOM 24 C LIG 1 4.955 2.273 0.459 0.00 0.00 +0.375 C ATOM 25 O LIG 1 5.901 1.520 0.299 0.00 0.00 -0.242 OA BRANCH 24 26 ATOM 26 O LIG 1 5.085 3.533 0.965 0.00 0.00 -0.475 OA ATOM 27 H LIG 1 4.202 3.971 1.015 0.00 0.00 +0.296 HD ENDBRANCH 24 26 ENDBRANCH 7 24 BRANCH 8 28 ATOM 28 C LIG 1 -1.224 0.609 -1.274 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 -1.643 -0.607 -0.471 0.00 0.00 -0.028 A ATOM 30 C LIG 1 -1.458 -0.735 0.914 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -1.857 -1.895 1.585 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -2.464 -2.951 0.892 0.00 0.00 +0.055 A ATOM 33 C LIG 1 -2.653 -2.827 -0.490 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -2.252 -1.668 -1.160 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 -2.873 -4.213 1.614 0.00 0.00 +0.417 C ATOM 36 F LIG 1 -3.958 -4.817 1.056 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -1.882 -5.146 1.619 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -3.196 -4.000 2.920 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 9