REMARK Name = BDB053842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.971 1.257 1.034 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 -1.313 0.485 0.135 0.00 0.00 +0.223 C ATOM 3 N LIG 1 -0.826 0.644 -1.173 0.00 0.00 -0.294 N ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.221 -0.724 0.398 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -3.183 -0.599 1.612 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -3.728 -2.003 2.016 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -3.533 -3.050 0.923 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -2.124 -3.223 0.572 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -2.048 -3.691 -0.331 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -1.351 -1.973 0.572 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -4.293 0.413 1.278 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -5.468 0.033 0.604 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -6.440 0.979 0.280 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -7.549 0.582 -0.359 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.262 2.316 0.607 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -7.198 3.220 0.289 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -5.106 2.725 1.255 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -4.127 1.781 1.583 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -2.491 -0.169 2.795 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -3.151 0.159 3.428 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 3 21 ATOM 21 C LIG 1 -1.218 -0.166 -2.304 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -1.474 0.435 -3.667 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -2.616 -0.107 -2.873 0.00 0.00 +0.024 C ENDBRANCH 3 21 BRANCH 3 24 ATOM 24 C LIG 1 0.320 1.541 -1.359 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 C LIG 1 1.588 0.755 -1.199 0.00 0.00 -0.002 A ATOM 26 C LIG 1 2.472 0.313 -2.236 0.00 0.00 +0.040 A ATOM 27 C LIG 1 3.519 -0.396 -1.631 0.00 0.00 +0.052 A ATOM 28 C LIG 1 4.555 -0.973 -2.388 0.00 0.00 +0.026 A ATOM 29 C LIG 1 4.529 -0.824 -3.780 0.00 0.00 +0.005 A ATOM 30 C LIG 1 3.503 -0.122 -4.402 0.00 0.00 +0.039 A ATOM 31 N LIG 1 3.287 -0.369 -0.270 0.00 0.00 -0.342 N ATOM 32 C LIG 1 2.482 0.443 -3.640 0.00 0.00 +0.133 A ATOM 33 F LIG 1 1.506 1.115 -4.269 0.00 0.00 -0.205 F ATOM 34 C LIG 1 2.128 0.314 -0.006 0.00 0.00 +0.092 A BRANCH 31 35 ATOM 35 C LIG 1 4.104 -1.003 0.759 0.00 0.00 +0.157 C BRANCH 35 36 ATOM 36 C LIG 1 4.913 0.008 1.536 0.00 0.00 -0.025 A ATOM 37 C LIG 1 4.609 0.272 2.882 0.00 0.00 +0.046 A ATOM 38 C LIG 1 5.359 1.202 3.598 0.00 0.00 +0.159 A ATOM 39 F LIG 1 5.059 1.435 4.884 0.00 0.00 -0.202 F ATOM 40 C LIG 1 6.409 1.877 2.991 0.00 0.00 +0.158 A ATOM 41 F LIG 1 7.131 2.768 3.685 0.00 0.00 -0.202 F ATOM 42 C LIG 1 6.724 1.633 1.659 0.00 0.00 +0.041 A ATOM 43 C LIG 1 5.978 0.700 0.932 0.00 0.00 +0.008 A ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 8