REMARK Name = BDB040034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.479 -0.588 -0.834 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.980 -1.192 0.347 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.642 -1.039 0.755 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.820 -0.258 -0.050 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.623 0.095 0.112 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.903 0.947 -1.035 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.232 1.102 -1.840 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.406 1.722 -2.873 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.313 0.336 -1.206 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.624 0.189 -1.624 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.184 1.528 -1.254 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.249 1.272 -0.368 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.542 1.832 -0.520 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.735 2.659 -1.639 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.702 2.925 -2.535 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.437 2.367 -2.339 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.733 1.525 0.532 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.351 1.561 2.037 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.478 2.417 2.342 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.624 2.736 0.937 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.462 0.238 0.107 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -5.554 -0.784 0.200 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -7.713 -0.115 0.842 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -7.860 -1.145 1.738 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.889 -2.128 2.142 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -9.143 -1.075 2.191 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -9.779 -0.122 1.556 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -8.880 0.490 0.717 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 1.138 -1.658 2.030 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.136 -2.134 1.911 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.883 -2.709 2.463 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.099 -0.765 3.054 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 4.921 -0.809 -1.249 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 7.237 -0.959 -0.496 0.00 0.00 +0.083 C ATOM 35 N LIG 1 5.873 -0.469 -0.181 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 6.007 0.980 0.025 0.00 0.00 +0.085 C ATOM 37 C LIG 1 7.062 1.426 -0.966 0.00 0.00 +0.017 C ATOM 38 C LIG 1 8.013 0.245 -1.050 0.00 0.00 +0.022 C BRANCH 34 39 ATOM 39 C LIG 1 7.926 -1.533 0.769 0.00 0.00 +0.178 C BRANCH 39 41 ATOM 40 C LIG 1 7.385 -3.852 0.576 0.00 0.00 +0.194 C ATOM 41 O LIG 1 7.249 -2.660 1.336 0.00 0.00 -0.381 OA ENDBRANCH 39 41 ENDBRANCH 34 39 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 9