REMARK Name = BDB040301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.942 0.762 -0.789 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.273 2.048 -0.292 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.303 2.901 0.266 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.993 2.432 0.309 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.239 3.091 0.838 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -1.286 2.107 0.590 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.767 0.950 -0.002 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -1.302 -0.094 -0.329 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.673 1.171 -0.183 0.00 0.00 +0.043 A ATOM 10 C LIG 1 1.614 0.321 -0.735 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.645 2.350 0.930 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.659 1.438 0.606 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -5.025 1.630 0.932 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -5.334 2.806 1.632 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.351 3.741 1.958 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.020 3.517 1.605 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -6.140 0.504 0.533 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -7.597 1.019 0.235 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -7.199 1.148 -1.249 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -6.735 2.363 -1.622 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -8.151 0.809 -2.146 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -6.119 0.078 -0.988 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -6.046 -0.610 1.599 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -6.743 -1.882 1.266 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -6.133 -3.017 0.797 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -4.734 -3.216 0.525 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -7.122 -3.935 0.624 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -8.272 -3.408 0.968 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -8.034 -2.118 1.378 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 2.658 4.260 0.804 0.00 0.00 +0.418 C ATOM 31 F LIG 1 1.947 5.252 0.200 0.00 0.00 -0.166 F ATOM 32 F LIG 1 3.969 4.591 0.657 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.386 4.370 2.134 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 4.025 -0.121 -1.386 0.00 0.00 +0.120 C BRANCH 34 39 ATOM 35 C LIG 1 5.413 -4.445 0.544 0.00 0.00 +0.105 C ATOM 36 N LIG 1 6.130 -3.177 0.470 0.00 0.00 -0.303 NA ATOM 37 C LIG 1 6.176 -2.678 -0.922 0.00 0.00 +0.103 C ATOM 38 C LIG 1 6.280 -1.127 -1.015 0.00 0.00 +0.074 C ATOM 39 N LIG 1 5.100 -0.433 -0.431 0.00 0.00 -0.293 NA ATOM 40 C LIG 1 4.561 -1.207 0.720 0.00 0.00 +0.100 C ATOM 41 C LIG 1 5.573 -2.165 1.387 0.00 0.00 +0.099 C BRANCH 38 42 ATOM 42 C LIG 1 6.619 -0.696 -2.423 0.00 0.00 +0.007 C ATOM 43 C LIG 1 7.204 0.670 -2.688 0.00 0.00 +0.005 C ATOM 44 C LIG 1 8.061 -0.553 -2.849 0.00 0.00 +0.005 C ENDBRANCH 38 42 ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 8