REMARK Name = BDB040131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.401 1.018 0.481 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -1.871 0.121 1.443 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.533 -0.313 1.397 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.259 0.178 0.364 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.692 -0.099 0.046 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.942 0.702 -1.144 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.796 1.402 -1.535 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.593 2.160 -2.466 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.261 1.062 -0.573 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.573 1.499 -0.542 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.219 0.746 -1.769 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.276 -0.056 -1.297 0.00 0.00 +0.030 A ATOM 13 C LIG 1 5.572 -0.055 -1.869 0.00 0.00 -0.011 A ATOM 14 C LIG 1 5.770 0.814 -2.956 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.743 1.617 -3.446 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.478 1.579 -2.859 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.748 -1.000 -1.312 0.00 0.00 +0.134 C ATOM 18 O LIG 1 6.262 -2.124 -0.487 0.00 0.00 -0.365 OA ATOM 19 C LIG 1 6.472 -3.043 -1.587 0.00 0.00 +0.164 C ATOM 20 C LIG 1 7.330 -2.027 -2.326 0.00 0.00 +0.071 C BRANCH 17 21 ATOM 21 C LIG 1 7.849 -0.219 -0.564 0.00 0.00 +0.269 C ATOM 22 F LIG 1 8.567 0.477 -1.500 0.00 0.00 -0.234 F BRANCH 21 23 ATOM 23 C LIG 1 7.344 0.689 0.509 0.00 0.00 +0.170 A ATOM 24 N LIG 1 6.917 0.294 1.753 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.865 -1.031 2.309 0.00 0.00 +0.151 C ATOM 26 C LIG 1 6.537 1.428 2.404 0.00 0.00 +0.224 A ATOM 27 N LIG 1 6.729 2.465 1.627 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 7.237 2.004 0.438 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 0.021 -1.279 2.407 0.00 0.00 +0.418 C ATOM 30 F LIG 1 1.138 -0.799 3.022 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.397 -2.458 1.837 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.847 -1.601 3.404 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -3.852 1.459 0.568 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 -6.035 0.454 1.277 0.00 0.00 +0.074 C ATOM 35 N LIG 1 -4.761 0.323 0.526 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 -4.987 -0.204 -0.831 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -5.752 -1.551 -0.811 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -6.971 -1.525 0.024 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -7.555 -2.860 0.127 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -6.625 -0.996 1.360 0.00 0.00 +0.103 C BRANCH 34 42 ATOM 41 C LIG 1 -8.405 1.425 1.560 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -7.096 1.491 0.752 0.00 0.00 +0.001 C ATOM 43 C LIG 1 -6.608 2.945 0.790 0.00 0.00 +0.009 C ENDBRANCH 34 42 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 8