REMARK Name = BDB022516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.915 1.409 0.077 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.253 0.170 -0.071 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.091 0.129 -0.453 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.818 1.312 -0.685 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.149 2.537 -0.525 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.198 2.587 -0.152 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.834 2.932 1.724 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.702 3.159 0.831 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.438 3.349 1.575 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.563 2.086 1.738 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.284 1.405 0.448 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.153 1.849 -0.673 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.593 2.065 -0.162 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.240 1.263 -1.079 0.00 0.00 +0.024 A ATOM 15 C LIG 1 2.748 2.030 -2.132 0.00 0.00 +0.149 A ATOM 16 F LIG 1 1.957 2.846 -2.845 0.00 0.00 -0.203 F ATOM 17 C LIG 1 4.094 1.946 -2.454 0.00 0.00 +0.153 A ATOM 18 N LIG 1 4.978 1.156 -1.805 0.00 0.00 -0.218 NA ATOM 19 C LIG 1 4.482 0.412 -0.796 0.00 0.00 +0.216 A ATOM 20 C LIG 1 3.149 0.436 -0.402 0.00 0.00 +0.078 A BRANCH 19 21 ATOM 21 O LIG 1 5.313 -0.414 -0.069 0.00 0.00 -0.473 OA BRANCH 21 22 ATOM 22 C LIG 1 6.657 -0.516 -0.557 0.00 0.00 +0.179 C ATOM 23 C LIG 1 7.210 -1.867 -0.084 0.00 0.00 +0.072 C ATOM 24 C LIG 1 8.719 -1.832 0.122 0.00 0.00 +0.163 C ATOM 25 O LIG 1 9.318 -0.901 -0.771 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 8.965 0.452 -0.474 0.00 0.00 +0.163 C ATOM 27 C LIG 1 7.525 0.609 0.000 0.00 0.00 +0.072 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -2.038 -0.973 0.195 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.993 -0.717 0.444 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.646 -2.286 0.210 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.525 -2.735 0.007 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.751 -3.212 0.593 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.945 -3.445 -0.213 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -4.872 -4.323 0.223 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -4.689 -5.044 1.507 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -5.534 -5.828 1.919 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -3.526 -4.771 2.182 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -3.389 -5.278 3.050 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -2.574 -3.886 1.741 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -4.093 -2.730 -1.519 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -2.989 -2.823 -2.297 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.351 -1.411 -1.329 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -5.127 -3.214 -2.256 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7