REMARK Name = BDB025901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.866 -0.513 -0.075 0.00 0.00 +0.022 A ATOM 2 C LIG 1 1.404 -1.722 -0.624 0.00 0.00 +0.133 A ATOM 3 F LIG 1 2.266 -2.716 -0.888 0.00 0.00 -0.205 F ATOM 4 C LIG 1 0.060 -1.938 -0.928 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -0.877 -0.933 -0.694 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -0.440 0.291 -0.139 0.00 0.00 +0.056 A ATOM 7 C LIG 1 0.910 0.492 0.167 0.00 0.00 +0.036 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -2.252 -1.078 -0.984 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -2.917 -2.152 -0.228 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -4.468 -2.010 -0.351 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -5.121 -3.334 0.070 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -4.924 -1.461 -1.649 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -6.322 -1.666 -1.981 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -3.980 -1.634 -2.766 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -3.905 -3.074 -3.299 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -2.549 -1.091 -2.437 0.00 0.00 +0.123 C ENDBRANCH 5 8 BRANCH 1 20 ATOM 17 C LIG 1 5.964 0.112 0.829 0.00 0.00 +0.218 A ATOM 18 N LIG 1 5.412 -1.081 1.103 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 4.104 -1.257 0.805 0.00 0.00 +0.124 A ATOM 20 C LIG 1 3.287 -0.299 0.238 0.00 0.00 +0.021 A ATOM 21 C LIG 1 3.954 0.885 -0.002 0.00 0.00 +0.124 A ATOM 22 N LIG 1 5.258 1.110 0.276 0.00 0.00 -0.222 NA BRANCH 17 23 ATOM 23 N LIG 1 7.295 0.315 1.120 0.00 0.00 -0.300 N BRANCH 23 25 ATOM 24 C LIG 1 7.915 -0.724 3.254 0.00 0.00 +0.024 C ATOM 25 C LIG 1 8.074 -0.743 1.741 0.00 0.00 +0.104 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 7.896 1.619 0.894 0.00 0.00 +0.104 C ATOM 27 C LIG 1 8.414 1.734 -0.532 0.00 0.00 +0.024 C ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 6 28 ATOM 28 N LIG 1 -1.457 1.240 0.084 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.374 0.874 -0.180 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.342 2.518 0.564 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.314 3.119 0.844 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.662 3.205 0.673 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.720 2.800 1.593 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -4.877 3.493 1.608 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.079 4.653 0.705 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -6.131 5.277 0.702 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.016 4.969 -0.104 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -4.146 5.773 -0.709 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -2.834 4.273 -0.123 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -3.474 1.657 2.528 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.444 0.470 1.870 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.451 1.541 3.467 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.306 1.775 3.203 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 6 28 TORSDOF 8