REMARK Name = BDB022503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.821 -0.095 0.510 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.756 1.318 0.509 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.537 1.937 0.804 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.592 1.170 1.106 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.534 -0.234 1.124 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -0.691 -0.854 0.821 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.933 2.050 0.196 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.828 2.809 -1.077 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -2.870 4.340 -0.865 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.020 4.844 -0.083 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.104 5.308 -0.944 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.515 3.829 0.876 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.419 2.850 1.347 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 1.729 -1.031 1.444 0.00 0.00 +0.018 A ATOM 15 C LIG 1 1.732 -1.977 2.479 0.00 0.00 +0.131 A ATOM 16 F LIG 1 0.632 -2.170 3.223 0.00 0.00 -0.205 F ATOM 17 C LIG 1 2.868 -2.725 2.784 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.039 -2.544 2.051 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.075 -1.614 1.004 0.00 0.00 -0.033 A ATOM 20 C LIG 1 2.921 -0.863 0.716 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.341 -1.398 0.204 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 5.957 -0.124 0.568 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 6.060 -0.091 1.582 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.253 0.161 -0.060 0.00 0.00 +0.054 C ATOM 25 C LIG 1 7.218 0.124 -1.597 0.00 0.00 +0.019 C ATOM 26 C LIG 1 8.571 0.516 -2.191 0.00 0.00 +0.002 C ATOM 27 C LIG 1 9.698 -0.353 -1.641 0.00 0.00 +0.000 C ATOM 28 C LIG 1 9.736 -0.331 -0.116 0.00 0.00 +0.002 C ATOM 29 C LIG 1 8.387 -0.720 0.490 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 31 ATOM 30 C LIG 1 -3.430 -1.961 0.024 0.00 0.00 +0.248 C ATOM 31 N LIG 1 -3.082 -0.641 0.189 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.760 0.090 -0.008 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -2.681 -2.929 0.064 0.00 0.00 -0.270 OA BRANCH 30 41 ATOM 34 C LIG 1 -6.939 -4.681 -2.294 0.00 0.00 +0.047 C ATOM 35 C LIG 1 -6.561 -3.541 -1.399 0.00 0.00 -0.014 A ATOM 36 C LIG 1 -7.546 -2.697 -0.879 0.00 0.00 +0.129 A ATOM 37 F LIG 1 -8.834 -2.936 -1.172 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -7.226 -1.613 -0.054 0.00 0.00 -0.014 A ATOM 39 C LIG 1 -8.315 -0.763 0.529 0.00 0.00 +0.047 C ATOM 40 C LIG 1 -5.881 -1.375 0.259 0.00 0.00 +0.019 A ATOM 41 C LIG 1 -4.874 -2.192 -0.277 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -5.219 -3.276 -1.097 0.00 0.00 +0.019 A ENDBRANCH 30 41 ENDBRANCH 1 31 TORSDOF 7