REMARK Name = BDB040226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.379 -0.897 -0.198 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.121 -1.267 0.293 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.201 -1.920 1.268 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.880 -0.692 -0.614 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.258 -0.782 -0.546 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.007 -0.136 -1.539 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.338 0.586 -2.558 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -0.933 0.667 -2.612 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.220 0.009 -1.615 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.256 -0.085 -1.401 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 5.121 -1.091 0.285 0.00 0.00 -0.039 A ATOM 12 C LIG 1 3.836 -0.770 -0.215 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.641 -1.255 0.353 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.748 -2.092 1.465 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.996 -2.435 1.986 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.160 -1.942 1.403 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 6.470 -0.491 -0.370 0.00 0.00 +0.013 C ATOM 18 C LIG 1 6.484 -0.423 -1.937 0.00 0.00 +0.087 C ATOM 19 C LIG 1 7.952 -0.889 -1.917 0.00 0.00 +0.251 C ATOM 20 F LIG 1 8.867 0.105 -1.972 0.00 0.00 -0.206 F ATOM 21 F LIG 1 8.290 -1.780 -2.875 0.00 0.00 -0.206 F ATOM 22 C LIG 1 7.684 -1.476 -0.519 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 6.800 0.881 0.271 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 5.024 1.909 2.634 0.00 0.00 +0.151 C ATOM 25 N LIG 1 6.291 1.238 2.743 0.00 0.00 -0.320 N ATOM 26 C LIG 1 7.097 0.786 1.730 0.00 0.00 +0.134 A ATOM 27 N LIG 1 8.171 0.241 2.265 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 8.060 0.320 3.632 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 6.927 0.921 3.904 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -0.224 1.441 -3.689 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.521 2.462 -3.179 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.650 0.664 -4.387 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -1.052 2.000 -4.611 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -4.518 -0.182 -1.514 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 -5.053 1.118 -1.120 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 -4.717 1.359 -0.189 0.00 0.00 +0.122 HD BRANCH 35 37 ATOM 37 C LIG 1 -6.517 1.171 -1.179 0.00 0.00 +0.115 C BRANCH 37 38 ATOM 38 C LIG 1 -7.279 0.324 -0.152 0.00 0.00 +0.161 C ATOM 39 O LIG 1 -8.693 0.530 -0.278 0.00 0.00 -0.342 OA ATOM 40 C LIG 1 -9.222 0.244 1.027 0.00 0.00 +0.165 C ATOM 41 C LIG 1 -9.947 -1.096 0.995 0.00 0.00 +0.074 C ATOM 42 C LIG 1 -10.162 1.373 1.428 0.00 0.00 +0.074 C ATOM 43 O LIG 1 -8.146 0.162 1.975 0.00 0.00 -0.347 OA ATOM 44 C LIG 1 -7.016 0.697 1.287 0.00 0.00 +0.196 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9