REMARK Name = BDB040313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.525 1.175 -0.050 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.904 1.050 -1.315 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.541 0.714 -1.441 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.825 0.502 -0.266 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.389 0.135 -0.077 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.241 0.053 1.369 0.00 0.00 -0.263 N ATOM 7 C LIG 1 1.447 0.338 2.019 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.731 0.383 3.202 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.441 0.617 0.974 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.777 0.944 1.114 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.997 -0.280 1.986 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.144 -0.532 1.208 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -3.405 -0.872 1.758 0.00 0.00 -0.036 A ATOM 14 C LIG 1 -3.471 -0.927 3.161 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -2.353 -0.685 3.957 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.128 -0.368 3.372 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -4.721 -1.143 0.815 0.00 0.00 +0.045 C ATOM 18 C LIG 1 -5.637 -2.343 1.284 0.00 0.00 +0.090 C ATOM 19 C LIG 1 -4.825 -3.264 0.352 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -3.774 -3.894 0.922 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -5.532 -4.208 -0.306 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -4.471 -2.010 -0.475 0.00 0.00 +0.090 C BRANCH 17 23 ATOM 23 C LIG 1 -5.383 0.227 0.551 0.00 0.00 +0.244 C ATOM 24 F LIG 1 -4.478 0.976 -0.153 0.00 0.00 -0.236 F BRANCH 23 25 ATOM 25 C LIG 1 -6.693 0.202 -0.162 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -6.915 0.611 -1.453 0.00 0.00 -0.318 N ATOM 27 C LIG 1 -5.968 1.147 -2.394 0.00 0.00 +0.151 C ATOM 28 C LIG 1 -8.243 0.424 -1.688 0.00 0.00 +0.224 A ATOM 29 N LIG 1 -8.814 -0.058 -0.610 0.00 0.00 -0.138 NA ATOM 30 N LIG 1 -7.846 -0.181 0.353 0.00 0.00 -0.132 NA ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 31 ATOM 31 C LIG 1 1.878 0.584 -2.785 0.00 0.00 +0.418 C ATOM 32 F LIG 1 0.832 1.444 -2.928 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.361 -0.659 -2.987 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.708 0.823 -3.835 0.00 0.00 -0.166 F ENDBRANCH 3 31 BRANCH 1 35 ATOM 35 C LIG 1 5.997 1.511 0.052 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 6.782 0.292 0.206 0.00 0.00 -0.312 NA ATOM 37 H LIG 1 6.640 -0.314 -0.599 0.00 0.00 +0.122 HD BRANCH 36 38 ATOM 38 C LIG 1 8.206 0.547 0.408 0.00 0.00 +0.081 C BRANCH 38 40 ATOM 39 C LIG 1 8.897 0.235 -2.034 0.00 0.00 +0.005 C ATOM 40 C LIG 1 8.957 1.122 -0.799 0.00 0.00 +0.012 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 9