REMARK Name = BDB035458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.626 0.021 -1.503 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.004 -0.355 -0.312 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.456 -0.716 0.756 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.449 -0.223 -0.531 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.483 -0.491 0.349 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.794 -0.283 -0.099 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.015 0.196 -1.415 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.951 0.465 -2.296 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.661 0.242 -1.823 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.347 0.439 -2.506 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.336 -0.467 -1.050 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.944 -0.484 -0.826 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -2.025 0.027 -1.757 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.532 0.551 -2.954 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.906 0.592 -3.196 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.799 0.096 -2.250 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 -5.341 -1.000 -0.018 0.00 0.00 +0.061 C ATOM 18 C LIG 1 -4.747 -1.919 1.073 0.00 0.00 +0.094 C ATOM 19 C LIG 1 -5.925 -2.730 1.575 0.00 0.00 +0.250 C ATOM 20 F LIG 1 -6.517 -2.101 2.614 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -5.511 -3.934 2.028 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -6.890 -2.883 0.416 0.00 0.00 +0.077 C ATOM 23 C LIG 1 -6.301 -2.021 -0.704 0.00 0.00 +0.025 C BRANCH 17 26 ATOM 24 C LIG 1 -4.266 1.615 1.503 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -5.633 1.247 1.249 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -6.135 0.146 0.594 0.00 0.00 +0.144 A ATOM 27 N LIG 1 -7.452 0.260 0.562 0.00 0.00 -0.134 NA ATOM 28 N LIG 1 -7.811 1.419 1.198 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -6.712 2.000 1.608 0.00 0.00 +0.224 A ENDBRANCH 17 26 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 3.187 0.977 -3.691 0.00 0.00 +0.418 C ATOM 31 F LIG 1 4.498 1.150 -4.005 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.584 2.179 -3.904 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.679 0.139 -4.636 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 4.972 -0.546 0.814 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 5.602 0.718 1.193 0.00 0.00 -0.307 NA ATOM 36 H LIG 1 4.934 1.262 1.739 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 6.903 0.529 1.864 0.00 0.00 +0.017 C ATOM 38 C LIG 1 7.527 1.946 2.036 0.00 0.00 +0.022 C ATOM 39 C LIG 1 8.193 1.782 0.655 0.00 0.00 +0.004 C ATOM 40 C LIG 1 8.007 0.259 0.803 0.00 0.00 +0.022 C ATOM 41 C LIG 1 6.865 -0.313 3.122 0.00 0.00 +0.027 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 7