REMARK Name = BDB040312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.961 -0.614 -0.828 0.00 0.00 -0.029 A ATOM 2 C LIG 1 4.167 -1.915 -0.307 0.00 0.00 +0.018 A ATOM 3 C LIG 1 3.094 -2.739 0.084 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.810 -2.220 -0.054 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.489 -2.836 0.278 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.472 -1.805 -0.093 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.170 -0.662 -0.580 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.269 0.411 -0.954 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.612 -0.942 -0.561 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.655 -0.122 -0.955 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.874 -1.996 0.047 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.796 -1.036 -0.397 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.200 -1.179 -0.273 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -4.651 -2.355 0.348 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.761 -3.334 0.789 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.386 -3.158 0.634 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.208 -0.005 -0.800 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -6.614 -0.468 -1.339 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -5.994 -0.558 -2.748 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -6.786 -0.160 -3.767 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -5.505 -1.772 -3.091 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -4.941 0.471 -2.282 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -5.247 1.073 0.305 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -5.886 2.363 -0.071 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -5.213 3.509 -0.413 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -3.790 3.706 -0.485 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -6.166 4.442 -0.683 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -7.355 3.914 -0.515 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -7.180 2.608 -0.123 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 3.316 -4.116 0.650 0.00 0.00 +0.418 C ATOM 31 F LIG 1 4.608 -4.535 0.604 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.588 -5.063 -0.004 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.935 -4.197 1.954 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 5.143 0.247 -1.218 0.00 0.00 +0.143 C BRANCH 34 40 ATOM 35 C LIG 1 5.766 1.022 3.383 0.00 0.00 +0.105 C ATOM 36 N LIG 1 6.639 1.823 2.527 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 7.534 0.968 1.719 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.856 0.248 0.543 0.00 0.00 +0.230 C ATOM 39 O LIG 1 7.318 -0.814 0.120 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 5.782 0.885 -0.073 0.00 0.00 -0.295 N ATOM 41 C LIG 1 5.065 1.975 0.587 0.00 0.00 +0.123 C ATOM 42 C LIG 1 5.897 2.720 1.635 0.00 0.00 +0.103 C ENDBRANCH 34 40 ENDBRANCH 1 34 TORSDOF 7