REMARK Name = BDB040260 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.179 -0.300 -1.220 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.970 0.390 -1.620 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.159 1.177 -2.528 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.044 0.003 -0.697 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.362 0.423 -0.688 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.215 -0.083 0.306 0.00 0.00 -0.029 A ATOM 7 C LIG 1 -3.691 -0.994 1.257 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -2.345 -1.418 1.231 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.532 -0.894 0.232 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.083 -1.133 -0.050 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.857 -0.907 -1.823 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.537 -0.974 -1.311 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.465 -0.220 -1.820 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.725 0.608 -2.912 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.007 0.695 -3.457 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.055 -0.045 -2.914 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.059 -1.738 -1.154 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.809 -3.226 -0.793 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.078 -3.610 -1.384 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.122 -2.351 -2.099 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.732 -0.957 -0.014 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.360 0.124 -0.570 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 4.873 1.967 0.734 0.00 0.00 +0.151 C ATOM 24 N LIG 1 4.391 0.750 1.330 0.00 0.00 -0.318 N ATOM 25 C LIG 1 4.759 -0.540 1.041 0.00 0.00 +0.168 A ATOM 26 N LIG 1 4.053 -1.354 1.805 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 3.210 -0.597 2.580 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 3.430 0.663 2.291 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -1.803 -2.371 2.264 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -1.034 -1.739 3.189 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.774 -3.023 2.960 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.020 -3.340 1.717 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.676 0.335 0.398 0.00 0.00 +0.084 C BRANCH 33 34 ATOM 34 C LIG 1 -5.776 1.784 0.888 0.00 0.00 +0.010 C ATOM 35 C LIG 1 -5.484 2.995 -0.049 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -6.579 3.760 0.723 0.00 0.00 +0.001 C ATOM 37 C LIG 1 -7.200 2.389 1.061 0.00 0.00 +0.005 C ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 N LIG 1 -6.387 0.103 -0.859 0.00 0.00 -0.323 NA ATOM 39 H LIG 1 -5.963 0.645 -1.609 0.00 0.00 +0.119 HD ATOM 40 H LIG 1 -6.278 -0.875 -1.125 0.00 0.00 +0.119 HD ENDBRANCH 33 38 ENDBRANCH 6 33 TORSDOF 8