REMARK Name = BDB039945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.753 1.066 0.556 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.177 0.034 -0.288 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.560 -0.860 -0.836 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.627 0.186 -0.458 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.495 -0.592 -1.202 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.856 -0.247 -1.215 0.00 0.00 -0.029 A ATOM 7 C LIG 1 5.282 0.885 -0.472 0.00 0.00 +0.018 A ATOM 8 C LIG 1 4.385 1.666 0.284 0.00 0.00 +0.061 A ATOM 9 C LIG 1 3.046 1.290 0.272 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.872 1.910 0.959 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -2.997 0.689 1.030 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -1.650 0.486 0.620 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -0.577 1.314 0.996 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.863 2.403 1.823 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.167 2.652 2.246 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.209 1.812 1.851 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.190 -0.341 0.543 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -3.852 -1.859 0.625 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -4.264 -2.058 -0.752 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -4.244 -0.629 -0.981 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.562 0.034 1.136 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -5.887 1.277 0.660 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 -8.045 0.409 -0.772 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -7.773 -0.711 0.088 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.710 -0.902 0.934 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -6.914 -2.021 1.606 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 -8.085 -2.585 1.166 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -8.587 -1.791 0.252 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 4.845 2.862 1.074 0.00 0.00 +0.418 C ATOM 30 F LIG 1 6.183 3.095 0.990 0.00 0.00 -0.166 F ATOM 31 F LIG 1 4.235 4.009 0.669 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.563 2.741 2.400 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.826 -1.085 -2.031 0.00 0.00 +0.084 C BRANCH 33 34 ATOM 34 C LIG 1 6.919 -1.657 -1.167 0.00 0.00 +0.010 C ATOM 35 C LIG 1 6.683 -2.911 -0.359 0.00 0.00 +0.006 C ATOM 36 C LIG 1 7.593 -2.952 -1.554 0.00 0.00 +0.006 C ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 N LIG 1 6.443 -0.312 -3.102 0.00 0.00 -0.323 NA ATOM 38 H LIG 1 6.950 0.478 -2.713 0.00 0.00 +0.119 HD ATOM 39 H LIG 1 5.708 0.077 -3.688 0.00 0.00 +0.119 HD ENDBRANCH 33 37 ENDBRANCH 6 33 TORSDOF 8