REMARK Name = BDB033342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.996 -0.946 -1.290 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.922 -1.918 -1.322 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.933 -0.734 -1.214 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.290 -0.821 -2.133 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.488 -1.337 -1.337 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.886 -0.400 -0.273 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.765 0.391 0.260 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.563 -0.362 0.234 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.105 0.068 -1.824 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.337 -1.637 -1.212 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.220 -1.247 -1.947 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.244 -1.199 -3.300 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.390 -1.546 -3.904 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.504 -1.974 -3.300 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.441 -2.009 -1.955 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.448 -1.772 0.147 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.211 0.544 0.934 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.883 -0.818 0.957 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.989 -1.293 1.925 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.384 -0.407 2.816 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.680 0.951 2.742 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -3.090 1.799 3.595 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.587 1.438 1.812 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.566 1.039 0.360 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.212 1.108 0.014 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -5.775 1.660 -0.992 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.577 1.647 -0.530 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.416 3.164 -0.642 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.632 0.983 -1.907 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -8.740 -0.879 1.413 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -8.061 0.466 1.619 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 2.662 -1.057 0.795 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 3.942 -1.810 0.326 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.801 -1.025 -0.513 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 5.416 0.085 0.148 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.314 -0.378 1.307 0.00 0.00 +0.102 C ATOM 37 C LIG 1 5.528 -1.293 2.251 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.748 -2.374 1.502 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.474 -1.098 0.734 0.00 0.00 -0.185 NA ATOM 40 H LIG 1 7.276 -1.988 0.275 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 8.957 -1.064 1.524 0.00 0.00 +0.060 S ATOM 42 O LIG 1 8.681 -1.266 2.932 0.00 0.00 -0.153 OA ATOM 43 O LIG 1 9.780 -2.011 0.802 0.00 0.00 -0.153 OA BRANCH 41 44 ATOM 44 C LIG 1 9.589 0.543 1.263 0.00 0.00 +0.122 A ATOM 45 C LIG 1 9.574 1.157 -0.051 0.00 0.00 +0.038 A ATOM 46 C LIG 1 10.041 2.403 -0.246 0.00 0.00 +0.016 A ATOM 47 C LIG 1 10.060 3.098 -1.568 0.00 0.00 +0.049 C ATOM 48 C LIG 1 10.592 3.159 0.926 0.00 0.00 +0.252 A ATOM 49 O LIG 1 11.021 4.303 0.823 0.00 0.00 -0.268 OA ATOM 50 N LIG 1 10.585 2.491 2.129 0.00 0.00 -0.327 N ATOM 51 H LIG 1 10.967 3.006 2.915 0.00 0.00 +0.168 HD ATOM 52 C LIG 1 10.099 1.218 2.304 0.00 0.00 +0.114 A ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11