REMARK Name = BDB028077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.977 0.913 -0.339 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.223 -0.175 -0.753 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.559 -1.280 -1.136 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.184 0.228 -0.646 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -2.314 -0.501 -0.931 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -3.518 0.148 -0.705 0.00 0.00 +0.056 A ATOM 7 N LIG 1 -3.585 1.436 -0.240 0.00 0.00 -0.255 NA ATOM 8 C LIG 1 -2.450 2.136 0.026 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -1.230 1.530 -0.173 0.00 0.00 +0.004 A ATOM 10 C LIG 1 0.148 2.042 0.052 0.00 0.00 +0.153 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.207 2.308 0.294 0.00 0.00 +0.217 A ATOM 12 N LIG 1 2.870 2.183 0.206 0.00 0.00 -0.198 NA ATOM 13 C LIG 1 2.378 1.019 -0.266 0.00 0.00 +0.132 A ATOM 14 C LIG 1 3.218 -0.021 -0.658 0.00 0.00 +0.048 A ATOM 15 C LIG 1 4.621 0.098 -0.582 0.00 0.00 -0.028 A ATOM 16 C LIG 1 5.099 1.315 -0.078 0.00 0.00 +0.071 A BRANCH 15 17 ATOM 17 C LIG 1 5.605 -1.106 -1.022 0.00 0.00 +0.049 C ATOM 18 C LIG 1 6.908 -0.707 -1.780 0.00 0.00 +0.174 C ATOM 19 O LIG 1 6.631 -1.661 -2.835 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.270 -1.798 -2.375 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 5.757 -2.058 0.183 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 6.758 -3.154 0.062 0.00 0.00 +0.134 A ATOM 23 N LIG 1 6.480 -4.485 -0.119 0.00 0.00 -0.320 N ATOM 24 C LIG 1 5.193 -5.118 -0.208 0.00 0.00 +0.151 C ATOM 25 C LIG 1 7.682 -5.123 -0.147 0.00 0.00 +0.224 A ATOM 26 N LIG 1 8.645 -4.253 0.038 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 8.064 -3.017 0.183 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 O LIG 1 4.766 3.478 0.765 0.00 0.00 -0.477 OA BRANCH 28 30 ATOM 29 C LIG 1 3.374 5.334 0.038 0.00 0.00 +0.048 C ATOM 30 C LIG 1 3.830 4.466 1.199 0.00 0.00 +0.227 C ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 -2.680 3.584 0.575 0.00 0.00 +0.038 C ATOM 32 C LIG 1 -1.929 4.770 -0.099 0.00 0.00 +0.010 C ATOM 33 C LIG 1 -3.159 5.641 0.216 0.00 0.00 +0.001 C ATOM 34 C LIG 1 -3.988 4.343 0.197 0.00 0.00 +0.010 C ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 -4.835 -0.568 -0.962 0.00 0.00 +0.139 C BRANCH 35 36 ATOM 36 N LIG 1 -5.486 -1.107 0.256 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 -6.882 -1.466 -0.046 0.00 0.00 +0.093 C ATOM 38 C LIG 1 -7.617 -1.924 1.216 0.00 0.00 +0.069 C ATOM 39 C LIG 1 -9.059 -2.314 0.894 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -6.858 -3.081 1.844 0.00 0.00 +0.254 C ATOM 41 F LIG 1 -7.442 -3.441 3.016 0.00 0.00 -0.205 F ATOM 42 F LIG 1 -6.924 -4.173 1.034 0.00 0.00 -0.205 F ATOM 43 C LIG 1 -5.405 -2.747 2.094 0.00 0.00 +0.091 C ATOM 44 C LIG 1 -4.752 -2.253 0.811 0.00 0.00 +0.090 C ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 9