REMARK Name = BDB026104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.701 -0.454 1.022 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.195 0.602 0.227 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.159 0.633 -0.131 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.050 -0.376 0.281 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.524 -1.410 1.070 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.317 -2.410 1.486 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.821 -1.456 1.437 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -5.022 -3.510 0.021 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.900 -2.837 0.830 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -3.949 -3.060 2.299 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -4.653 -4.250 2.747 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.370 -1.854 3.020 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.405 -0.672 2.772 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -3.084 -0.464 1.338 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.852 -1.330 0.410 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.468 -0.341 -0.104 0.00 0.00 +0.021 A ATOM 17 C LIG 1 3.505 -0.663 0.747 0.00 0.00 +0.124 A ATOM 18 N LIG 1 4.817 -0.632 0.416 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 5.141 -0.270 -0.833 0.00 0.00 +0.218 A ATOM 20 N LIG 1 4.209 0.070 -1.738 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 2.911 0.023 -1.360 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 6.488 -0.224 -1.234 0.00 0.00 -0.292 N ATOM 23 C LIG 1 7.475 -0.662 -0.214 0.00 0.00 +0.099 C ATOM 24 C LIG 1 7.386 -2.173 0.046 0.00 0.00 +0.030 C ATOM 25 C LIG 1 8.918 -0.375 -0.708 0.00 0.00 +0.182 C ATOM 26 O LIG 1 9.098 0.984 -1.128 0.00 0.00 -0.376 OA ATOM 27 C LIG 1 8.215 1.261 -2.222 0.00 0.00 +0.179 C ATOM 28 C LIG 1 6.753 1.120 -1.791 0.00 0.00 +0.136 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 29 ATOM 29 N LIG 1 -2.129 1.595 -0.141 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.060 1.397 0.222 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.908 2.748 -0.852 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.846 3.143 -1.319 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.125 3.605 -0.963 0.00 0.00 +0.062 A ATOM 34 C LIG 1 -4.333 3.240 -1.697 0.00 0.00 +0.036 A ATOM 35 C LIG 1 -5.362 4.109 -1.742 0.00 0.00 +0.080 A ATOM 36 C LIG 1 -5.278 5.423 -1.055 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -6.216 6.209 -1.080 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.097 5.681 -0.408 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -4.028 6.585 0.047 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -3.041 4.805 -0.364 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -4.395 1.927 -2.413 0.00 0.00 +0.372 C ATOM 42 F LIG 1 -3.266 1.677 -3.122 0.00 0.00 -0.204 F ATOM 43 F LIG 1 -4.533 0.907 -1.524 0.00 0.00 -0.204 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6