REMARK Name = BDB041580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.484 0.917 -1.052 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -1.926 2.162 -1.340 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -3.233 2.429 -1.191 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -4.139 1.476 -0.743 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.716 0.183 -0.399 0.00 0.00 -0.027 A ATOM 6 C LIG 1 -2.345 -0.072 -0.586 0.00 0.00 +0.048 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.327 -0.568 -1.727 0.00 0.00 -0.032 A ATOM 8 C LIG 1 4.416 0.751 -2.232 0.00 0.00 +0.017 A ATOM 9 C LIG 1 3.291 1.597 -2.301 0.00 0.00 +0.061 A ATOM 10 C LIG 1 2.078 1.082 -1.855 0.00 0.00 -0.006 A ATOM 11 C LIG 1 0.728 1.726 -1.801 0.00 0.00 +0.151 C ATOM 12 N LIG 1 -0.110 0.680 -1.242 0.00 0.00 -0.248 N ATOM 13 C LIG 1 0.603 -0.477 -0.962 0.00 0.00 +0.253 C ATOM 14 O LIG 1 0.249 -1.536 -0.477 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 1.994 -0.216 -1.360 0.00 0.00 +0.043 A ATOM 16 C LIG 1 3.089 -1.056 -1.282 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 3.389 3.001 -2.835 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.647 3.178 -3.962 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.939 3.926 -1.942 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.657 3.376 -3.156 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 5.557 -1.452 -1.659 0.00 0.00 +0.119 C BRANCH 21 25 ATOM 22 C LIG 1 7.305 0.125 2.722 0.00 0.00 +0.009 C ATOM 23 C LIG 1 7.330 -0.963 1.651 0.00 0.00 +0.000 C ATOM 24 C LIG 1 6.340 -0.638 0.510 0.00 0.00 +0.088 C ATOM 25 N LIG 1 5.927 -1.810 -0.284 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 6.928 -2.876 -0.256 0.00 0.00 +0.085 C ATOM 27 C LIG 1 7.084 -3.423 1.167 0.00 0.00 +0.016 C ATOM 28 C LIG 1 7.029 -2.337 2.246 0.00 0.00 +0.006 C ENDBRANCH 21 25 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 -4.738 -0.960 0.143 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -4.202 -1.812 1.352 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -4.926 -0.827 2.301 0.00 0.00 -0.012 C ATOM 32 C LIG 1 -5.571 -1.425 3.534 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -5.872 -0.488 1.126 0.00 0.00 +0.022 C BRANCH 29 34 ATOM 34 C LIG 1 -5.328 -1.776 -1.096 0.00 0.00 +0.144 A ATOM 35 N LIG 1 -5.965 -2.990 -1.150 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -6.300 -3.908 -0.097 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -6.277 -3.196 -2.462 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -5.888 -2.171 -3.176 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -5.301 -1.277 -2.320 0.00 0.00 -0.134 NA ENDBRANCH 29 34 ENDBRANCH 5 29 BRANCH 3 40 ATOM 40 N LIG 1 -3.615 3.726 -1.524 0.00 0.00 -0.327 N ATOM 41 H LIG 1 -2.758 4.187 -1.827 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -4.331 4.482 -0.499 0.00 0.00 +0.129 C BRANCH 42 43 ATOM 43 C LIG 1 -3.458 4.786 0.728 0.00 0.00 +0.200 C BRANCH 43 44 ATOM 44 N LIG 1 -4.191 5.653 1.665 0.00 0.00 -0.109 NA ATOM 45 N LIG 1 -3.954 6.871 1.573 0.00 0.00 -0.167 NA ATOM 46 N LIG 1 -3.739 7.987 1.483 0.00 0.00 +0.068 NA ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 3 40 TORSDOF 10