REMARK Name = BDB030898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.514 0.532 -0.565 0.00 0.00 +0.046 A ATOM 2 C LIG 1 -3.340 -0.519 0.373 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -2.034 -0.747 0.859 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -0.931 0.008 0.463 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.209 -0.494 1.166 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -0.219 -1.558 1.933 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -1.129 1.042 -0.470 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -1.570 -1.689 1.754 0.00 0.00 -0.359 N ATOM 9 H LIG 1 -2.157 -2.386 2.197 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -2.415 1.292 -0.972 0.00 0.00 +0.025 A ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -4.433 -1.371 0.854 0.00 0.00 -0.014 A ATOM 12 C LIG 1 -4.774 -2.549 0.173 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -5.814 -3.360 0.631 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -6.524 -3.002 1.775 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -6.196 -1.835 2.463 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.156 -1.025 2.005 0.00 0.00 +0.008 A ENDBRANCH 2 11 BRANCH 5 17 ATOM 17 C LIG 1 1.594 -0.059 1.086 0.00 0.00 +0.090 A ATOM 18 C LIG 1 2.312 0.373 2.176 0.00 0.00 +0.099 A ATOM 19 C LIG 1 3.611 0.723 1.894 0.00 0.00 +0.129 A ATOM 20 N LIG 1 4.158 0.672 0.662 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 3.375 0.270 -0.340 0.00 0.00 +0.216 A ATOM 22 N LIG 1 2.106 -0.102 -0.166 0.00 0.00 -0.214 NA BRANCH 18 23 ATOM 23 C LIG 1 1.775 0.469 3.555 0.00 0.00 +0.421 C ATOM 24 F LIG 1 1.629 -0.744 4.156 0.00 0.00 -0.166 F ATOM 25 F LIG 1 0.567 1.088 3.640 0.00 0.00 -0.166 F ATOM 26 F LIG 1 2.594 1.179 4.388 0.00 0.00 -0.166 F ENDBRANCH 18 23 BRANCH 21 27 ATOM 27 N LIG 1 3.812 0.225 -1.638 0.00 0.00 -0.309 N ATOM 28 H LIG 1 3.106 -0.290 -2.154 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 5.188 -0.030 -2.066 0.00 0.00 +0.087 C ATOM 30 C LIG 1 5.953 -1.107 -1.264 0.00 0.00 +0.103 C ATOM 31 N LIG 1 6.607 -0.615 -0.041 0.00 0.00 -0.314 NA ATOM 32 H LIG 1 5.855 -0.234 0.550 0.00 0.00 +0.122 HD ATOM 33 C LIG 1 7.506 0.499 -0.353 0.00 0.00 +0.081 C ATOM 34 C LIG 1 6.759 1.677 -0.975 0.00 0.00 +0.017 C ATOM 35 C LIG 1 5.989 1.268 -2.228 0.00 0.00 +0.025 C ENDBRANCH 27 29 ENDBRANCH 21 27 ENDBRANCH 5 17 BRANCH 1 37 ATOM 36 C LIG 1 -5.242 1.710 -1.951 0.00 0.00 +0.404 C ATOM 37 N LIG 1 -4.817 0.772 -1.057 0.00 0.00 -0.251 N ATOM 38 H LIG 1 -5.563 0.180 -0.716 0.00 0.00 +0.158 HD ATOM 39 O LIG 1 -4.584 2.560 -2.530 0.00 0.00 -0.226 OA BRANCH 36 41 ATOM 40 C LIG 1 -7.174 2.476 -3.030 0.00 0.00 +0.282 C ATOM 41 O LIG 1 -6.585 1.552 -2.114 0.00 0.00 -0.453 OA ENDBRANCH 36 41 ENDBRANCH 1 37 TORSDOF 7