REMARK Name = BDB048545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.094 -0.277 -0.052 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.425 -1.588 0.371 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.388 -2.436 0.765 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.942 -1.999 0.747 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.278 -0.700 0.336 0.00 0.00 -0.016 A ATOM 6 C LIG 1 0.236 0.153 -0.063 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.781 -1.978 0.350 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.148 -2.788 -0.833 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -3.090 -4.309 -0.570 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -3.804 -4.771 0.640 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.254 -4.686 0.476 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.343 -3.985 1.803 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.350 -2.448 1.630 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.682 -0.247 0.320 0.00 0.00 -0.018 A ATOM 15 C LIG 1 3.221 0.409 -0.796 0.00 0.00 +0.010 A ATOM 16 C LIG 1 4.554 0.839 -0.811 0.00 0.00 +0.024 A ATOM 17 C LIG 1 5.388 0.623 0.291 0.00 0.00 +0.033 A ATOM 18 C LIG 1 4.864 -0.026 1.407 0.00 0.00 +0.024 A ATOM 19 C LIG 1 3.528 -0.454 1.420 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 6.716 1.086 0.196 0.00 0.00 -0.285 N ATOM 21 H LIG 1 6.957 1.554 -0.669 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 7.720 0.983 1.146 0.00 0.00 +0.218 C ATOM 23 O LIG 1 7.632 0.451 2.247 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 9.014 1.607 0.651 0.00 0.00 +0.111 C BRANCH 24 25 ATOM 25 C LIG 1 10.091 1.597 1.730 0.00 0.00 +0.087 C BRANCH 25 26 ATOM 26 N LIG 1 11.330 2.190 1.223 0.00 0.00 -0.330 NA ATOM 27 H LIG 1 11.729 1.584 0.506 0.00 0.00 +0.118 HD ATOM 28 H LIG 1 12.015 2.212 1.979 0.00 0.00 +0.118 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 30 ATOM 29 C LIG 1 -2.172 1.822 -0.913 0.00 0.00 +0.250 C ATOM 30 N LIG 1 -2.186 0.535 -0.431 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -3.072 0.045 -0.328 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -1.193 2.532 -1.107 0.00 0.00 -0.270 OA BRANCH 29 37 ATOM 33 C LIG 1 -6.858 1.865 -2.930 0.00 0.00 +0.048 C ATOM 34 C LIG 1 -5.757 2.451 -2.091 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -4.516 1.809 -1.923 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -4.231 0.301 -2.733 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -3.513 2.416 -1.147 0.00 0.00 +0.057 A ATOM 38 C LIG 1 -3.737 3.673 -0.558 0.00 0.00 +0.040 A ATOM 39 C LIG 1 -4.973 4.303 -0.676 0.00 0.00 +0.061 A ATOM 40 C LIG 1 -5.953 3.695 -1.476 0.00 0.00 +0.148 A ATOM 41 F LIG 1 -7.125 4.333 -1.640 0.00 0.00 -0.203 F BRANCH 39 42 ATOM 42 N LIG 1 -5.149 5.605 -0.188 0.00 0.00 -0.356 N ATOM 43 H LIG 1 -6.127 5.876 -0.103 0.00 0.00 +0.142 HD ATOM 44 H LIG 1 -4.595 5.840 0.629 0.00 0.00 +0.142 HD ENDBRANCH 39 42 ENDBRANCH 29 37 ENDBRANCH 1 30 TORSDOF 9