REMARK Name = BDB004772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.347 -1.269 -0.697 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.098 -1.512 -1.146 0.00 0.00 -0.030 C ATOM 3 C LIG 1 -1.182 -0.952 -0.351 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -2.477 -1.030 -0.706 0.00 0.00 +0.011 C ATOM 5 C LIG 1 -2.900 -1.735 -1.974 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.786 -2.487 -2.722 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -0.387 -2.220 -2.252 0.00 0.00 -0.021 C BRANCH 4 8 ATOM 8 N LIG 1 -3.426 -0.439 0.113 0.00 0.00 -0.285 N ATOM 9 H LIG 1 -3.068 -0.006 0.959 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -4.794 -0.360 -0.097 0.00 0.00 +0.251 C ATOM 11 O LIG 1 -5.384 -0.804 -1.078 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.601 0.327 0.958 0.00 0.00 +0.072 A ATOM 13 C LIG 1 -5.038 0.905 2.101 0.00 0.00 +0.138 A ATOM 14 F LIG 1 -3.713 0.870 2.310 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -5.829 1.535 3.059 0.00 0.00 +0.077 A ATOM 16 C LIG 1 -7.203 1.591 2.872 0.00 0.00 +0.126 A ATOM 17 F LIG 1 -7.969 2.195 3.788 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -7.795 1.028 1.747 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -6.995 0.397 0.790 0.00 0.00 +0.019 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 1.544 0.189 -0.683 0.00 0.00 -0.322 N ATOM 21 H LIG 1 1.009 0.626 -1.431 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 2.872 0.661 -0.782 0.00 0.00 +0.130 A ATOM 23 C LIG 1 3.113 2.051 -0.734 0.00 0.00 +0.041 A ATOM 24 C LIG 1 4.453 2.466 -0.858 0.00 0.00 +0.088 A ATOM 25 C LIG 1 4.712 3.853 -0.826 0.00 0.00 +0.063 A ATOM 26 C LIG 1 3.672 4.789 -0.664 0.00 0.00 +0.015 A ATOM 27 C LIG 1 2.359 4.369 -0.527 0.00 0.00 +0.002 A ATOM 28 N LIG 1 5.439 1.551 -1.000 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 5.098 0.257 -1.008 0.00 0.00 +0.223 A ATOM 30 C LIG 1 2.083 3.010 -0.560 0.00 0.00 +0.013 A ATOM 31 N LIG 1 3.864 -0.231 -0.911 0.00 0.00 -0.220 NA BRANCH 25 32 ATOM 32 C LIG 1 6.085 4.434 -0.955 0.00 0.00 +0.244 C ATOM 33 O LIG 1 6.275 5.646 -0.923 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 7.140 3.586 -1.111 0.00 0.00 -0.325 N ATOM 35 H LIG 1 7.002 2.579 -1.121 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 8.072 3.968 -1.182 0.00 0.00 +0.145 HD ENDBRANCH 25 32 ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 1 37 ATOM 37 C LIG 1 1.654 -1.877 0.685 0.00 0.00 +0.055 C BRANCH 37 38 ATOM 38 C LIG 1 1.486 -3.393 0.707 0.00 0.00 +0.161 C BRANCH 38 40 ATOM 39 C LIG 1 1.732 -5.280 2.100 0.00 0.00 +0.193 C ATOM 40 O LIG 1 1.863 -3.868 2.001 0.00 0.00 -0.383 OA ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 9