REMARK Name = BDB045250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.708 -1.258 2.558 0.00 0.00 +0.115 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.043 -2.461 0.701 0.00 0.00 +0.094 C ATOM 3 C LIG 1 -2.079 -1.494 1.897 0.00 0.00 +0.042 C ATOM 4 C LIG 1 -3.025 -2.186 2.899 0.00 0.00 +0.088 C ATOM 5 N LIG 1 -3.436 -3.458 2.292 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 -3.531 -4.183 3.003 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -2.355 -3.805 1.356 0.00 0.00 +0.103 C BRANCH 2 10 ATOM 8 N LIG 1 -4.029 -0.845 -1.976 0.00 0.00 -0.282 N ATOM 9 C LIG 1 -2.933 -1.106 -1.169 0.00 0.00 +0.303 C ATOM 10 N LIG 1 -3.092 -2.124 -0.269 0.00 0.00 -0.295 N ATOM 11 H LIG 1 -4.021 -2.294 0.082 0.00 0.00 +0.151 HD ATOM 12 O LIG 1 -1.874 -0.488 -1.262 0.00 0.00 -0.253 OA BRANCH 8 14 ATOM 13 C LIG 1 -5.128 -2.906 -2.790 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -5.273 -1.619 -1.994 0.00 0.00 +0.106 C ENDBRANCH 8 14 BRANCH 8 15 ATOM 15 C LIG 1 -3.899 0.210 -2.980 0.00 0.00 +0.144 C BRANCH 15 16 ATOM 16 C LIG 1 -4.597 1.484 -2.560 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -4.064 2.277 -1.534 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -4.704 3.452 -1.138 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.885 3.846 -1.762 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.426 3.067 -2.784 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.785 1.892 -3.182 0.00 0.00 +0.005 A ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 2 10 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 N LIG 1 0.284 -0.632 1.676 0.00 0.00 -0.295 N ATOM 23 C LIG 1 1.207 -1.494 1.062 0.00 0.00 +0.247 C ATOM 24 O LIG 1 1.250 -2.707 1.265 0.00 0.00 -0.270 OA BRANCH 23 25 ATOM 25 C LIG 1 2.183 -0.940 0.106 0.00 0.00 +0.041 A ATOM 26 C LIG 1 3.541 -0.979 0.428 0.00 0.00 +0.062 A ATOM 27 C LIG 1 4.478 -0.451 -0.462 0.00 0.00 +0.163 A ATOM 28 C LIG 1 4.045 0.086 -1.696 0.00 0.00 +0.162 A ATOM 29 C LIG 1 2.682 0.082 -2.019 0.00 0.00 +0.050 A ATOM 30 C LIG 1 1.749 -0.432 -1.119 0.00 0.00 +0.017 A BRANCH 28 31 ATOM 31 O LIG 1 5.032 0.579 -2.515 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 4.626 1.266 -3.690 0.00 0.00 +0.277 C ENDBRANCH 28 31 BRANCH 27 33 ATOM 33 O LIG 1 5.830 -0.406 -0.233 0.00 0.00 -0.488 OA BRANCH 33 34 ATOM 34 C LIG 1 6.334 -0.699 1.067 0.00 0.00 +0.231 C BRANCH 34 35 ATOM 35 C LIG 1 6.129 0.450 2.052 0.00 0.00 +0.069 C BRANCH 35 36 ATOM 36 C LIG 1 6.698 1.768 1.533 0.00 0.00 +0.163 C BRANCH 36 37 ATOM 37 O LIG 1 6.465 2.821 2.472 0.00 0.00 -0.383 OA ATOM 38 C LIG 1 7.460 2.896 3.483 0.00 0.00 +0.193 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 23 25 BRANCH 22 39 ATOM 39 C LIG 1 0.474 0.839 1.732 0.00 0.00 +0.070 C ATOM 40 C LIG 1 1.321 1.224 2.950 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -0.829 1.637 1.704 0.00 0.00 +0.028 C ENDBRANCH 22 39 ENDBRANCH 1 22 TORSDOF 14