REMARK Name = BDB045599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.966 0.943 -1.489 0.00 0.00 +0.411 C ATOM 2 N LIG 1 -1.876 1.262 -0.494 0.00 0.00 -0.187 N ATOM 3 C LIG 1 -2.610 0.272 0.157 0.00 0.00 +0.316 C ATOM 4 N LIG 1 -3.910 0.662 0.432 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -4.254 1.425 -0.136 0.00 0.00 +0.156 HD ATOM 6 O LIG 1 -2.109 -0.793 0.502 0.00 0.00 -0.252 OA ATOM 7 O LIG 1 -0.116 1.723 -1.911 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -4.880 -0.017 1.201 0.00 0.00 +0.042 A ATOM 9 C LIG 1 -4.599 -1.133 1.994 0.00 0.00 +0.069 A ATOM 10 C LIG 1 -5.612 -1.745 2.735 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -6.907 -1.224 2.688 0.00 0.00 +0.091 A ATOM 12 C LIG 1 -7.204 -0.107 1.908 0.00 0.00 +0.125 A ATOM 13 C LIG 1 -6.186 0.495 1.167 0.00 0.00 +0.069 A BRANCH 10 14 ATOM 14 O LIG 1 -5.468 -2.843 3.541 0.00 0.00 -0.495 OA ATOM 15 C LIG 1 -4.184 -3.455 3.568 0.00 0.00 +0.277 C ENDBRANCH 10 14 BRANCH 12 16 ATOM 16 O LIG 1 -8.510 0.296 1.958 0.00 0.00 -0.495 OA ATOM 17 C LIG 1 -8.884 1.390 1.130 0.00 0.00 +0.277 C ENDBRANCH 12 16 ENDBRANCH 4 8 BRANCH 1 18 ATOM 18 O LIG 1 -1.138 -0.309 -1.995 0.00 0.00 -0.439 OA BRANCH 18 19 ATOM 19 C LIG 1 -0.233 -0.713 -3.040 0.00 0.00 +0.246 C BRANCH 19 20 ATOM 20 C LIG 1 1.025 -1.179 -2.396 0.00 0.00 +0.178 A ATOM 21 O LIG 1 1.044 -2.430 -1.868 0.00 0.00 -0.355 OA ATOM 22 N LIG 1 2.290 -2.687 -1.334 0.00 0.00 -0.078 NA ATOM 23 C LIG 1 3.023 -1.574 -1.510 0.00 0.00 +0.114 A ATOM 24 C LIG 1 2.252 -0.594 -2.190 0.00 0.00 +0.079 A BRANCH 23 25 ATOM 25 C LIG 1 4.407 -1.477 -1.036 0.00 0.00 +0.004 A ATOM 26 C LIG 1 5.107 -2.627 -0.634 0.00 0.00 +0.014 A ATOM 27 C LIG 1 6.425 -2.538 -0.177 0.00 0.00 +0.046 A ATOM 28 C LIG 1 7.048 -1.297 -0.096 0.00 0.00 +0.122 A ATOM 29 C LIG 1 6.384 -0.150 -0.518 0.00 0.00 +0.046 A ATOM 30 C LIG 1 5.066 -0.239 -0.977 0.00 0.00 +0.014 A BRANCH 28 31 ATOM 31 O LIG 1 8.341 -1.254 0.338 0.00 0.00 -0.475 OA BRANCH 31 32 ATOM 32 C LIG 1 8.526 -0.716 1.656 0.00 0.00 +0.200 C ATOM 33 C LIG 1 9.592 -1.612 2.314 0.00 0.00 +0.067 C ATOM 34 C LIG 1 9.134 0.690 1.511 0.00 0.00 +0.067 C BRANCH 32 35 ATOM 35 C LIG 1 7.311 -0.641 2.617 0.00 0.00 +0.348 C ATOM 36 O LIG 1 6.734 0.372 2.985 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 6.876 -1.848 3.041 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 6.069 -1.646 3.558 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 23 25 ENDBRANCH 19 20 BRANCH 19 40 ATOM 39 C LIG 1 -0.150 -2.240 -5.082 0.00 0.00 +0.008 C ATOM 40 C LIG 1 -0.941 -1.800 -3.859 0.00 0.00 +0.049 C ENDBRANCH 19 40 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 2 41 ATOM 41 C LIG 1 -1.845 2.611 0.059 0.00 0.00 +0.156 C BRANCH 41 42 ATOM 42 C LIG 1 -2.922 3.514 -0.503 0.00 0.00 -0.029 A ATOM 43 C LIG 1 -3.890 4.075 0.346 0.00 0.00 +0.005 A ATOM 44 C LIG 1 -4.892 4.899 -0.167 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -4.936 5.176 -1.532 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -3.974 4.636 -2.383 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -2.969 3.814 -1.872 0.00 0.00 +0.005 A ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 14