REMARK Name = BDB058388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.623 -1.377 -0.855 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.494 -1.325 -1.863 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.877 -1.454 -0.305 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.053 -1.613 0.903 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.596 -1.444 -0.052 0.00 0.00 +0.169 C BRANCH 5 8 ATOM 6 N LIG 1 2.935 -0.658 -0.214 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.056 -0.958 0.751 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 1.701 -0.689 -0.821 0.00 0.00 +0.234 C ATOM 9 O LIG 1 1.496 -0.141 -1.905 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 4.087 -0.038 -0.861 0.00 0.00 +0.160 C BRANCH 10 13 ATOM 11 N LIG 1 6.055 1.280 -0.274 0.00 0.00 -0.284 N ATOM 12 H LIG 1 5.912 1.643 -1.210 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 5.104 0.399 0.213 0.00 0.00 +0.238 C ATOM 14 O LIG 1 5.044 -0.065 1.350 0.00 0.00 -0.273 OA BRANCH 11 17 ATOM 15 C LIG 1 9.101 3.296 0.316 0.00 0.00 +0.122 A ATOM 16 C LIG 1 7.968 2.728 -0.277 0.00 0.00 +0.069 A ATOM 17 C LIG 1 7.170 1.805 0.412 0.00 0.00 +0.037 A ATOM 18 C LIG 1 7.526 1.452 1.713 0.00 0.00 +0.023 A ATOM 19 C LIG 1 8.656 2.016 2.312 0.00 0.00 +0.005 A ATOM 20 C LIG 1 9.443 2.936 1.617 0.00 0.00 +0.046 A BRANCH 15 22 ATOM 21 C LIG 1 10.921 4.810 0.086 0.00 0.00 +0.277 C ATOM 22 O LIG 1 9.778 4.178 -0.481 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 11 17 ENDBRANCH 10 13 BRANCH 10 23 ATOM 23 C LIG 1 4.727 -0.990 -1.887 0.00 0.00 +0.043 C BRANCH 23 24 ATOM 24 C LIG 1 5.387 -2.216 -1.252 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 C LIG 1 5.423 -3.372 -2.219 0.00 0.00 +0.305 C ATOM 26 O LIG 1 4.585 -4.265 -2.236 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 6.454 -3.323 -3.085 0.00 0.00 -0.481 OA ATOM 28 H LIG 1 7.060 -2.569 -2.955 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 29 ATOM 29 C LIG 1 0.976 -2.885 0.287 0.00 0.00 +0.152 C BRANCH 29 30 ATOM 30 C LIG 1 1.637 -3.569 -0.877 0.00 0.00 +0.307 C ATOM 31 O LIG 1 1.315 -3.468 -2.049 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 2.686 -4.315 -0.487 0.00 0.00 -0.481 OA ATOM 33 H LIG 1 3.149 -4.603 -1.319 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 5 29 ENDBRANCH 1 5 BRANCH 3 34 ATOM 34 C LIG 1 -3.044 -1.341 -1.306 0.00 0.00 +0.163 C BRANCH 34 35 ATOM 35 N LIG 1 -4.282 -1.604 -0.580 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -4.246 -1.474 0.424 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -5.445 -1.964 -1.200 0.00 0.00 +0.261 C ATOM 38 O LIG 1 -5.516 -2.137 -2.413 0.00 0.00 -0.269 OA BRANCH 37 39 ATOM 39 C LIG 1 -6.592 -2.109 -0.334 0.00 0.00 +0.103 A ATOM 40 N LIG 1 -7.814 -2.511 -0.829 0.00 0.00 -0.351 N ATOM 41 H LIG 1 -7.974 -2.729 -1.804 0.00 0.00 +0.166 HD ATOM 42 C LIG 1 -8.758 -2.573 0.167 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -8.125 -2.195 1.349 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -8.872 -2.167 2.542 0.00 0.00 +0.030 A ATOM 45 C LIG 1 -10.224 -2.523 2.499 0.00 0.00 +0.042 A ATOM 46 C LIG 1 -10.835 -2.900 1.305 0.00 0.00 +0.022 A ATOM 47 CL LIG 1 -11.150 -2.491 3.952 0.00 0.00 -0.084 Cl ATOM 48 C LIG 1 -10.109 -2.933 0.110 0.00 0.00 +0.027 A ATOM 49 C LIG 1 -6.769 -1.907 1.024 0.00 0.00 +0.041 A ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 50 ATOM 50 C LIG 1 -3.056 0.011 -2.046 0.00 0.00 +0.067 C BRANCH 50 51 ATOM 51 C LIG 1 -3.214 1.218 -1.147 0.00 0.00 -0.045 A ATOM 52 C LIG 1 -4.490 1.641 -0.744 0.00 0.00 +0.012 A ATOM 53 C LIG 1 -4.657 2.735 0.120 0.00 0.00 -0.018 A ATOM 54 C LIG 1 -3.517 3.429 0.585 0.00 0.00 -0.018 A ATOM 55 C LIG 1 -3.685 4.522 1.451 0.00 0.00 +0.008 A ATOM 56 C LIG 1 -4.960 4.923 1.855 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -6.082 4.238 1.398 0.00 0.00 +0.001 A ATOM 58 C LIG 1 -2.244 3.010 0.170 0.00 0.00 +0.009 A ATOM 59 C LIG 1 -5.932 3.151 0.535 0.00 0.00 +0.008 A ATOM 60 C LIG 1 -2.093 1.917 -0.687 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 34 50 ENDBRANCH 3 34 TORSDOF 18