REMARK Name = BDB058408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.267 1.385 1.381 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.345 0.611 2.035 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.826 1.400 0.540 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.858 2.062 -0.498 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.986 0.488 0.972 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.184 0.967 0.289 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -3.058 1.319 -0.652 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.369 1.180 0.941 0.00 0.00 +0.261 C ATOM 9 O LIG 1 -4.518 0.959 2.139 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.442 1.695 0.120 0.00 0.00 +0.103 A ATOM 11 N LIG 1 -6.697 1.910 0.647 0.00 0.00 -0.351 N ATOM 12 H LIG 1 -6.933 1.722 1.613 0.00 0.00 +0.166 HD ATOM 13 C LIG 1 -7.560 2.396 -0.306 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -6.837 2.497 -1.493 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -7.487 2.974 -2.647 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -8.837 3.330 -2.562 0.00 0.00 +0.042 A ATOM 17 C LIG 1 -9.539 3.220 -1.364 0.00 0.00 +0.022 A ATOM 18 CL LIG 1 -9.645 3.914 -3.968 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -8.911 2.748 -0.207 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -5.513 2.054 -1.216 0.00 0.00 +0.041 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 -1.649 -0.962 0.591 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -2.683 -1.962 1.052 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -3.671 -2.420 0.167 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -4.657 -3.330 0.584 0.00 0.00 -0.018 A ATOM 25 C LIG 1 -4.651 -3.793 1.919 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -5.637 -4.702 2.336 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -6.617 -5.148 1.448 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -6.625 -4.691 0.133 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.661 -3.330 2.799 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -5.651 -3.787 -0.296 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -2.689 -2.423 2.371 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 1.538 1.959 0.941 0.00 0.00 +0.169 C BRANCH 32 35 ATOM 33 N LIG 1 3.298 1.419 -0.682 0.00 0.00 -0.302 N ATOM 34 H LIG 1 3.573 2.395 -0.586 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 2.280 0.911 0.085 0.00 0.00 +0.234 C ATOM 36 O LIG 1 2.014 -0.290 0.129 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 4.261 0.565 -1.369 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 C LIG 1 5.644 1.213 -1.158 0.00 0.00 +0.234 C ATOM 39 N LIG 1 6.713 0.399 -1.456 0.00 0.00 -0.310 N ATOM 40 H LIG 1 6.547 -0.591 -1.585 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 5.759 2.377 -0.773 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 8.069 0.786 -1.132 0.00 0.00 +0.139 C BRANCH 42 43 ATOM 43 C LIG 1 8.540 0.063 0.103 0.00 0.00 -0.030 A ATOM 44 C LIG 1 9.461 -0.991 0.011 0.00 0.00 +0.005 A ATOM 45 C LIG 1 9.875 -1.670 1.158 0.00 0.00 +0.000 A ATOM 46 C LIG 1 9.371 -1.308 2.406 0.00 0.00 +0.000 A ATOM 47 C LIG 1 8.452 -0.266 2.509 0.00 0.00 +0.000 A ATOM 48 C LIG 1 8.039 0.417 1.365 0.00 0.00 +0.005 A ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 49 ATOM 49 C LIG 1 3.950 0.434 -2.861 0.00 0.00 +0.043 C BRANCH 49 50 ATOM 50 C LIG 1 2.653 -0.327 -3.124 0.00 0.00 +0.123 C BRANCH 50 52 ATOM 51 O LIG 1 1.624 -0.043 -5.309 0.00 0.00 -0.251 OA ATOM 52 C LIG 1 2.459 -0.567 -4.592 0.00 0.00 +0.305 C BRANCH 52 53 ATOM 53 O LIG 1 3.332 -1.463 -5.093 0.00 0.00 -0.481 OA ATOM 54 H LIG 1 3.078 -1.530 -6.038 0.00 0.00 +0.295 HD ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 37 49 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 55 ATOM 55 C LIG 1 2.396 2.397 2.124 0.00 0.00 +0.152 C BRANCH 55 56 ATOM 56 C LIG 1 3.039 1.235 2.825 0.00 0.00 +0.307 C ATOM 57 O LIG 1 4.237 1.030 2.922 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O LIG 1 2.147 0.395 3.384 0.00 0.00 -0.481 OA ATOM 59 H LIG 1 2.706 -0.304 3.790 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 32 55 ENDBRANCH 1 32 TORSDOF 18