REMARK Name = BDB036073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.511 -0.100 1.270 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.217 -1.036 0.481 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.548 -2.140 -0.054 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.183 -2.311 0.181 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.517 -1.359 0.926 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.139 -0.255 1.481 0.00 0.00 +0.060 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.964 -1.565 1.158 0.00 0.00 +0.247 C ATOM 8 N LIG 1 2.848 -0.531 0.795 0.00 0.00 -0.294 N ATOM 9 C LIG 1 4.298 -0.704 1.040 0.00 0.00 +0.077 C ATOM 10 C LIG 1 4.883 -1.606 -0.061 0.00 0.00 +0.022 C ATOM 11 C LIG 1 4.598 -0.999 -1.446 0.00 0.00 +0.003 C ATOM 12 C LIG 1 3.122 -0.633 -1.637 0.00 0.00 +0.019 C ATOM 13 C LIG 1 2.587 0.188 -0.459 0.00 0.00 +0.108 C ATOM 14 O LIG 1 2.301 -2.635 1.654 0.00 0.00 -0.270 OA BRANCH 9 15 ATOM 15 C LIG 1 4.662 -1.088 2.491 0.00 0.00 +0.035 C BRANCH 15 16 ATOM 16 C LIG 1 6.154 -1.298 2.763 0.00 0.00 +0.091 C BRANCH 16 17 ATOM 17 C LIG 1 6.990 -0.153 2.373 0.00 0.00 -0.097 C ATOM 18 C LIG 1 7.706 0.742 2.012 0.00 0.00 -0.066 C BRANCH 18 19 ATOM 19 C LIG 1 8.587 1.760 1.531 0.00 0.00 +0.030 A ATOM 20 C LIG 1 9.711 1.436 0.790 0.00 0.00 -0.003 A ATOM 21 C LIG 1 10.242 0.102 0.387 0.00 0.00 +0.146 C ATOM 22 N LIG 1 11.404 0.449 -0.418 0.00 0.00 -0.282 N ATOM 23 C LIG 1 11.643 1.812 -0.434 0.00 0.00 +0.248 C ATOM 24 O LIG 1 12.578 2.406 -0.933 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 10.550 2.443 0.314 0.00 0.00 +0.043 A ATOM 26 C LIG 1 10.323 3.785 0.554 0.00 0.00 +0.013 A ATOM 27 C LIG 1 9.195 4.118 1.305 0.00 0.00 +0.002 A ATOM 28 C LIG 1 8.331 3.113 1.788 0.00 0.00 +0.017 A BRANCH 22 29 ATOM 29 C LIG 1 12.297 -0.577 -0.945 0.00 0.00 +0.163 C ATOM 30 C LIG 1 13.628 -0.562 -0.191 0.00 0.00 +0.240 C ATOM 31 O LIG 1 13.696 -0.733 1.026 0.00 0.00 -0.273 OA ATOM 32 N LIG 1 14.758 -0.308 -0.925 0.00 0.00 -0.255 N ATOM 33 H LIG 1 15.624 -0.295 -0.406 0.00 0.00 +0.158 HD ATOM 34 C LIG 1 14.845 0.144 -2.216 0.00 0.00 +0.219 C ATOM 35 O LIG 1 15.937 0.416 -2.711 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 13.557 0.314 -2.979 0.00 0.00 +0.098 C ATOM 37 C LIG 1 12.453 -0.590 -2.463 0.00 0.00 +0.041 C ENDBRANCH 22 29 ENDBRANCH 18 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 5 7 BRANCH 2 38 ATOM 38 N LIG 1 -3.605 -0.811 0.319 0.00 0.00 -0.281 N ATOM 39 H LIG 1 -3.926 -0.007 0.848 0.00 0.00 +0.155 HD ATOM 40 C LIG 1 -4.463 -1.434 -0.561 0.00 0.00 +0.235 C ATOM 41 O LIG 1 -4.111 -2.235 -1.431 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -5.973 -1.145 -0.364 0.00 0.00 +0.149 C ATOM 43 C LIG 1 -6.416 0.097 0.441 0.00 0.00 +0.061 C ATOM 44 C LIG 1 -7.689 0.619 -0.303 0.00 0.00 +0.037 C ATOM 45 C LIG 1 -7.446 1.969 -0.982 0.00 0.00 -0.017 A ATOM 46 C LIG 1 -8.572 2.781 -0.825 0.00 0.00 +0.032 A ATOM 47 C LIG 1 -8.668 4.011 -1.451 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -7.582 4.453 -2.205 0.00 0.00 +0.043 A ATOM 49 C LIG 1 -6.436 3.657 -2.352 0.00 0.00 +0.020 A ATOM 50 CL LIG 1 -7.652 5.988 -2.983 0.00 0.00 -0.083 Cl ATOM 51 N LIG 1 -9.610 2.172 -0.074 0.00 0.00 -0.343 N ATOM 52 H LIG 1 -10.325 1.847 -0.724 0.00 0.00 +0.146 HD ATOM 53 C LIG 1 -6.369 2.398 -1.749 0.00 0.00 +0.007 A ATOM 54 C LIG 1 -8.896 1.052 0.576 0.00 0.00 +0.115 C ATOM 55 C LIG 1 -7.967 -0.436 -1.416 0.00 0.00 +0.068 C ATOM 56 N LIG 1 -6.607 -0.941 -1.686 0.00 0.00 -0.301 NA ATOM 57 H LIG 1 -6.591 -1.808 -2.226 0.00 0.00 +0.123 HD BRANCH 43 58 ATOM 58 C LIG 1 -6.549 -0.198 1.929 0.00 0.00 -0.005 A ATOM 59 C LIG 1 -5.850 0.597 2.853 0.00 0.00 +0.145 A ATOM 60 F LIG 1 -5.088 1.604 2.398 0.00 0.00 -0.204 F ATOM 61 C LIG 1 -5.925 0.356 4.226 0.00 0.00 +0.076 A ATOM 62 CL LIG 1 -5.039 1.329 5.334 0.00 0.00 -0.081 Cl ATOM 63 C LIG 1 -6.715 -0.685 4.705 0.00 0.00 +0.023 A ATOM 64 C LIG 1 -7.421 -1.483 3.805 0.00 0.00 +0.002 A ATOM 65 C LIG 1 -7.342 -1.242 2.430 0.00 0.00 +0.007 A ENDBRANCH 43 58 BRANCH 55 66 ATOM 66 C LIG 1 -8.910 -1.622 -1.079 0.00 0.00 +0.025 C BRANCH 66 67 ATOM 67 C LIG 1 -10.062 -1.878 -2.094 0.00 0.00 -0.036 C ATOM 68 C LIG 1 -10.851 -3.118 -1.624 0.00 0.00 +0.010 C ATOM 69 C LIG 1 -9.511 -2.161 -3.503 0.00 0.00 +0.010 C ATOM 70 C LIG 1 -11.028 -0.682 -2.145 0.00 0.00 +0.010 C ENDBRANCH 66 67 ENDBRANCH 55 66 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 1 72 ATOM 71 C LIG 1 -1.652 1.828 2.679 0.00 0.00 +0.277 C ATOM 72 O LIG 1 -2.276 0.929 1.771 0.00 0.00 -0.493 OA ENDBRANCH 1 72 TORSDOF 12