REMARK Name = BDB036071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.403 0.181 -0.920 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.389 0.068 0.087 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -2.007 -0.215 1.400 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.656 -0.374 1.719 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.320 -0.231 0.731 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.051 0.037 -0.593 0.00 0.00 +0.060 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.733 0.234 -0.316 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -3.836 0.394 -1.315 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.862 0.288 0.478 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -4.893 0.227 1.706 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.166 0.387 -0.341 0.00 0.00 +0.149 C ATOM 12 C LIG 1 -6.739 -1.025 -0.582 0.00 0.00 +0.061 C ATOM 13 C LIG 1 -8.242 -0.907 -0.215 0.00 0.00 +0.037 C ATOM 14 C LIG 1 -8.627 -1.660 1.056 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -9.895 -2.227 0.877 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -10.545 -2.881 1.907 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -9.874 -3.014 3.123 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -8.591 -2.478 3.305 0.00 0.00 +0.020 A ATOM 19 CL LIG 1 -10.639 -3.842 4.427 0.00 0.00 -0.083 Cl ATOM 20 N LIG 1 -10.448 -1.949 -0.400 0.00 0.00 -0.343 N ATOM 21 H LIG 1 -10.974 -2.747 -0.751 0.00 0.00 +0.146 HD ATOM 22 C LIG 1 -7.960 -1.783 2.269 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -9.238 -1.623 -1.173 0.00 0.00 +0.115 C ATOM 24 C LIG 1 -8.496 0.614 0.034 0.00 0.00 +0.068 C ATOM 25 N LIG 1 -7.179 1.149 0.423 0.00 0.00 -0.301 NA ATOM 26 H LIG 1 -7.022 0.947 1.418 0.00 0.00 +0.123 HD BRANCH 12 27 ATOM 27 C LIG 1 -6.393 -1.584 -1.956 0.00 0.00 -0.005 A ATOM 28 C LIG 1 -5.877 -2.889 -2.056 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -5.700 -3.608 -0.937 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -5.551 -3.450 -3.292 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -4.913 -5.046 -3.392 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -5.740 -2.717 -4.461 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -6.256 -1.424 -4.386 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -6.580 -0.862 -3.146 0.00 0.00 +0.007 A ENDBRANCH 12 27 BRANCH 24 35 ATOM 35 C LIG 1 -9.114 1.393 -1.150 0.00 0.00 +0.025 C BRANCH 35 36 ATOM 36 C LIG 1 -9.373 2.923 -0.989 0.00 0.00 -0.036 C ATOM 37 C LIG 1 -10.233 3.376 -2.190 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -10.146 3.234 0.302 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -8.071 3.742 -1.015 0.00 0.00 +0.010 C ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 40 ATOM 40 C LIG 1 1.746 -0.406 1.108 0.00 0.00 +0.244 C ATOM 41 N LIG 1 2.638 0.443 0.482 0.00 0.00 -0.308 N ATOM 42 H LIG 1 2.265 1.264 0.024 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 2.063 -1.240 1.946 0.00 0.00 -0.270 OA BRANCH 41 44 ATOM 44 C LIG 1 4.058 0.442 0.831 0.00 0.00 +0.074 C ATOM 45 C LIG 1 4.278 1.135 2.191 0.00 0.00 +0.038 C ATOM 46 C LIG 1 5.679 1.732 2.345 0.00 0.00 +0.066 C ATOM 47 C LIG 1 5.970 2.765 1.241 0.00 0.00 +0.016 C ATOM 48 C LIG 1 5.169 2.546 -0.047 0.00 0.00 +0.003 C ATOM 49 C LIG 1 4.880 1.073 -0.305 0.00 0.00 +0.022 C BRANCH 46 50 ATOM 50 C LIG 1 6.707 0.670 2.360 0.00 0.00 -0.094 C ATOM 51 C LIG 1 7.535 -0.201 2.355 0.00 0.00 -0.066 C BRANCH 51 52 ATOM 52 C LIG 1 8.519 -1.235 2.324 0.00 0.00 +0.030 A ATOM 53 C LIG 1 9.805 -0.989 1.875 0.00 0.00 -0.003 A ATOM 54 C LIG 1 10.430 0.276 1.397 0.00 0.00 +0.146 C ATOM 55 N LIG 1 11.763 -0.156 0.997 0.00 0.00 -0.282 N ATOM 56 C LIG 1 12.001 -1.478 1.325 0.00 0.00 +0.248 C ATOM 57 O LIG 1 13.042 -2.099 1.244 0.00 0.00 -0.270 OA ATOM 58 C LIG 1 10.741 -2.022 1.844 0.00 0.00 +0.043 A ATOM 59 C LIG 1 10.453 -3.311 2.252 0.00 0.00 +0.013 A ATOM 60 C LIG 1 9.158 -3.564 2.705 0.00 0.00 +0.002 A ATOM 61 C LIG 1 8.197 -2.534 2.740 0.00 0.00 +0.017 A BRANCH 55 62 ATOM 62 C LIG 1 12.770 0.807 0.564 0.00 0.00 +0.163 C ATOM 63 C LIG 1 13.786 1.052 1.679 0.00 0.00 +0.240 C ATOM 64 O LIG 1 13.461 1.522 2.771 0.00 0.00 -0.273 OA ATOM 65 N LIG 1 15.082 0.679 1.437 0.00 0.00 -0.255 N ATOM 66 H LIG 1 15.733 0.834 2.194 0.00 0.00 +0.158 HD ATOM 67 C LIG 1 15.583 -0.019 0.370 0.00 0.00 +0.219 C ATOM 68 O LIG 1 16.771 -0.334 0.332 0.00 0.00 -0.275 OA ATOM 69 C LIG 1 14.621 -0.398 -0.727 0.00 0.00 +0.098 C ATOM 70 C LIG 1 13.413 0.518 -0.790 0.00 0.00 +0.041 C ENDBRANCH 55 62 ENDBRANCH 51 52 ENDBRANCH 46 50 ENDBRANCH 41 44 ENDBRANCH 5 40 BRANCH 1 72 ATOM 71 C LIG 1 -0.929 0.522 -3.239 0.00 0.00 +0.277 C ATOM 72 O LIG 1 -1.884 0.436 -2.185 0.00 0.00 -0.493 OA ENDBRANCH 1 72 TORSDOF 11