REMARK Name = BDB041920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.566 -0.907 -0.480 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.508 0.171 0.085 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.731 -0.473 0.810 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.238 0.095 1.785 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.325 -1.625 0.238 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.634 -2.261 -0.810 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.000 -3.327 -1.639 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.248 -3.316 -2.777 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.201 -2.552 -2.470 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.377 -1.886 -1.246 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.907 -0.425 -2.017 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.851 -0.873 -1.208 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.461 -0.395 -1.388 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.694 0.543 -2.408 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.351 0.997 -3.213 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.645 0.520 -3.016 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 3.316 -0.909 -1.789 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 5.092 0.773 -1.499 0.00 0.00 +0.241 C ATOM 19 N LIG 1 4.047 0.045 -0.994 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.751 0.211 -0.043 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.545 0.661 -2.631 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 5.193 3.837 0.855 0.00 0.00 +0.035 C ATOM 23 C LIG 1 4.842 2.715 -0.069 0.00 0.00 -0.020 C ATOM 24 C LIG 1 5.664 1.748 -0.526 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 7.142 1.595 -0.280 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 7.459 0.493 0.646 0.00 0.00 -0.294 NA ATOM 27 C LIG 1 7.016 0.780 2.028 0.00 0.00 +0.113 C ATOM 28 C LIG 1 7.790 -0.057 3.058 0.00 0.00 +0.175 C ATOM 29 O LIG 1 9.190 0.254 3.080 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.686 0.707 1.813 0.00 0.00 +0.175 C ATOM 31 C LIG 1 8.897 0.147 0.620 0.00 0.00 +0.113 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -4.868 -4.428 -1.423 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -5.472 -5.055 -2.521 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -6.307 -6.157 -2.325 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.518 -6.652 -1.038 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.880 -6.059 0.051 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.046 -4.956 -0.141 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -1.781 1.078 0.991 0.00 0.00 -0.297 N ATOM 39 H LIG 1 -1.038 0.685 1.553 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.122 2.338 1.446 0.00 0.00 +0.282 C ATOM 41 O LIG 1 -1.389 2.824 2.312 0.00 0.00 -0.267 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.324 3.102 0.935 0.00 0.00 +0.216 A ATOM 43 N LIG 1 -3.738 4.141 1.691 0.00 0.00 -0.219 NA ATOM 44 C LIG 1 -4.804 4.850 1.245 0.00 0.00 +0.147 A ATOM 45 C LIG 1 -5.440 4.531 0.056 0.00 0.00 +0.052 A ATOM 46 C LIG 1 -4.931 3.466 -0.649 0.00 0.00 +0.115 A ATOM 47 N LIG 1 -3.878 2.739 -0.240 0.00 0.00 -0.232 NA BRANCH 44 48 ATOM 48 C LIG 1 -5.338 6.007 2.075 0.00 0.00 +0.434 C ATOM 49 F LIG 1 -4.512 6.418 3.075 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -5.580 7.117 1.315 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -6.531 5.710 2.667 0.00 0.00 -0.164 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -5.718 -1.877 0.618 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -5.893 -2.404 2.039 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11