REMARK Name = BDB041800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.815 -0.443 -0.793 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -4.151 0.264 -0.493 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -5.119 -0.556 0.411 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.971 0.037 1.089 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.125 -1.963 0.287 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.118 -2.554 -0.488 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.886 -3.896 -0.796 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.141 -3.985 -1.936 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.539 -2.796 -2.010 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.093 -1.869 -1.111 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.135 0.932 -2.804 0.00 0.00 +0.034 A ATOM 12 C LIG 1 -0.642 0.383 -1.781 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -2.022 0.146 -1.952 0.00 0.00 -0.036 A ATOM 14 C LIG 1 -2.605 0.460 -3.190 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.839 1.019 -4.212 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -0.479 1.260 -4.017 0.00 0.00 +0.023 A BRANCH 11 18 ATOM 17 C LIG 1 2.355 0.858 -1.647 0.00 0.00 +0.245 C ATOM 18 N LIG 1 1.518 1.188 -2.695 0.00 0.00 -0.282 N ATOM 19 H LIG 1 1.942 1.665 -3.478 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 2.052 0.287 -0.608 0.00 0.00 -0.270 OA BRANCH 17 23 ATOM 21 C LIG 1 5.788 1.435 -3.381 0.00 0.00 +0.035 C ATOM 22 C LIG 1 4.390 1.044 -3.019 0.00 0.00 -0.020 C ATOM 23 C LIG 1 3.766 1.322 -1.855 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 4.371 2.019 -0.657 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 5.590 1.382 -0.139 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 6.288 2.269 0.815 0.00 0.00 +0.100 C ATOM 27 C LIG 1 7.234 1.550 1.820 0.00 0.00 +0.100 C ATOM 28 N LIG 1 7.746 0.283 1.283 0.00 0.00 -0.293 NA ATOM 29 C LIG 1 6.630 -0.625 0.950 0.00 0.00 +0.100 C ATOM 30 C LIG 1 5.324 0.080 0.490 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 8.762 -0.438 2.080 0.00 0.00 +0.108 C ATOM 32 C LIG 1 8.531 -0.429 3.596 0.00 0.00 +0.181 C ATOM 33 O LIG 1 9.503 0.637 3.777 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 9.973 0.446 2.412 0.00 0.00 +0.181 C ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 7 35 ATOM 35 C LIG 1 -4.119 -5.074 -0.038 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -4.187 -6.312 -0.693 0.00 0.00 +0.028 A ATOM 37 C LIG 1 -4.372 -7.483 0.044 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.465 -7.427 1.433 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.359 -6.203 2.092 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -4.176 -5.027 1.361 0.00 0.00 +0.028 A ENDBRANCH 7 35 BRANCH 2 41 ATOM 41 N LIG 1 -4.041 1.639 0.003 0.00 0.00 -0.297 N ATOM 42 H LIG 1 -4.794 2.282 -0.230 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -3.349 1.962 1.161 0.00 0.00 +0.282 C ATOM 44 O LIG 1 -2.604 1.176 1.735 0.00 0.00 -0.267 OA BRANCH 43 45 ATOM 45 C LIG 1 -3.617 3.359 1.681 0.00 0.00 +0.216 A ATOM 46 N LIG 1 -4.540 4.085 1.006 0.00 0.00 -0.219 NA ATOM 47 C LIG 1 -4.792 5.334 1.480 0.00 0.00 +0.147 A ATOM 48 C LIG 1 -4.144 5.832 2.600 0.00 0.00 +0.052 A ATOM 49 C LIG 1 -3.218 5.009 3.199 0.00 0.00 +0.115 A ATOM 50 N LIG 1 -2.935 3.772 2.763 0.00 0.00 -0.232 NA BRANCH 47 51 ATOM 51 C LIG 1 -5.837 6.190 0.779 0.00 0.00 +0.434 C ATOM 52 F LIG 1 -5.806 6.074 -0.579 0.00 0.00 -0.164 F ATOM 53 F LIG 1 -7.109 5.880 1.157 0.00 0.00 -0.164 F ATOM 54 F LIG 1 -5.692 7.523 1.036 0.00 0.00 -0.164 F ENDBRANCH 47 51 ENDBRANCH 43 45 ENDBRANCH 2 41 BRANCH 5 55 ATOM 55 C LIG 1 -6.355 -2.632 0.721 0.00 0.00 +0.112 C ATOM 56 C LIG 1 -7.454 -2.528 -0.330 0.00 0.00 +0.025 C ENDBRANCH 5 55 TORSDOF 11