REMARK Name = BDB041856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.046 0.488 0.101 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.302 0.999 -0.626 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.308 -0.078 -1.119 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.215 0.280 -1.886 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.296 -1.375 -0.573 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.271 -1.697 0.320 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.994 -2.890 0.991 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.236 -2.635 2.098 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.704 -1.437 1.849 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.280 -0.831 0.721 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.496 0.793 -1.330 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.362 0.938 -0.516 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.846 0.285 -0.821 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.898 -0.512 -1.977 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.225 -0.664 -2.791 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.416 -0.018 -2.468 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.795 1.480 -0.975 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 4.738 0.015 -1.175 0.00 0.00 +0.243 C ATOM 19 N LIG 1 3.751 0.558 -0.367 0.00 0.00 -0.296 N ATOM 20 C LIG 1 3.497 0.166 1.015 0.00 0.00 +0.132 C ATOM 21 O LIG 1 4.989 0.424 -2.308 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 4.920 -2.276 -0.364 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.544 -1.116 -0.638 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 7.040 -0.950 -0.664 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.596 -0.477 0.618 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 9.049 -0.753 0.706 0.00 0.00 +0.113 C ATOM 27 C LIG 1 9.915 0.158 -0.180 0.00 0.00 +0.175 C ATOM 28 O LIG 1 9.685 1.540 0.117 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 8.301 1.871 -0.051 0.00 0.00 +0.175 C ATOM 30 C LIG 1 7.403 0.979 0.824 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -3.199 -4.241 0.599 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -3.186 -5.249 1.573 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -3.348 -6.585 1.200 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.498 -6.922 -0.144 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.474 -5.926 -1.121 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.316 -4.588 -0.754 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -4.108 1.927 0.188 0.00 0.00 -0.297 N ATOM 38 H LIG 1 -5.123 1.849 0.136 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.638 3.183 0.543 0.00 0.00 +0.282 C ATOM 40 O LIG 1 -2.461 3.506 0.422 0.00 0.00 -0.267 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.695 4.123 1.079 0.00 0.00 +0.216 A ATOM 42 N LIG 1 -4.306 5.349 1.474 0.00 0.00 -0.219 NA ATOM 43 C LIG 1 -5.277 6.177 1.937 0.00 0.00 +0.147 A ATOM 44 C LIG 1 -6.602 5.769 2.018 0.00 0.00 +0.052 A ATOM 45 C LIG 1 -6.887 4.492 1.589 0.00 0.00 +0.115 A ATOM 46 N LIG 1 -5.960 3.645 1.113 0.00 0.00 -0.232 NA BRANCH 43 47 ATOM 47 C LIG 1 -4.896 7.569 2.421 0.00 0.00 +0.434 C ATOM 48 F LIG 1 -3.887 8.143 1.710 0.00 0.00 -0.164 F ATOM 49 F LIG 1 -5.938 8.451 2.355 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -4.497 7.575 3.725 0.00 0.00 -0.164 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -5.536 -2.146 -0.726 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -6.601 -1.705 0.272 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11