REMARK Name = BDB041914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.927 -0.794 1.660 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.568 -0.164 0.404 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.108 -0.369 0.468 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.879 0.583 0.315 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.563 -1.695 0.655 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.640 -2.584 1.238 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.737 -3.956 1.480 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.835 -4.334 2.432 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.001 -3.300 2.533 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.435 -2.190 1.789 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.738 -1.388 0.617 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.340 -1.290 0.560 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.411 -0.885 1.678 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.276 -0.586 2.868 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.664 -0.698 2.941 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.392 -1.099 1.822 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.528 -1.806 -0.596 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.522 -1.071 -1.810 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.487 -0.786 -0.961 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.191 0.172 -0.842 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.730 -2.194 -2.258 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 6.066 0.018 -3.318 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.403 0.090 -2.149 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.560 1.204 -1.141 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.853 1.917 -1.192 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 7.954 1.116 -0.602 0.00 0.00 +0.113 C ATOM 27 C LIG 1 8.264 1.482 0.859 0.00 0.00 +0.175 C ATOM 28 O LIG 1 8.620 2.861 1.040 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 8.111 3.716 0.005 0.00 0.00 +0.175 C ATOM 30 C LIG 1 6.751 3.235 -0.523 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 -4.503 -4.958 0.822 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -4.725 -6.184 1.463 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -5.458 -7.187 0.826 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -5.954 -6.979 -0.460 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.706 -5.775 -1.115 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -4.973 -4.769 -0.482 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -2.284 1.262 0.285 0.00 0.00 -0.298 N ATOM 38 H LIG 1 -2.967 1.933 0.641 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -1.417 1.774 -0.653 0.00 0.00 +0.265 C ATOM 40 O LIG 1 -0.680 1.083 -1.350 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -1.469 3.241 -0.756 0.00 0.00 +0.147 A ATOM 42 N LIG 1 -2.278 3.986 0.028 0.00 0.00 -0.166 NA ATOM 43 N LIG 1 -2.077 5.249 -0.394 0.00 0.00 -0.268 N ATOM 44 C LIG 1 -1.122 5.351 -1.366 0.00 0.00 +0.109 A ATOM 45 C LIG 1 -0.722 4.064 -1.639 0.00 0.00 +0.054 A BRANCH 43 46 ATOM 46 C LIG 1 -2.789 6.349 0.236 0.00 0.00 +0.177 C BRANCH 46 47 ATOM 47 C LIG 1 -3.835 6.955 -0.678 0.00 0.00 +0.236 C ATOM 48 F LIG 1 -4.882 6.101 -0.817 0.00 0.00 -0.247 F ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 49 ATOM 49 C LIG 1 -6.019 -1.894 0.719 0.00 0.00 +0.112 C ATOM 50 C LIG 1 -6.727 -1.675 -0.614 0.00 0.00 +0.025 C ENDBRANCH 5 49 TORSDOF 12