REMARK Name = BDB064589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.310 2.088 1.601 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.567 3.049 1.819 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.294 1.147 1.389 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.050 0.037 0.921 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.687 1.578 1.884 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -3.749 0.747 1.314 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -4.104 0.909 -0.006 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -3.546 1.756 -0.714 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -4.498 0.064 2.362 0.00 0.00 +0.140 C ATOM 10 C LIG 1 -4.212 0.904 3.608 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -2.777 1.365 3.400 0.00 0.00 +0.065 C BRANCH 10 12 ATOM 12 O LIG 1 -5.063 2.050 3.677 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -5.467 2.196 2.800 0.00 0.00 +0.210 HD ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 -5.219 0.009 -0.597 0.00 0.00 +0.164 C BRANCH 14 15 ATOM 15 N LIG 1 -6.066 0.912 -1.383 0.00 0.00 -0.304 N ATOM 16 H LIG 1 -5.607 1.352 -2.173 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -6.987 1.704 -0.728 0.00 0.00 +0.211 C ATOM 18 O LIG 1 -7.232 1.607 0.471 0.00 0.00 -0.276 OA ATOM 19 C LIG 1 -7.649 2.729 -1.608 0.00 0.00 +0.109 C ENDBRANCH 14 15 BRANCH 14 20 ATOM 20 C LIG 1 -4.670 -1.188 -1.435 0.00 0.00 -0.011 C ATOM 21 C LIG 1 -3.875 -2.146 -0.525 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -5.855 -1.981 -2.028 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -3.757 -0.745 -2.593 0.00 0.00 +0.013 C ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 1.054 1.881 1.112 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 1.690 3.276 0.973 0.00 0.00 +0.231 C ATOM 26 O LIG 1 1.180 4.291 1.446 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 2.865 3.350 0.287 0.00 0.00 -0.328 N ATOM 28 H LIG 1 3.291 4.259 0.166 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 3.305 2.547 -0.146 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 1.856 0.990 2.075 0.00 0.00 +0.067 C BRANCH 30 34 ATOM 31 C LIG 1 5.293 -0.894 0.197 0.00 0.00 -0.018 A ATOM 32 C LIG 1 3.983 -1.270 -0.141 0.00 0.00 +0.009 A ATOM 33 C LIG 1 2.878 -0.668 0.469 0.00 0.00 +0.004 A ATOM 34 C LIG 1 3.055 0.332 1.432 0.00 0.00 -0.045 A ATOM 35 C LIG 1 4.355 0.707 1.785 0.00 0.00 +0.004 A ATOM 36 C LIG 1 5.458 0.103 1.172 0.00 0.00 +0.009 A BRANCH 31 41 ATOM 37 C LIG 1 8.696 -2.751 -1.690 0.00 0.00 +0.155 A ATOM 38 C LIG 1 8.597 -2.667 -0.299 0.00 0.00 +0.165 A ATOM 39 F LIG 1 9.571 -3.169 0.476 0.00 0.00 -0.202 F ATOM 40 C LIG 1 7.500 -2.069 0.320 0.00 0.00 +0.050 A ATOM 41 C LIG 1 6.456 -1.530 -0.444 0.00 0.00 -0.015 A ATOM 42 C LIG 1 6.558 -1.617 -1.843 0.00 0.00 +0.012 A ATOM 43 C LIG 1 7.664 -2.220 -2.462 0.00 0.00 +0.049 A BRANCH 37 45 ATOM 44 C LIG 1 9.948 -3.469 -3.584 0.00 0.00 +0.277 C ATOM 45 O LIG 1 9.822 -3.359 -2.173 0.00 0.00 -0.492 OA ENDBRANCH 37 45 ENDBRANCH 31 41 ENDBRANCH 30 34 ENDBRANCH 24 30 ENDBRANCH 1 24 TORSDOF 11