REMARK Name = BDB037665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.765 -2.570 1.846 0.00 0.00 -0.255 N ATOM 2 C LIG 1 1.508 -2.312 1.287 0.00 0.00 +0.131 A ATOM 3 C LIG 1 0.830 -1.116 1.418 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -0.502 -1.377 0.987 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -0.578 -2.600 0.437 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.437 0.084 2.064 0.00 0.00 +0.084 C ATOM 7 C LIG 1 2.974 -0.062 2.164 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.657 -3.134 0.578 0.00 0.00 -0.246 N ATOM 9 C LIG 1 3.430 -1.500 2.487 0.00 0.00 +0.242 C ATOM 10 O LIG 1 4.455 -1.683 3.151 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.971 1.325 1.303 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.537 2.443 2.040 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.117 3.608 1.395 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.138 3.668 0.008 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.277 4.779 -0.612 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.574 2.587 -0.747 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.992 1.421 -0.104 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.902 -4.404 -0.095 0.00 0.00 +0.114 C ATOM 19 C LIG 1 0.151 -5.564 0.577 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -0.101 -6.705 -0.401 0.00 0.00 +0.162 C ATOM 21 O LIG 1 0.958 -6.759 -1.352 0.00 0.00 -0.380 OA ATOM 22 C LIG 1 0.922 -5.664 -2.267 0.00 0.00 +0.162 C ATOM 23 C LIG 1 0.561 -4.344 -1.590 0.00 0.00 +0.055 C ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 -1.685 -0.510 1.167 0.00 0.00 +0.268 C ATOM 25 N LIG 1 -2.653 -0.461 0.158 0.00 0.00 -0.283 N ATOM 26 C LIG 1 -2.451 -0.995 -1.187 0.00 0.00 +0.133 C ATOM 27 O LIG 1 -1.813 0.151 2.200 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.886 0.311 0.439 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 -5.090 -0.316 -0.162 0.00 0.00 +0.085 C ATOM 30 N LIG 1 -6.007 -0.848 -0.641 0.00 0.00 -0.195 NA ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -3.698 1.775 -0.011 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 -4.536 2.772 0.801 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 N LIG 1 -5.986 2.541 0.672 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 -6.637 2.801 1.968 0.00 0.00 +0.105 C BRANCH 33 35 ATOM 35 C LIG 1 -6.560 3.485 -0.321 0.00 0.00 +0.108 C ATOM 36 C LIG 1 -6.271 3.064 -1.772 0.00 0.00 +0.181 C ATOM 37 O LIG 1 -7.679 3.252 -2.116 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -8.007 3.097 -0.702 0.00 0.00 +0.181 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 39 ATOM 39 N LIG 1 3.735 0.329 0.969 0.00 0.00 -0.299 N ATOM 40 H LIG 1 3.772 -0.321 0.196 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 4.243 1.602 0.833 0.00 0.00 +0.245 C ATOM 42 O LIG 1 4.127 2.480 1.679 0.00 0.00 -0.270 OA BRANCH 41 43 ATOM 43 C LIG 1 4.912 1.899 -0.458 0.00 0.00 +0.037 A ATOM 44 C LIG 1 4.746 3.173 -1.015 0.00 0.00 +0.025 A ATOM 45 C LIG 1 5.349 3.500 -2.239 0.00 0.00 +0.056 A ATOM 46 C LIG 1 6.121 2.526 -2.893 0.00 0.00 +0.012 A ATOM 47 C LIG 1 6.303 1.261 -2.329 0.00 0.00 +0.001 A ATOM 48 C LIG 1 5.701 0.945 -1.111 0.00 0.00 +0.013 A BRANCH 45 49 ATOM 49 C LIG 1 5.134 4.859 -2.860 0.00 0.00 +0.417 C ATOM 50 F LIG 1 5.010 5.858 -1.944 0.00 0.00 -0.166 F ATOM 51 F LIG 1 6.151 5.235 -3.685 0.00 0.00 -0.166 F ATOM 52 F LIG 1 4.004 4.900 -3.618 0.00 0.00 -0.166 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 7 39 BRANCH 1 54 ATOM 53 C LIG 1 4.490 -4.167 1.067 0.00 0.00 +0.025 C ATOM 54 C LIG 1 3.355 -3.894 2.044 0.00 0.00 +0.112 C ENDBRANCH 1 54 TORSDOF 13