REMARK Name = BDB041853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.525 -0.708 1.883 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.661 0.295 1.595 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.980 -0.284 2.171 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.667 0.380 2.953 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.343 -1.575 1.723 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.285 -2.372 1.239 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.306 -3.638 0.652 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.072 -4.214 0.720 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.252 -3.215 1.052 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.949 -2.037 1.361 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.221 0.445 -0.567 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.038 0.102 -0.044 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.177 -0.388 1.267 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.985 -0.564 2.040 0.00 0.00 +0.004 A ATOM 15 C LIG 1 2.239 -0.228 1.532 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.354 0.288 0.244 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.322 1.055 -1.950 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 3.565 1.196 -2.908 0.00 0.00 +0.243 C ATOM 19 N LIG 1 2.390 0.473 -2.769 0.00 0.00 -0.296 N ATOM 20 C LIG 1 2.168 -0.882 -3.260 0.00 0.00 +0.132 C ATOM 21 O LIG 1 3.742 2.311 -2.427 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 4.729 0.746 -4.987 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.677 0.560 -3.656 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.677 -0.201 -2.833 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.030 0.391 -2.802 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 7.959 -0.499 -2.065 0.00 0.00 +0.113 C ATOM 27 C LIG 1 8.295 -0.051 -0.624 0.00 0.00 +0.175 C ATOM 28 O LIG 1 7.144 0.490 0.026 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 6.673 1.672 -0.642 0.00 0.00 +0.175 C ATOM 30 C LIG 1 7.025 1.716 -2.144 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 -4.339 -4.300 -0.064 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -5.351 -3.571 -0.699 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -6.353 -4.239 -1.409 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -6.338 -5.631 -1.500 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.312 -6.359 -0.900 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -4.307 -5.696 -0.192 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -2.430 1.610 2.199 0.00 0.00 -0.298 N ATOM 38 H LIG 1 -2.901 1.762 3.085 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.280 2.728 1.395 0.00 0.00 +0.265 C ATOM 40 O LIG 1 -2.151 2.641 0.176 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -2.307 4.017 2.121 0.00 0.00 +0.147 A ATOM 42 N LIG 1 -2.570 5.175 1.486 0.00 0.00 -0.160 NA ATOM 43 N LIG 1 -2.487 6.134 2.447 0.00 0.00 -0.178 N ATOM 44 C LIG 1 -2.192 5.611 3.681 0.00 0.00 +0.118 A ATOM 45 C LIG 1 -2.069 4.253 3.504 0.00 0.00 +0.054 A BRANCH 43 46 ATOM 46 C LIG 1 -2.715 7.552 2.137 0.00 0.00 +0.506 C ATOM 47 F LIG 1 -1.988 7.978 1.072 0.00 0.00 -0.149 F ATOM 48 F LIG 1 -2.375 8.355 3.185 0.00 0.00 -0.149 F ATOM 49 F LIG 1 -4.022 7.805 1.865 0.00 0.00 -0.149 F ENDBRANCH 43 46 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 50 ATOM 50 C LIG 1 -5.599 -2.130 2.244 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -6.843 -1.435 1.701 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 11