REMARK Name = BDB041875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.366 -0.648 -0.316 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -4.705 -0.071 -0.807 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -5.963 -0.888 -0.390 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -7.063 -0.320 -0.325 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.852 -2.288 -0.278 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.566 -2.846 -0.285 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.161 -4.174 -0.131 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.908 -4.339 -0.646 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.405 -3.103 -0.656 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.393 -2.131 -0.419 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -0.061 1.113 -1.109 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -1.176 0.602 -0.427 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -2.167 -0.136 -1.101 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -2.022 -0.343 -2.485 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.914 0.157 -3.169 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.060 0.880 -2.485 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 0.999 1.900 -0.382 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.446 1.812 -0.226 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.241 1.167 -0.339 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.195 0.169 -0.185 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.563 3.031 -0.180 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.691 -0.230 -0.816 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.634 0.911 -0.101 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 5.757 1.428 0.796 0.00 0.00 +0.088 C ATOM 25 C LIG 1 5.572 0.747 2.167 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 7.113 1.198 0.226 0.00 0.00 -0.293 NA ATOM 27 C LIG 1 8.201 1.504 1.181 0.00 0.00 +0.100 C ATOM 28 C LIG 1 9.565 1.862 0.531 0.00 0.00 +0.100 C ATOM 29 N LIG 1 9.795 1.291 -0.805 0.00 0.00 -0.293 NA ATOM 30 C LIG 1 8.680 1.656 -1.701 0.00 0.00 +0.100 C ATOM 31 C LIG 1 7.325 1.979 -1.012 0.00 0.00 +0.100 C BRANCH 29 32 ATOM 32 C LIG 1 10.114 -0.149 -0.685 0.00 0.00 +0.108 C ATOM 33 C LIG 1 10.675 -0.704 -2.002 0.00 0.00 +0.181 C ATOM 34 O LIG 1 9.749 -1.825 -1.957 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 8.988 -1.165 -0.904 0.00 0.00 +0.181 C ENDBRANCH 29 32 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 36 ATOM 36 C LIG 1 -4.731 -5.235 0.625 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -5.564 -4.970 1.720 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -6.080 -6.025 2.476 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -5.753 -7.342 2.154 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.896 -7.609 1.087 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -4.374 -6.559 0.329 0.00 0.00 +0.028 A ENDBRANCH 7 36 BRANCH 2 42 ATOM 42 N LIG 1 -4.935 1.355 -0.521 0.00 0.00 -0.299 N ATOM 43 H LIG 1 -5.483 1.852 -1.208 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -4.859 1.875 0.752 0.00 0.00 +0.245 C ATOM 45 O LIG 1 -4.341 1.296 1.698 0.00 0.00 -0.270 OA BRANCH 44 46 ATOM 46 C LIG 1 -5.440 3.229 0.954 0.00 0.00 +0.037 A ATOM 47 C LIG 1 -4.831 4.077 1.890 0.00 0.00 +0.025 A ATOM 48 C LIG 1 -5.352 5.356 2.141 0.00 0.00 +0.056 A ATOM 49 C LIG 1 -6.497 5.770 1.442 0.00 0.00 +0.012 A ATOM 50 C LIG 1 -7.112 4.924 0.518 0.00 0.00 +0.001 A ATOM 51 C LIG 1 -6.590 3.652 0.277 0.00 0.00 +0.013 A BRANCH 48 52 ATOM 52 C LIG 1 -4.699 6.282 3.139 0.00 0.00 +0.417 C ATOM 53 F LIG 1 -4.216 7.413 2.555 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -3.645 5.723 3.797 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -5.564 6.702 4.105 0.00 0.00 -0.166 F ENDBRANCH 48 52 ENDBRANCH 44 46 ENDBRANCH 2 42 BRANCH 5 56 ATOM 56 C LIG 1 -7.098 -3.044 -0.439 0.00 0.00 +0.112 C ATOM 57 C LIG 1 -7.532 -3.111 -1.899 0.00 0.00 +0.025 C ENDBRANCH 5 56 TORSDOF 12