REMARK Name = BDB041638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.532 0.854 -0.434 0.00 0.00 +0.083 C ATOM 2 C LIG 1 0.963 0.846 -0.815 0.00 0.00 +0.172 C ATOM 3 C LIG 1 1.826 1.599 0.231 0.00 0.00 +0.242 C ATOM 4 O LIG 1 2.874 1.093 0.649 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 1.390 2.885 0.621 0.00 0.00 -0.254 N ATOM 6 C LIG 1 0.022 3.156 0.426 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -0.704 4.327 0.645 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.034 4.050 0.744 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -2.166 2.808 0.267 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -3.515 2.211 0.103 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -0.909 2.212 0.038 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -2.024 -2.272 1.197 0.00 0.00 +0.034 A ATOM 13 C LIG 1 -1.666 -1.281 0.272 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.928 -0.141 0.651 0.00 0.00 -0.036 A ATOM 15 C LIG 1 -0.548 -0.020 1.995 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -0.908 -0.997 2.924 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -1.641 -2.118 2.527 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 -3.221 -4.453 1.420 0.00 0.00 +0.241 C ATOM 19 N LIG 1 -2.741 -3.380 0.704 0.00 0.00 -0.282 N ATOM 20 H LIG 1 -2.954 -3.362 -0.284 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 -3.189 -4.620 2.632 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 -4.199 -6.909 -1.444 0.00 0.00 +0.035 C ATOM 23 C LIG 1 -3.516 -5.843 -0.649 0.00 0.00 -0.025 C ATOM 24 C LIG 1 -3.909 -5.476 0.582 0.00 0.00 +0.063 C ENDBRANCH 18 24 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 25 ATOM 25 C LIG 1 -0.286 5.686 0.638 0.00 0.00 +0.067 A ATOM 26 C LIG 1 0.870 6.079 -0.047 0.00 0.00 +0.028 A ATOM 27 C LIG 1 1.253 7.422 -0.059 0.00 0.00 +0.002 A ATOM 28 C LIG 1 0.476 8.378 0.594 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -0.696 7.997 1.247 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.084 6.656 1.261 0.00 0.00 +0.028 A ENDBRANCH 7 25 BRANCH 2 31 ATOM 31 N LIG 1 1.530 -0.491 -1.016 0.00 0.00 -0.299 N ATOM 32 H LIG 1 2.175 -0.803 -0.298 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 1.089 -1.338 -2.001 0.00 0.00 +0.245 C ATOM 34 O LIG 1 0.190 -1.036 -2.780 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 1.718 -2.687 -2.061 0.00 0.00 +0.037 A ATOM 36 C LIG 1 3.003 -2.941 -1.562 0.00 0.00 +0.025 A ATOM 37 C LIG 1 3.557 -4.232 -1.637 0.00 0.00 +0.056 A ATOM 38 C LIG 1 2.807 -5.263 -2.223 0.00 0.00 +0.012 A ATOM 39 C LIG 1 1.534 -5.010 -2.735 0.00 0.00 +0.001 A ATOM 40 C LIG 1 0.994 -3.727 -2.658 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 4.942 -4.487 -1.092 0.00 0.00 +0.417 C ATOM 42 F LIG 1 5.880 -3.680 -1.660 0.00 0.00 -0.166 F ATOM 43 F LIG 1 5.019 -4.265 0.248 0.00 0.00 -0.166 F ATOM 44 F LIG 1 5.380 -5.762 -1.287 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 2 31 BRANCH 5 45 ATOM 45 C LIG 1 2.213 3.585 1.617 0.00 0.00 +0.112 C ATOM 46 C LIG 1 3.559 4.054 1.079 0.00 0.00 +0.025 C ENDBRANCH 5 45 TORSDOF 8