REMARK Name = BDB037494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.462 1.926 -1.934 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.551 1.136 -0.774 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.599 1.138 0.227 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -0.704 -0.154 0.801 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.835 -0.762 0.392 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.378 2.264 0.261 0.00 0.00 +0.084 C ATOM 7 C LIG 1 0.947 2.399 -1.161 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.462 0.160 -0.390 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -0.235 2.621 -2.161 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -0.054 3.281 -3.189 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 0.311 -0.902 1.559 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -0.060 -1.501 2.759 0.00 0.00 -0.276 N ATOM 13 C LIG 1 0.836 -2.538 3.302 0.00 0.00 +0.205 C ATOM 14 C LIG 1 0.094 -3.435 4.319 0.00 0.00 +0.197 C ATOM 15 O LIG 1 -1.177 -3.888 3.830 0.00 0.00 -0.375 OA ATOM 16 C LIG 1 -2.028 -2.836 3.338 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -1.387 -1.444 3.369 0.00 0.00 +0.137 C ATOM 18 O LIG 1 1.441 -1.041 1.090 0.00 0.00 -0.268 OA BRANCH 13 19 ATOM 19 C LIG 1 2.032 -1.968 3.956 0.00 0.00 +0.087 C ATOM 20 N LIG 1 2.958 -1.548 4.517 0.00 0.00 -0.195 NA ENDBRANCH 13 19 ENDBRANCH 4 11 BRANCH 6 21 ATOM 21 C LIG 1 1.262 2.153 1.483 0.00 0.00 -0.037 A ATOM 22 C LIG 1 2.648 1.942 1.409 0.00 0.00 +0.007 A ATOM 23 C LIG 1 3.428 1.890 2.569 0.00 0.00 +0.038 A ATOM 24 C LIG 1 2.834 2.065 3.810 0.00 0.00 +0.123 A ATOM 25 F LIG 1 3.587 2.041 4.917 0.00 0.00 -0.205 F ATOM 26 C LIG 1 1.469 2.288 3.918 0.00 0.00 +0.038 A ATOM 27 C LIG 1 0.689 2.337 2.762 0.00 0.00 +0.007 A ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 C LIG 1 -3.862 0.060 -0.588 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -4.636 1.206 -0.799 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -6.018 1.095 -0.962 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -6.633 -0.155 -0.895 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.870 -1.296 -0.650 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -4.488 -1.191 -0.485 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 1.704 1.219 -1.607 0.00 0.00 -0.299 N ATOM 35 H LIG 1 1.242 0.320 -1.557 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 2.848 1.330 -2.361 0.00 0.00 +0.245 C ATOM 37 O LIG 1 3.365 2.399 -2.658 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 3.453 0.049 -2.816 0.00 0.00 +0.037 A ATOM 39 C LIG 1 3.358 -1.124 -2.054 0.00 0.00 +0.025 A ATOM 40 C LIG 1 3.938 -2.320 -2.510 0.00 0.00 +0.056 A ATOM 41 C LIG 1 4.634 -2.315 -3.729 0.00 0.00 +0.012 A ATOM 42 C LIG 1 4.746 -1.143 -4.480 0.00 0.00 +0.001 A ATOM 43 C LIG 1 4.160 0.037 -4.023 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 3.840 -3.575 -1.676 0.00 0.00 +0.417 C ATOM 45 F LIG 1 4.106 -4.711 -2.380 0.00 0.00 -0.166 F ATOM 46 F LIG 1 2.599 -3.756 -1.142 0.00 0.00 -0.166 F ATOM 47 F LIG 1 4.706 -3.573 -0.627 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -3.112 3.135 -3.368 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -2.361 1.839 -3.089 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 8