REMARK Name = BDB037864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.802 -2.571 0.862 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.239 -1.637 0.729 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.046 -0.299 0.429 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.332 0.307 0.389 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.267 -0.614 0.666 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.305 0.296 0.226 0.00 0.00 +0.084 C ATOM 7 C LIG 1 2.353 -0.569 0.948 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.608 -1.788 0.802 0.00 0.00 -0.246 N ATOM 9 C LIG 1 2.122 -2.084 0.739 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.089 -2.833 0.544 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.639 1.732 0.119 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.936 2.122 -0.191 0.00 0.00 -0.279 N ATOM 13 C LIG 1 -4.160 1.303 -0.233 0.00 0.00 +0.196 C ATOM 14 C LIG 1 -5.315 2.355 -0.278 0.00 0.00 +0.090 C ATOM 15 C LIG 1 -4.646 3.517 -1.026 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -3.218 3.510 -0.506 0.00 0.00 +0.111 C ATOM 17 O LIG 1 -0.746 2.581 0.156 0.00 0.00 -0.268 OA BRANCH 14 18 ATOM 18 N LIG 1 -5.745 2.730 1.088 0.00 0.00 -0.314 NA ATOM 19 H LIG 1 -4.994 3.210 1.586 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 -6.950 3.548 1.099 0.00 0.00 +0.101 C ENDBRANCH 14 18 BRANCH 13 21 ATOM 21 C LIG 1 -4.218 0.442 -1.437 0.00 0.00 +0.087 C ATOM 22 N LIG 1 -4.290 -0.222 -2.389 0.00 0.00 -0.195 NA ENDBRANCH 13 21 ENDBRANCH 4 11 BRANCH 6 23 ATOM 23 C LIG 1 1.496 0.445 -1.282 0.00 0.00 -0.037 A ATOM 24 C LIG 1 1.747 1.733 -1.798 0.00 0.00 +0.007 A ATOM 25 C LIG 1 1.956 1.935 -3.163 0.00 0.00 +0.038 A ATOM 26 C LIG 1 1.920 0.851 -4.026 0.00 0.00 +0.123 A ATOM 27 F LIG 1 2.122 1.041 -5.337 0.00 0.00 -0.205 F ATOM 28 C LIG 1 1.678 -0.431 -3.550 0.00 0.00 +0.038 A ATOM 29 C LIG 1 1.470 -0.635 -2.183 0.00 0.00 +0.007 A ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -2.429 -2.962 1.076 0.00 0.00 +0.114 C ATOM 31 C LIG 1 -3.751 -2.986 0.295 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -4.495 -4.291 0.563 0.00 0.00 +0.162 C ATOM 33 O LIG 1 -4.133 -4.887 1.812 0.00 0.00 -0.380 OA ATOM 34 C LIG 1 -3.961 -3.922 2.844 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -2.700 -3.109 2.580 0.00 0.00 +0.055 C ENDBRANCH 8 30 BRANCH 7 36 ATOM 36 N LIG 1 3.739 -0.246 0.598 0.00 0.00 -0.299 N ATOM 37 H LIG 1 4.219 -0.916 0.009 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 4.318 0.950 0.941 0.00 0.00 +0.245 C ATOM 39 O LIG 1 3.724 1.824 1.562 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 5.718 1.169 0.488 0.00 0.00 +0.037 A ATOM 41 C LIG 1 6.149 2.488 0.286 0.00 0.00 +0.025 A ATOM 42 C LIG 1 7.459 2.757 -0.145 0.00 0.00 +0.056 A ATOM 43 C LIG 1 8.338 1.683 -0.350 0.00 0.00 +0.012 A ATOM 44 C LIG 1 7.917 0.369 -0.136 0.00 0.00 +0.001 A ATOM 45 C LIG 1 6.611 0.110 0.285 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 7.917 4.180 -0.345 0.00 0.00 +0.417 C ATOM 47 F LIG 1 8.958 4.289 -1.218 0.00 0.00 -0.166 F ATOM 48 F LIG 1 6.939 4.992 -0.834 0.00 0.00 -0.166 F ATOM 49 F LIG 1 8.341 4.756 0.813 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 7 36 BRANCH 1 51 ATOM 50 C LIG 1 0.491 -4.632 -0.477 0.00 0.00 +0.025 C ATOM 51 C LIG 1 0.667 -4.024 0.907 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 9