REMARK Name = BDB037605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.125 -2.677 -1.713 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.063 -2.133 -0.981 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.055 -0.869 -0.429 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.284 -0.632 -0.048 0.00 0.00 +0.086 A ATOM 5 N LIG 1 1.052 -1.705 -0.306 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -2.249 0.013 -0.410 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -3.194 -0.375 -1.562 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.156 -2.693 -0.599 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.294 -1.901 -1.834 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.353 -2.382 -2.256 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.809 -0.100 1.005 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.699 1.011 1.865 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.199 0.964 3.167 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -3.819 -0.193 3.620 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -4.304 -0.237 4.868 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -3.946 -1.302 2.796 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -3.444 -1.258 1.492 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.502 -4.037 -0.290 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.474 -4.958 0.112 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.105 -6.260 0.458 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.236 -6.642 0.423 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.214 -5.721 0.054 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.853 -4.417 -0.291 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -4.536 0.192 -1.450 0.00 0.00 -0.297 N ATOM 25 H LIG 1 -5.338 -0.433 -1.527 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.772 1.555 -1.497 0.00 0.00 +0.282 C ATOM 27 O LIG 1 -3.860 2.374 -1.555 0.00 0.00 -0.267 OA BRANCH 26 28 ATOM 28 C LIG 1 -6.229 1.952 -1.475 0.00 0.00 +0.216 A ATOM 29 N LIG 1 -6.521 3.265 -1.493 0.00 0.00 -0.219 NA ATOM 30 C LIG 1 -7.836 3.599 -1.461 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -8.829 2.631 -1.427 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -8.418 1.316 -1.413 0.00 0.00 +0.115 A ATOM 33 N LIG 1 -7.129 0.944 -1.435 0.00 0.00 -0.232 NA BRANCH 30 34 ATOM 34 C LIG 1 -8.234 5.067 -1.503 0.00 0.00 +0.434 C ATOM 35 F LIG 1 -8.555 5.481 -2.762 0.00 0.00 -0.164 F ATOM 36 F LIG 1 -9.337 5.327 -0.741 0.00 0.00 -0.164 F ATOM 37 F LIG 1 -7.271 5.919 -1.057 0.00 0.00 -0.164 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.933 -3.600 -4.004 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.071 -3.900 -2.514 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 0.868 0.619 0.538 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 2.300 0.615 0.353 0.00 0.00 -0.306 N ATOM 42 H LIG 1 2.700 -0.268 0.056 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 3.070 1.656 0.781 0.00 0.00 +0.237 C ATOM 44 O LIG 1 2.624 2.680 1.280 0.00 0.00 -0.271 OA BRANCH 43 45 ATOM 45 C LIG 1 4.516 1.422 0.593 0.00 0.00 +0.074 C ATOM 46 C LIG 1 5.392 2.303 1.095 0.00 0.00 +0.096 C BRANCH 46 47 ATOM 47 C LIG 1 6.833 2.082 0.889 0.00 0.00 +0.333 C ATOM 48 O LIG 1 7.303 1.209 0.180 0.00 0.00 -0.246 OA BRANCH 47 49 ATOM 49 O LIG 1 7.502 3.002 1.621 0.00 0.00 -0.456 OA BRANCH 49 50 ATOM 50 C LIG 1 8.952 3.037 1.610 0.00 0.00 +0.106 C ATOM 51 C LIG 1 9.481 3.388 0.215 0.00 0.00 +0.055 C ATOM 52 C LIG 1 9.325 4.170 2.579 0.00 0.00 +0.055 C ATOM 53 C LIG 1 9.552 1.727 2.136 0.00 0.00 +0.055 C ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 12