REMARK Name = BDB037299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.625 -2.340 0.774 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.533 -1.562 0.623 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.534 -0.243 0.218 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.877 0.048 -0.105 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -2.671 -1.014 0.119 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.707 0.570 0.118 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.833 -0.120 0.920 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.873 -1.913 0.766 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.857 -1.656 0.704 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.933 -2.243 0.538 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.977 0.789 -1.366 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.069 2.112 -1.842 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.330 2.375 -3.188 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.508 1.319 -4.069 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.761 1.569 -5.360 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.431 0.005 -3.628 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.169 -0.261 -2.282 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.482 -2.904 1.585 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.793 -3.317 1.304 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.419 -4.263 2.118 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.750 -4.784 3.224 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.459 -4.354 3.527 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.826 -3.409 2.715 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 3.170 0.419 0.667 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.815 -0.195 0.182 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.503 1.713 0.982 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.700 2.501 1.470 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.892 2.146 0.666 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.965 1.245 0.617 0.00 0.00 +0.025 A ATOM 30 C LIG 1 7.262 1.697 0.311 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.471 3.065 0.078 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.407 3.965 0.141 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.123 3.508 0.437 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 8.419 0.726 0.282 0.00 0.00 +0.417 C ATOM 35 F LIG 1 9.456 1.148 -0.493 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.067 -0.497 -0.202 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.938 0.505 1.520 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 0.751 -4.152 -0.923 0.00 0.00 +0.025 C ATOM 39 C LIG 1 0.664 -3.792 0.555 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.435 1.318 -0.674 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 -3.853 1.370 -0.390 0.00 0.00 -0.308 N ATOM 42 H LIG 1 -4.267 0.477 -0.143 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -4.613 2.466 -0.727 0.00 0.00 +0.233 C ATOM 44 O LIG 1 -4.093 3.470 -1.208 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C LIG 1 -6.121 2.332 -0.461 0.00 0.00 +0.127 C ATOM 46 C LIG 1 -6.701 1.200 -1.322 0.00 0.00 +0.036 C ATOM 47 C LIG 1 -6.366 2.037 1.027 0.00 0.00 +0.036 C BRANCH 45 48 ATOM 48 C LIG 1 -6.806 3.595 -0.811 0.00 0.00 +0.078 C ATOM 49 N LIG 1 -7.408 4.555 -1.065 0.00 0.00 -0.196 NA ENDBRANCH 45 48 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10