REMARK Name = BDB041654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.261 -1.842 -0.367 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.311 -1.855 -1.397 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.641 -0.738 -1.847 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -1.079 -1.128 -3.072 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -1.282 -2.420 -3.332 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.753 0.579 -1.163 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.175 0.350 0.307 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.881 -2.906 -2.206 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.328 -0.686 0.441 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.193 -0.552 1.315 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.402 1.272 -1.277 0.00 0.00 -0.036 A ATOM 12 C LIG 1 0.808 0.662 -0.870 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.050 1.322 -0.948 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.042 2.629 -1.456 0.00 0.00 +0.023 A ATOM 15 C LIG 1 0.856 3.256 -1.851 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -0.357 2.584 -1.760 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 N LIG 1 3.282 0.656 -0.578 0.00 0.00 -0.271 N ATOM 18 C LIG 1 4.468 1.375 -0.367 0.00 0.00 +0.243 C ATOM 19 O LIG 1 4.549 2.574 -0.112 0.00 0.00 -0.270 OA ATOM 20 C LIG 1 3.216 -0.780 -0.291 0.00 0.00 +0.138 C BRANCH 18 21 ATOM 21 C LIG 1 5.728 0.588 -0.499 0.00 0.00 +0.065 C ATOM 22 C LIG 1 6.802 0.890 0.246 0.00 0.00 -0.007 C BRANCH 22 23 ATOM 23 C LIG 1 8.121 0.187 0.144 0.00 0.00 +0.111 C BRANCH 23 24 ATOM 24 N LIG 1 8.532 -0.395 1.428 0.00 0.00 -0.305 NA ATOM 25 C LIG 1 9.944 -0.779 1.377 0.00 0.00 +0.104 C ATOM 26 C LIG 1 7.716 -1.559 1.783 0.00 0.00 +0.104 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 18 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 27 ATOM 27 C LIG 1 -1.822 -4.305 -1.944 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -1.641 -5.196 -3.012 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -1.553 -6.569 -2.773 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.624 -7.058 -1.470 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -1.772 -6.175 -0.401 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -1.862 -4.800 -0.632 0.00 0.00 +0.028 A ENDBRANCH 8 27 BRANCH 7 33 ATOM 33 N LIG 1 -2.484 1.569 1.071 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -2.411 1.475 2.076 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -3.405 2.494 0.626 0.00 0.00 +0.245 C ATOM 36 O LIG 1 -3.939 2.454 -0.475 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.768 3.568 1.589 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -5.051 4.127 1.515 0.00 0.00 +0.025 A ATOM 39 C LIG 1 -5.439 5.145 2.401 0.00 0.00 +0.056 A ATOM 40 C LIG 1 -4.512 5.609 3.347 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -3.228 5.063 3.414 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -2.853 4.046 2.535 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 -6.816 5.756 2.306 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -6.867 6.782 1.413 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -7.770 4.868 1.913 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -7.254 6.270 3.490 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 48 ATOM 47 C LIG 1 -5.601 -2.186 -1.111 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -4.421 -2.741 -0.322 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 10