REMARK Name = BDB035856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.641 -0.649 0.633 0.00 0.00 +0.074 A ATOM 2 N LIG 1 1.149 -1.909 0.609 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.162 -2.079 0.901 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -1.057 -1.056 1.226 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.544 0.250 1.228 0.00 0.00 -0.003 A ATOM 6 C LIG 1 0.822 0.439 0.935 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 5.838 -0.323 -0.365 0.00 0.00 +0.159 A ATOM 8 C LIG 1 5.031 -1.321 -0.915 0.00 0.00 +0.166 A ATOM 9 F LIG 1 5.553 -2.207 -1.777 0.00 0.00 -0.202 F ATOM 10 C LIG 1 3.678 -1.427 -0.592 0.00 0.00 +0.055 A ATOM 11 C LIG 1 3.073 -0.526 0.302 0.00 0.00 +0.038 A ATOM 12 C LIG 1 3.903 0.464 0.853 0.00 0.00 +0.136 A ATOM 13 F LIG 1 3.413 1.344 1.741 0.00 0.00 -0.205 F ATOM 14 C LIG 1 5.261 0.574 0.531 0.00 0.00 +0.087 A BRANCH 7 15 ATOM 15 O LIG 1 7.146 -0.327 -0.762 0.00 0.00 -0.478 OA BRANCH 15 16 ATOM 16 C LIG 1 7.990 0.697 -0.254 0.00 0.00 +0.349 C BRANCH 16 17 ATOM 17 C LIG 1 9.402 0.585 -0.807 0.00 0.00 +0.345 C ATOM 18 O LIG 1 10.408 0.839 -0.154 0.00 0.00 -0.247 OA BRANCH 17 20 ATOM 19 C LIG 1 10.696 0.121 -2.705 0.00 0.00 +0.280 C ATOM 20 O LIG 1 9.397 0.236 -2.124 0.00 0.00 -0.466 OA ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 21 ATOM 21 N LIG 1 -2.417 -1.279 1.527 0.00 0.00 -0.327 N ATOM 22 C LIG 1 -3.171 -1.725 0.324 0.00 0.00 +0.129 C ATOM 23 C LIG 1 -4.704 -1.600 0.616 0.00 0.00 +0.064 C ATOM 24 C LIG 1 -5.018 -2.444 1.879 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -4.091 -2.154 3.069 0.00 0.00 +0.021 C ATOM 26 C LIG 1 -2.617 -2.186 2.671 0.00 0.00 +0.105 C BRANCH 23 27 ATOM 27 N LIG 1 -5.036 -0.162 0.882 0.00 0.00 -0.321 NA ATOM 28 H LIG 1 -4.588 0.084 1.770 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 -4.474 0.402 0.226 0.00 0.00 +0.119 HD ENDBRANCH 23 27 BRANCH 23 30 ATOM 30 C LIG 1 -5.501 -2.066 -0.641 0.00 0.00 +0.202 C BRANCH 30 31 ATOM 31 C LIG 1 -7.001 -2.281 -0.392 0.00 0.00 +0.371 C ATOM 32 F LIG 1 -7.199 -3.330 0.446 0.00 0.00 -0.206 F ATOM 33 F LIG 1 -7.608 -2.630 -1.559 0.00 0.00 -0.206 F ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 O LIG 1 -5.304 -1.082 -1.685 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 -5.682 -0.256 -1.323 0.00 0.00 +0.210 HD ENDBRANCH 30 34 ENDBRANCH 23 30 ENDBRANCH 4 21 BRANCH 5 36 ATOM 36 C LIG 1 -1.409 1.436 1.589 0.00 0.00 +0.161 C BRANCH 36 37 ATOM 37 N LIG 1 -1.408 2.463 0.563 0.00 0.00 -0.310 N ATOM 38 C LIG 1 -2.109 2.449 -0.613 0.00 0.00 +0.166 A ATOM 39 C LIG 1 -1.756 3.632 -1.245 0.00 0.00 +0.147 A ATOM 40 C LIG 1 -2.310 3.860 -2.516 0.00 0.00 +0.147 A ATOM 41 N LIG 1 -3.145 2.931 -3.032 0.00 0.00 -0.219 NA ATOM 42 C LIG 1 -3.396 1.821 -2.306 0.00 0.00 +0.225 A ATOM 43 N LIG 1 -0.908 4.381 -0.453 0.00 0.00 -0.231 NA ATOM 44 N LIG 1 -2.946 1.502 -1.072 0.00 0.00 -0.216 NA ATOM 45 C LIG 1 -0.728 3.652 0.627 0.00 0.00 +0.202 A BRANCH 40 46 ATOM 46 N LIG 1 -2.052 5.000 -3.265 0.00 0.00 -0.341 N ATOM 47 H LIG 1 -2.772 5.178 -3.952 0.00 0.00 +0.144 HD ATOM 48 H LIG 1 -1.717 5.781 -2.713 0.00 0.00 +0.144 HD ENDBRANCH 40 46 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 13