REMARK Name = BDB026087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.373 -0.872 0.423 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.647 0.313 0.134 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.744 0.281 -0.042 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.473 -0.914 0.088 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.746 -2.063 0.420 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.374 -3.241 0.565 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.639 -2.046 0.593 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.421 -2.716 -2.004 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.341 -1.791 -1.196 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.131 -2.426 -0.123 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.010 -3.494 -0.576 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.391 -2.716 1.122 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.666 -4.069 1.157 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.472 -1.550 1.602 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.761 -0.844 0.526 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.556 -0.555 -0.682 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.931 -0.940 -0.101 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.585 -0.235 -1.092 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.923 -0.237 -1.290 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.677 -0.976 -0.463 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.142 -1.701 0.532 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.799 -1.667 0.688 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.043 -1.017 -0.655 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.682 0.054 -1.426 0.00 0.00 +0.136 C ATOM 25 C LIG 1 8.786 0.719 -0.587 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.808 -0.189 -0.143 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.335 -1.532 0.046 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.846 -1.616 0.414 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.391 1.515 0.124 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.354 1.371 0.421 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.965 2.774 -0.221 0.00 0.00 +0.249 C ATOM 32 O LIG 1 0.119 3.095 -0.691 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.988 3.835 -0.058 0.00 0.00 +0.051 A ATOM 34 C LIG 1 -2.600 4.116 1.176 0.00 0.00 +0.070 A ATOM 35 C LIG 1 -3.589 5.113 1.211 0.00 0.00 +0.053 A ATOM 36 C LIG 1 -3.917 5.822 0.057 0.00 0.00 +0.144 A ATOM 37 F LIG 1 -4.877 6.756 0.126 0.00 0.00 -0.204 F ATOM 38 C LIG 1 -3.255 5.601 -1.156 0.00 0.00 +0.061 A ATOM 39 C LIG 1 -2.314 4.572 -1.210 0.00 0.00 +0.039 A BRANCH 34 40 ATOM 40 C LIG 1 -2.238 3.375 2.434 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -0.900 3.222 2.612 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.781 2.127 2.458 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.690 3.991 3.563 0.00 0.00 -0.166 F ENDBRANCH 34 40 BRANCH 38 44 ATOM 44 N LIG 1 -3.675 6.233 -2.336 0.00 0.00 -0.356 N ATOM 45 H LIG 1 -4.161 7.112 -2.161 0.00 0.00 +0.142 HD ATOM 46 H LIG 1 -2.955 6.321 -3.047 0.00 0.00 +0.142 HD ENDBRANCH 38 44 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7