REMARK Name = BDB023340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.600 -2.331 2.156 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -1.876 -1.556 3.343 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -1.489 -3.775 2.215 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 -3.205 -2.122 -1.553 0.00 0.00 -0.043 A ATOM 5 C LIG 1 -2.376 -2.398 -0.455 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -2.716 -1.953 0.836 0.00 0.00 +0.150 A ATOM 7 C LIG 1 -3.895 -1.242 1.038 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.741 -0.988 -0.045 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -4.393 -1.412 -1.330 0.00 0.00 +0.007 A BRANCH 4 11 ATOM 10 C LIG 1 -1.526 -1.991 -3.431 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -2.855 -2.586 -2.956 0.00 0.00 +0.013 C ATOM 12 C LIG 1 -2.833 -4.114 -3.051 0.00 0.00 +0.012 C ENDBRANCH 4 11 BRANCH 7 13 ATOM 13 O LIG 1 -4.317 -0.873 2.283 0.00 0.00 -0.490 OA BRANCH 13 14 ATOM 14 C LIG 1 -4.122 0.531 2.502 0.00 0.00 +0.238 C BRANCH 14 15 ATOM 15 C LIG 1 -4.464 0.826 3.923 0.00 0.00 +0.101 C ATOM 16 C LIG 1 -5.849 1.206 4.277 0.00 0.00 +0.256 C ATOM 17 F LIG 1 -6.833 1.323 3.322 0.00 0.00 -0.205 F ATOM 18 F LIG 1 -6.441 0.742 5.427 0.00 0.00 -0.205 F ATOM 19 C LIG 1 -4.786 2.240 4.363 0.00 0.00 +0.088 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 6 BRANCH 1 20 ATOM 20 N LIG 1 -0.123 -1.823 1.584 0.00 0.00 -0.179 N ATOM 21 H LIG 1 0.547 -2.577 1.498 0.00 0.00 +0.177 HD ATOM 22 C LIG 1 0.165 -0.501 1.230 0.00 0.00 +0.298 C ATOM 23 O LIG 1 -0.690 0.372 1.219 0.00 0.00 -0.265 OA BRANCH 22 24 ATOM 24 C LIG 1 1.548 -0.297 0.845 0.00 0.00 +0.192 A ATOM 25 O LIG 1 1.893 0.937 0.349 0.00 0.00 -0.450 OA ATOM 26 C LIG 1 3.219 0.912 0.054 0.00 0.00 +0.140 A ATOM 27 C LIG 1 3.751 -0.331 0.352 0.00 0.00 +0.056 A ATOM 28 C LIG 1 5.115 -0.528 0.112 0.00 0.00 +0.136 A ATOM 29 C LIG 1 5.888 0.510 -0.417 0.00 0.00 +0.062 A ATOM 30 C LIG 1 5.322 1.758 -0.722 0.00 0.00 +0.036 A ATOM 31 F LIG 1 5.691 -1.708 0.384 0.00 0.00 -0.205 F ATOM 32 C LIG 1 3.955 1.973 -0.472 0.00 0.00 +0.070 A ATOM 33 C LIG 1 2.675 -1.105 0.863 0.00 0.00 +0.066 A BRANCH 30 34 ATOM 34 N LIG 1 6.123 2.798 -1.242 0.00 0.00 -0.330 N ATOM 35 C LIG 1 7.343 2.668 -1.989 0.00 0.00 +0.106 C ATOM 36 C LIG 1 7.162 4.139 -2.376 0.00 0.00 +0.038 C ATOM 37 C LIG 1 5.689 3.927 -2.016 0.00 0.00 +0.106 C ENDBRANCH 30 34 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 8