REMARK Name = BDB040132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.482 0.670 0.976 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.156 -0.637 1.418 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.887 -1.203 1.193 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.046 -0.424 0.516 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.455 -0.741 0.129 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.902 0.466 -0.555 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.893 1.435 -0.587 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.875 2.561 -1.048 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.275 0.859 0.089 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.517 1.430 0.303 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.208 0.583 -1.106 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.138 -0.464 -0.973 0.00 0.00 +0.030 A ATOM 13 C LIG 1 5.454 -0.410 -1.493 0.00 0.00 -0.011 A ATOM 14 C LIG 1 5.805 0.767 -2.177 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.906 1.820 -2.326 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.619 1.727 -1.793 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.486 -1.632 -1.285 0.00 0.00 +0.134 C ATOM 18 O LIG 1 5.803 -2.942 -1.272 0.00 0.00 -0.365 OA ATOM 19 C LIG 1 6.287 -3.228 -2.604 0.00 0.00 +0.164 C ATOM 20 C LIG 1 7.305 -2.100 -2.522 0.00 0.00 +0.071 C BRANCH 17 21 ATOM 21 C LIG 1 7.309 -1.461 0.012 0.00 0.00 +0.269 C ATOM 22 F LIG 1 6.447 -1.393 1.074 0.00 0.00 -0.234 F BRANCH 21 23 ATOM 23 C LIG 1 8.204 -0.269 -0.041 0.00 0.00 +0.170 A ATOM 24 N LIG 1 8.052 0.882 0.691 0.00 0.00 -0.318 N ATOM 25 C LIG 1 7.040 1.190 1.666 0.00 0.00 +0.151 C ATOM 26 C LIG 1 9.058 1.712 0.300 0.00 0.00 +0.224 A ATOM 27 N LIG 1 9.789 1.118 -0.612 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 9.257 -0.129 -0.825 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -0.551 -2.596 1.651 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.560 -2.623 2.439 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.284 -3.430 0.609 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.536 -3.195 2.373 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -3.863 1.244 1.245 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 -6.205 0.377 1.443 0.00 0.00 +0.074 C ATOM 35 N LIG 1 -4.914 0.391 0.710 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 -5.118 0.539 -0.741 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -6.057 -0.556 -1.307 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -7.314 -0.708 -0.545 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -8.077 -1.853 -1.032 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -6.988 -0.862 0.888 0.00 0.00 +0.103 C BRANCH 34 42 ATOM 41 C LIG 1 -8.430 1.477 2.130 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -7.082 1.683 1.417 0.00 0.00 +0.001 C ATOM 43 C LIG 1 -6.403 2.896 2.065 0.00 0.00 +0.009 C ENDBRANCH 34 42 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 8