REMARK Name = BDB055991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.480 0.219 -0.164 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.613 -1.250 -0.037 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 1.014 -1.423 0.889 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.339 -1.626 0.021 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.776 0.955 0.293 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 2.030 0.622 1.663 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 2.736 1.213 1.997 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.981 0.583 -0.598 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 4.282 1.383 -0.351 0.00 0.00 +0.078 C BRANCH 9 10 ATOM 10 C LIG 1 4.891 0.969 0.985 0.00 0.00 +0.221 C ATOM 11 N LIG 1 5.636 -0.157 1.143 0.00 0.00 -0.270 N ATOM 12 H LIG 1 5.900 -0.300 2.108 0.00 0.00 +0.156 HD ATOM 13 O LIG 1 4.640 1.623 2.007 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 6.062 -1.116 0.222 0.00 0.00 +0.125 A ATOM 15 N LIG 1 5.783 -0.996 -1.088 0.00 0.00 -0.237 NA ATOM 16 C LIG 1 6.222 -1.974 -1.919 0.00 0.00 +0.151 A ATOM 17 C LIG 1 6.944 -3.071 -1.494 0.00 0.00 +0.142 A ATOM 18 F LIG 1 7.355 -4.002 -2.363 0.00 0.00 -0.204 F ATOM 19 C LIG 1 7.238 -3.188 -0.148 0.00 0.00 +0.043 A ATOM 20 C LIG 1 6.790 -2.196 0.725 0.00 0.00 +0.046 A ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 21 C LIG 1 5.342 3.694 -0.510 0.00 0.00 +0.004 C ATOM 22 C LIG 1 4.040 2.906 -0.419 0.00 0.00 +0.009 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 -0.755 0.708 0.658 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 N LIG 1 -2.000 -0.060 0.384 0.00 0.00 -0.286 NA ATOM 25 C LIG 1 -3.091 0.161 1.364 0.00 0.00 +0.033 C ATOM 26 C LIG 1 -2.647 -0.231 2.794 0.00 0.00 +0.029 C ATOM 27 C LIG 1 -3.619 1.611 1.405 0.00 0.00 +0.029 C ATOM 28 C LIG 1 -4.234 -0.820 0.985 0.00 0.00 +0.135 C ATOM 29 N LIG 1 -4.736 -0.654 -0.373 0.00 0.00 -0.267 N ATOM 30 C LIG 1 -3.834 -0.354 -1.396 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -4.115 -0.425 -2.598 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 -2.447 0.178 -1.010 0.00 0.00 +0.181 C BRANCH 29 33 ATOM 33 C LIG 1 -6.124 -0.923 -0.661 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -6.914 -1.905 -0.025 0.00 0.00 +0.062 A ATOM 35 CL LIG 1 -6.295 -3.102 1.066 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -8.280 -2.035 -0.329 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -8.884 -1.205 -1.269 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -8.123 -0.243 -1.918 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -6.764 -0.107 -1.617 0.00 0.00 +0.025 A ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11