REMARK Name = BDB030329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.032 -0.919 -1.214 0.00 0.00 +0.082 A ATOM 2 C LIG 1 -2.215 0.210 -2.034 0.00 0.00 +0.180 A ATOM 3 F LIG 1 -3.449 0.673 -2.293 0.00 0.00 -0.200 F ATOM 4 C LIG 1 -1.141 0.862 -2.636 0.00 0.00 +0.164 A ATOM 5 F LIG 1 -1.368 1.948 -3.391 0.00 0.00 -0.202 F ATOM 6 C LIG 1 0.165 0.409 -2.465 0.00 0.00 -0.004 A ATOM 7 C LIG 1 0.372 -0.736 -1.683 0.00 0.00 +0.021 A ATOM 8 C LIG 1 -0.709 -1.414 -1.082 0.00 0.00 +0.061 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -0.439 -2.650 -0.283 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -1.240 -3.076 0.540 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 0.715 -3.342 -0.533 0.00 0.00 -0.325 N ATOM 12 H LIG 1 1.243 -3.228 -1.386 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 0.790 -4.240 -0.071 0.00 0.00 +0.145 HD ENDBRANCH 8 9 BRANCH 1 14 ATOM 14 N LIG 1 -3.119 -1.568 -0.575 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -2.836 -2.439 -0.102 0.00 0.00 +0.152 HD BRANCH 14 20 ATOM 16 C LIG 1 -6.710 -0.209 1.221 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -6.502 -1.563 0.974 0.00 0.00 +0.057 A ATOM 18 C LIG 1 -5.305 -1.974 0.390 0.00 0.00 +0.146 A ATOM 19 F LIG 1 -5.125 -3.285 0.162 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -4.289 -1.066 0.041 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -4.520 0.288 0.297 0.00 0.00 +0.027 A ATOM 22 C LIG 1 -5.720 0.715 0.884 0.00 0.00 +0.019 A BRANCH 16 24 ATOM 23 C LIG 1 -8.957 0.603 2.323 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -7.932 0.232 1.820 0.00 0.00 -0.070 C ENDBRANCH 16 24 ENDBRANCH 14 20 ENDBRANCH 1 14 BRANCH 6 25 ATOM 25 C LIG 1 1.325 1.162 -3.067 0.00 0.00 +0.076 C BRANCH 25 26 ATOM 26 C LIG 1 1.890 2.201 -2.136 0.00 0.00 -0.003 A ATOM 27 C LIG 1 2.782 1.837 -1.129 0.00 0.00 +0.168 A ATOM 28 F LIG 1 3.216 0.571 -1.055 0.00 0.00 -0.202 F ATOM 29 C LIG 1 3.229 2.811 -0.244 0.00 0.00 +0.175 A ATOM 30 N LIG 1 2.900 4.116 -0.327 0.00 0.00 -0.236 NA ATOM 31 C LIG 1 2.031 4.450 -1.308 0.00 0.00 +0.113 A ATOM 32 C LIG 1 1.498 3.542 -2.216 0.00 0.00 +0.026 A BRANCH 29 33 ATOM 33 N LIG 1 4.051 2.545 0.879 0.00 0.00 -0.187 N ATOM 34 H LIG 1 4.393 3.449 1.206 0.00 0.00 +0.176 HD BRANCH 33 35 ATOM 35 S LIG 1 3.246 1.837 2.166 0.00 0.00 +0.110 S ATOM 36 O LIG 1 4.135 1.880 3.302 0.00 0.00 -0.138 OA ATOM 37 O LIG 1 1.897 2.338 2.253 0.00 0.00 -0.138 OA BRANCH 35 38 ATOM 38 N LIG 1 3.128 0.234 1.692 0.00 0.00 -0.177 NA ATOM 39 H LIG 1 2.441 -0.220 2.297 0.00 0.00 +0.149 HD BRANCH 38 40 ATOM 40 C LIG 1 4.393 -0.522 1.611 0.00 0.00 +0.107 C BRANCH 40 41 ATOM 41 C LIG 1 4.101 -1.892 1.001 0.00 0.00 +0.013 C ATOM 42 C LIG 1 5.363 -2.728 0.878 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 11