REMARK Name = BDB030158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.173 0.894 -0.296 0.00 0.00 -0.108 NA ATOM 2 H LIG 1 -0.222 -0.034 0.159 0.00 0.00 +0.172 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.216 0.256 -0.374 0.00 0.00 +0.262 C ATOM 4 N LIG 1 1.252 1.146 -0.815 0.00 0.00 -0.228 N ATOM 5 H LIG 1 1.483 2.130 -0.973 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 1.909 -0.808 0.160 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 5.999 0.004 -0.326 0.00 0.00 +0.004 A ATOM 8 C LIG 1 4.632 -0.291 -0.182 0.00 0.00 +0.026 A ATOM 9 C LIG 1 3.643 0.632 -0.557 0.00 0.00 +0.075 A ATOM 10 C LIG 1 4.033 1.863 -1.081 0.00 0.00 +0.154 A ATOM 11 F LIG 1 3.112 2.771 -1.443 0.00 0.00 -0.203 F ATOM 12 C LIG 1 5.386 2.167 -1.231 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 5.870 3.687 -1.883 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.367 1.246 -0.858 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 10.223 -2.354 0.808 0.00 0.00 +0.150 C ATOM 16 N LIG 1 8.842 -2.020 0.573 0.00 0.00 -0.339 N ATOM 17 C LIG 1 8.356 -0.816 0.145 0.00 0.00 +0.115 A ATOM 18 C LIG 1 6.988 -0.986 0.073 0.00 0.00 +0.089 A ATOM 19 N LIG 1 6.651 -2.267 0.450 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 7.784 -2.862 0.744 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -0.713 2.067 0.830 0.00 0.00 +0.076 S ATOM 22 O LIG 1 -0.006 3.293 0.510 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 -0.656 1.492 2.154 0.00 0.00 -0.152 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.397 2.277 0.381 0.00 0.00 +0.145 A ATOM 25 C LIG 1 -3.233 1.168 0.392 0.00 0.00 +0.191 A ATOM 26 F LIG 1 -2.748 -0.039 0.726 0.00 0.00 -0.200 F ATOM 27 C LIG 1 -4.584 1.295 0.050 0.00 0.00 +0.158 A ATOM 28 C LIG 1 -5.079 2.554 -0.305 0.00 0.00 +0.049 A ATOM 29 C LIG 1 -4.233 3.669 -0.314 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -2.888 3.536 0.029 0.00 0.00 +0.032 A BRANCH 27 31 ATOM 31 O LIG 1 -5.310 0.136 0.088 0.00 0.00 -0.484 OA BRANCH 31 32 ATOM 32 C LIG 1 -6.715 0.227 -0.151 0.00 0.00 +0.264 C BRANCH 32 33 ATOM 33 C LIG 1 -7.356 -1.131 0.025 0.00 0.00 -0.010 A ATOM 34 C LIG 1 -8.405 -1.529 -0.817 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -9.029 -2.765 -0.638 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.619 -3.613 0.388 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.587 -3.224 1.240 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.963 -1.988 1.063 0.00 0.00 +0.007 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8