REMARK Name = BDB029905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.693 0.345 -1.732 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -0.642 -0.383 -0.999 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -2.160 0.717 -1.983 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -2.305 1.632 -2.420 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -3.069 0.214 -1.070 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -2.763 -0.687 -0.289 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.434 0.801 -1.048 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -4.823 1.834 -1.899 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -3.952 2.350 -2.782 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -6.119 2.344 -1.839 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -6.603 3.618 -2.893 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -7.037 1.826 -0.927 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -6.670 0.789 -0.057 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -5.363 0.283 -0.128 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 -7.650 0.272 0.885 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -8.954 0.714 0.923 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 -9.533 0.034 1.887 0.00 0.00 +0.199 A ATOM 18 N LIG 1 -8.658 -0.830 2.475 0.00 0.00 -0.339 N ATOM 19 C LIG 1 -8.963 -1.724 3.562 0.00 0.00 +0.150 C ATOM 20 C LIG 1 -7.449 -0.694 1.850 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 0.277 1.671 -1.275 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.427 1.614 0.161 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.284 2.841 -1.922 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 1.837 1.279 -2.064 0.00 0.00 +0.190 C BRANCH 24 28 ATOM 25 C LIG 1 5.154 -0.948 -0.759 0.00 0.00 +0.074 C ATOM 26 C LIG 1 4.927 -0.081 -2.008 0.00 0.00 +0.022 C ATOM 27 C LIG 1 3.606 -0.413 -2.692 0.00 0.00 +0.007 C ATOM 28 C LIG 1 2.392 -0.126 -1.780 0.00 0.00 +0.012 C ATOM 29 C LIG 1 2.739 -0.325 -0.291 0.00 0.00 +0.007 C ATOM 30 C LIG 1 3.832 -1.371 -0.090 0.00 0.00 +0.022 C BRANCH 25 34 ATOM 31 C LIG 1 7.963 1.221 1.609 0.00 0.00 +0.133 C ATOM 32 N LIG 1 7.501 -0.115 1.962 0.00 0.00 -0.292 N ATOM 33 C LIG 1 6.753 -0.921 1.114 0.00 0.00 +0.302 C ATOM 34 N LIG 1 6.022 -0.237 0.174 0.00 0.00 -0.296 N ATOM 35 H LIG 1 5.665 0.642 0.518 0.00 0.00 +0.151 HD ATOM 36 O LIG 1 6.736 -2.147 1.193 0.00 0.00 -0.253 OA ATOM 37 C LIG 1 8.267 -0.785 2.998 0.00 0.00 +0.133 C ENDBRANCH 25 34 ENDBRANCH 24 28 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7