REMARK Name = BDB017748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.732 0.749 0.886 0.00 0.00 -0.206 N ATOM 2 C LIG 1 -0.568 0.290 0.279 0.00 0.00 +0.079 A ATOM 3 C LIG 1 -0.755 -1.077 0.079 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.270 -1.837 -0.520 0.00 0.00 +0.014 A ATOM 5 C LIG 1 1.459 -1.207 -0.904 0.00 0.00 +0.029 A ATOM 6 C LIG 1 1.624 0.162 -0.695 0.00 0.00 +0.107 A ATOM 7 C LIG 1 -2.057 -1.348 0.576 0.00 0.00 +0.075 A ATOM 8 C LIG 1 0.617 0.943 -0.110 0.00 0.00 +0.057 A ATOM 9 N LIG 1 -2.634 -0.253 1.085 0.00 0.00 -0.168 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -3.865 5.074 2.758 0.00 0.00 +0.075 C ATOM 11 C LIG 1 -2.999 4.027 2.160 0.00 0.00 +0.101 A ATOM 12 S LIG 1 -3.548 2.403 2.022 0.00 0.00 -0.031 S ATOM 13 C LIG 1 -2.040 2.045 1.308 0.00 0.00 +0.217 A ATOM 14 N LIG 1 -1.220 3.067 1.198 0.00 0.00 -0.121 NA ATOM 15 N LIG 1 -1.780 4.226 1.700 0.00 0.00 -0.145 NA ENDBRANCH 1 13 BRANCH 6 16 ATOM 16 S LIG 1 3.132 0.955 -1.210 0.00 0.00 +0.059 S ATOM 17 O LIG 1 3.911 0.000 -1.968 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 2.785 2.251 -1.752 0.00 0.00 -0.153 OA BRANCH 16 19 ATOM 19 N LIG 1 3.868 1.248 0.293 0.00 0.00 -0.184 NA ATOM 20 H LIG 1 3.838 2.255 0.467 0.00 0.00 +0.149 HD BRANCH 19 21 ATOM 21 C LIG 1 5.200 0.646 0.519 0.00 0.00 +0.037 C ATOM 22 C LIG 1 6.250 1.490 1.212 0.00 0.00 +0.025 C ATOM 23 C LIG 1 6.403 1.152 -0.241 0.00 0.00 +0.025 C ATOM 24 C LIG 1 5.145 -0.811 0.902 0.00 0.00 +0.029 C ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 6 16 BRANCH 7 25 ATOM 25 C LIG 1 -2.775 -2.659 0.615 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -3.423 -2.835 -0.741 0.00 0.00 -0.041 A ATOM 27 C LIG 1 -2.885 -3.731 -1.680 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -3.487 -3.891 -2.929 0.00 0.00 +0.038 A ATOM 29 C LIG 1 -4.628 -3.161 -3.241 0.00 0.00 +0.123 A ATOM 30 F LIG 1 -5.203 -3.319 -4.441 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -5.180 -2.273 -2.328 0.00 0.00 +0.038 A ATOM 32 C LIG 1 -4.581 -2.111 -1.078 0.00 0.00 +0.007 A ENDBRANCH 25 26 ENDBRANCH 7 25 TORSDOF 6