REMARK Name = BDB029860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.241 0.569 1.407 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.251 1.415 0.811 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.668 0.029 1.559 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.730 -0.970 1.778 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.631 0.650 0.783 0.00 0.00 +0.262 C ATOM 6 O LIG 1 2.410 1.727 0.232 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.944 -0.031 0.628 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.212 -1.282 1.179 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.269 -1.930 1.884 0.00 0.00 -0.203 F ATOM 10 C LIG 1 5.460 -1.877 1.002 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.793 -3.423 1.688 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.458 -1.230 0.270 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.212 0.027 -0.296 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.951 0.617 -0.108 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 7.224 0.737 -1.063 0.00 0.00 +0.089 A ATOM 16 N LIG 1 7.074 2.045 -1.465 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 8.167 2.341 -2.131 0.00 0.00 +0.199 A ATOM 18 N LIG 1 9.019 1.278 -2.177 0.00 0.00 -0.339 N ATOM 19 C LIG 1 10.303 1.261 -2.829 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.436 0.242 -1.500 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.850 -0.570 0.742 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.407 -1.877 1.184 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.982 -0.243 -0.658 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.345 -0.121 1.620 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -5.564 -1.234 -0.280 0.00 0.00 +0.075 C ATOM 26 C LIG 1 -4.080 -0.842 -0.111 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -3.517 -1.064 1.312 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -4.618 -0.908 2.367 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.747 -1.921 2.166 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -5.941 -2.342 0.707 0.00 0.00 +0.022 C BRANCH 25 35 ATOM 31 C LIG 1 -7.654 2.983 -1.583 0.00 0.00 +0.129 C ATOM 32 N LIG 1 -7.489 1.817 -0.751 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -7.611 1.950 0.242 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -6.523 0.894 -1.072 0.00 0.00 +0.300 C ATOM 35 N LIG 1 -6.459 -0.088 -0.111 0.00 0.00 -0.297 N ATOM 36 H LIG 1 -7.372 -0.293 0.269 0.00 0.00 +0.151 HD ATOM 37 O LIG 1 -5.825 0.942 -2.072 0.00 0.00 -0.253 OA ENDBRANCH 25 35 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7