REMARK Name = BDB029940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.633 -1.554 -1.699 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 1.084 -2.466 -1.514 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.692 -0.443 -1.653 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.328 0.490 -1.442 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.947 -0.832 -1.216 0.00 0.00 +0.262 C ATOM 6 O LIG 1 3.257 -2.020 -1.145 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.908 0.233 -0.825 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.576 1.586 -0.837 0.00 0.00 +0.154 A ATOM 9 F LIG 1 2.347 1.980 -1.209 0.00 0.00 -0.203 F ATOM 10 C LIG 1 4.515 2.545 -0.460 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 4.107 4.219 -0.479 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 5.799 2.164 -0.064 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.156 0.810 -0.042 0.00 0.00 +0.004 A ATOM 14 C LIG 1 5.201 -0.146 -0.427 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 7.483 0.371 0.361 0.00 0.00 +0.089 A ATOM 16 N LIG 1 7.913 -0.930 0.219 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 9.139 -0.953 0.689 0.00 0.00 +0.199 A ATOM 18 N LIG 1 9.522 0.278 1.129 0.00 0.00 -0.339 N ATOM 19 C LIG 1 10.800 0.608 1.706 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.478 1.139 0.929 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.642 -1.322 -0.577 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.344 -2.173 0.553 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.808 0.109 -0.437 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.000 -2.016 -1.513 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -5.098 -0.269 0.127 0.00 0.00 +0.073 C ATOM 26 C LIG 1 -4.002 -0.515 -0.927 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -3.386 -1.928 -0.858 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -3.451 -2.492 0.563 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -4.897 -2.622 1.052 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -5.838 -1.563 0.472 0.00 0.00 +0.022 C BRANCH 25 32 ATOM 31 C LIG 1 -6.778 1.501 0.556 0.00 0.00 +0.213 C ATOM 32 N LIG 1 -6.021 0.760 -0.331 0.00 0.00 -0.312 N ATOM 33 H LIG 1 -6.301 0.757 -1.303 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -6.680 1.409 1.774 0.00 0.00 -0.276 OA BRANCH 31 36 ATOM 35 C LIG 1 -8.558 3.266 0.834 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -7.740 2.442 -0.144 0.00 0.00 +0.092 C ENDBRANCH 31 36 ENDBRANCH 25 32 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8