REMARK Name = BDB030036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.099 3.229 2.554 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.773 3.854 3.297 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 2.581 2.941 2.506 0.00 0.00 -0.228 N ATOM 4 H LIG 1 3.149 3.689 2.103 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.952 1.627 2.259 0.00 0.00 +0.262 C ATOM 6 O LIG 1 2.173 0.680 2.354 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 4.362 1.379 1.850 0.00 0.00 +0.075 A ATOM 8 C LIG 1 5.281 2.408 1.643 0.00 0.00 +0.154 A ATOM 9 F LIG 1 4.911 3.689 1.806 0.00 0.00 -0.203 F ATOM 10 C LIG 1 6.589 2.117 1.259 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 7.722 3.388 1.002 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.992 0.794 1.081 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.089 -0.259 1.282 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.775 0.046 1.667 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 6.541 -1.628 1.089 0.00 0.00 +0.089 A ATOM 16 N LIG 1 7.820 -1.941 0.680 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 7.863 -3.252 0.619 0.00 0.00 +0.199 A ATOM 18 N LIG 1 6.666 -3.802 0.972 0.00 0.00 -0.339 N ATOM 19 C LIG 1 6.373 -5.212 1.014 0.00 0.00 +0.150 C ATOM 20 C LIG 1 5.808 -2.782 1.274 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 0.349 3.560 1.065 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.522 4.688 1.310 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 1.389 3.611 0.058 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -0.641 2.081 0.853 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -3.688 1.164 -1.398 0.00 0.00 +0.076 C ATOM 26 C LIG 1 -2.594 1.004 -0.319 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -1.605 2.178 -0.338 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -0.863 2.233 -1.687 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -1.674 1.690 -2.867 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -3.173 1.874 -2.666 0.00 0.00 +0.022 C BRANCH 25 32 ATOM 31 C LIG 1 -3.724 -1.099 -2.525 0.00 0.00 +0.132 C ATOM 32 N LIG 1 -4.369 -0.127 -1.649 0.00 0.00 -0.301 N ATOM 33 C LIG 1 -5.397 -0.494 -0.755 0.00 0.00 +0.219 C ATOM 34 O LIG 1 -5.778 0.291 0.124 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 -6.023 -1.908 -0.904 0.00 0.00 +0.075 C ATOM 36 C LIG 1 -7.062 -2.118 -2.044 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -7.824 -3.059 -1.095 0.00 0.00 +0.001 C ATOM 38 C LIG 1 -7.180 -2.286 0.070 0.00 0.00 +0.013 C ENDBRANCH 33 35 ENDBRANCH 25 32 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8