REMARK Name = BDB030173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.497 1.014 0.267 0.00 0.00 -0.108 NA ATOM 2 H LIG 1 -0.570 0.238 0.947 0.00 0.00 +0.172 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -1.910 1.496 -0.109 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -1.966 2.035 -0.978 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -2.943 0.653 0.260 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -2.769 -0.260 1.066 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.277 0.874 -0.357 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -4.518 1.881 -1.290 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -3.523 2.699 -1.675 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -5.791 2.049 -1.832 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -6.091 3.298 -2.978 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -6.835 1.208 -1.448 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -6.618 0.184 -0.515 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -5.333 0.027 0.026 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 -7.728 -0.674 -0.132 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -9.017 -0.465 -0.570 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 -9.737 -1.420 -0.026 0.00 0.00 +0.199 A ATOM 18 N LIG 1 -8.967 -2.241 0.742 0.00 0.00 -0.339 N ATOM 19 C LIG 1 -9.439 -3.384 1.482 0.00 0.00 +0.150 C ATOM 20 C LIG 1 -7.680 -1.783 0.687 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 0.416 0.456 -1.071 0.00 0.00 +0.074 S ATOM 22 O LIG 1 -0.114 1.091 -2.261 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 0.513 -0.981 -0.945 0.00 0.00 -0.152 OA BRANCH 21 27 ATOM 24 C LIG 1 4.501 2.300 -0.221 0.00 0.00 +0.162 A ATOM 25 C LIG 1 4.298 0.918 -0.013 0.00 0.00 +0.164 A ATOM 26 C LIG 1 3.044 0.354 -0.268 0.00 0.00 +0.078 A ATOM 27 C LIG 1 2.002 1.167 -0.724 0.00 0.00 +0.110 A ATOM 28 C LIG 1 2.197 2.531 -0.944 0.00 0.00 +0.032 A ATOM 29 C LIG 1 3.447 3.096 -0.687 0.00 0.00 +0.051 A BRANCH 24 31 ATOM 30 C LIG 1 6.032 4.137 -0.211 0.00 0.00 +0.277 C ATOM 31 O LIG 1 5.760 2.770 0.063 0.00 0.00 -0.491 OA ENDBRANCH 24 31 BRANCH 25 32 ATOM 32 O LIG 1 5.387 0.214 0.437 0.00 0.00 -0.484 OA BRANCH 32 33 ATOM 33 C LIG 1 5.245 -1.191 0.640 0.00 0.00 +0.264 C BRANCH 33 34 ATOM 34 C LIG 1 6.544 -1.783 1.140 0.00 0.00 -0.010 A ATOM 35 C LIG 1 6.895 -3.096 0.790 0.00 0.00 +0.007 A ATOM 36 C LIG 1 8.072 -3.671 1.274 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.906 -2.945 2.121 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.564 -1.645 2.488 0.00 0.00 +0.000 A ATOM 39 C LIG 1 7.387 -1.069 2.005 0.00 0.00 +0.007 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 21 27 ENDBRANCH 1 21 TORSDOF 9