REMARK Name = BDB030195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.214 2.170 0.195 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.589 3.075 -0.482 0.00 0.00 -0.228 N ATOM 3 H LIG 1 0.464 3.177 -1.493 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 0.091 1.694 1.287 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.522 0.404 -0.345 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.307 0.833 0.212 0.00 0.00 +0.026 A ATOM 7 C LIG 1 -1.487 1.758 -0.459 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -1.894 2.251 -1.698 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -1.126 3.131 -2.362 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -3.099 1.834 -2.260 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -3.604 2.447 -3.789 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -3.909 0.918 -1.590 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 -5.448 -2.886 2.838 0.00 0.00 +0.150 C ATOM 14 N LIG 1 -5.235 -1.996 1.726 0.00 0.00 -0.339 N ATOM 15 C LIG 1 -4.133 -1.216 1.512 0.00 0.00 +0.115 A ATOM 16 C LIG 1 -4.388 -0.551 0.330 0.00 0.00 +0.089 A ATOM 17 N LIG 1 -5.619 -0.921 -0.165 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 -6.103 -1.788 0.695 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 2.019 3.192 -0.010 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 2.381 4.138 0.144 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 3.152 2.188 -0.793 0.00 0.00 +0.050 S ATOM 22 O LIG 1 4.341 3.008 -0.921 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 2.484 1.647 -1.961 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 3.411 0.920 0.453 0.00 0.00 +0.243 C BRANCH 24 25 ATOM 25 C LIG 1 4.429 -0.080 0.031 0.00 0.00 +0.085 A ATOM 26 N LIG 1 4.137 -1.390 0.048 0.00 0.00 -0.175 NA ATOM 27 N LIG 1 5.266 -1.987 -0.374 0.00 0.00 -0.274 N ATOM 28 C LIG 1 5.301 -3.423 -0.510 0.00 0.00 +0.172 C ATOM 29 C LIG 1 6.280 -1.113 -0.622 0.00 0.00 +0.108 A ATOM 30 C LIG 1 5.774 0.137 -0.361 0.00 0.00 +0.046 A ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6