REMARK Name = BDB030072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.365 -4.122 0.506 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.894 -3.855 -0.367 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.164 -2.491 0.041 0.00 0.00 +0.262 C ATOM 4 N LIG 1 2.800 -3.690 0.619 0.00 0.00 -0.228 N ATOM 5 H LIG 1 3.358 -4.162 1.333 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.383 -1.839 -0.650 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.221 -0.267 -0.144 0.00 0.00 +0.004 A ATOM 8 C LIG 1 4.937 -0.796 -0.339 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.542 -1.989 0.291 0.00 0.00 +0.075 A ATOM 10 C LIG 1 5.444 -2.651 1.123 0.00 0.00 +0.154 A ATOM 11 F LIG 1 5.086 -3.789 1.741 0.00 0.00 -0.203 F ATOM 12 C LIG 1 6.723 -2.135 1.325 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 7.838 -2.951 2.353 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 7.110 -0.951 0.698 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 6.481 3.870 -2.882 0.00 0.00 +0.150 C ATOM 16 N LIG 1 6.773 2.783 -1.984 0.00 0.00 -0.339 N ATOM 17 C LIG 1 5.941 1.744 -1.669 0.00 0.00 +0.115 A ATOM 18 C LIG 1 6.657 0.966 -0.783 0.00 0.00 +0.089 A ATOM 19 N LIG 1 7.899 1.519 -0.564 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 7.938 2.608 -1.297 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.401 -3.943 1.889 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.852 -4.616 1.633 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 1.229 -4.303 3.022 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 0.124 -2.172 1.960 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -0.652 -1.575 0.773 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -0.438 -0.046 0.713 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -1.579 0.713 1.382 0.00 0.00 +0.023 C ATOM 28 C LIG 1 -2.893 0.497 0.607 0.00 0.00 +0.079 C ATOM 29 C LIG 1 -3.029 -0.946 0.075 0.00 0.00 +0.023 C ATOM 30 C LIG 1 -2.151 -1.941 0.830 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 -4.104 0.924 1.337 0.00 0.00 -0.267 N ATOM 32 C LIG 1 -5.249 1.352 0.668 0.00 0.00 +0.403 C ATOM 33 O LIG 1 -6.298 1.642 1.229 0.00 0.00 -0.226 OA ATOM 34 C LIG 1 -4.211 0.663 2.764 0.00 0.00 +0.135 C BRANCH 32 35 ATOM 35 O LIG 1 -5.068 1.404 -0.677 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -6.142 1.804 -1.566 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -6.572 3.252 -1.306 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -7.322 0.830 -1.490 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -5.529 1.721 -2.973 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9