REMARK Name = BDB011949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.145 -1.343 -0.477 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.154 -1.773 0.170 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.158 -2.787 0.884 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.303 -1.021 -0.068 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.472 -0.023 -1.113 0.00 0.00 +0.059 A ATOM 6 C LIG 1 0.493 0.890 -1.611 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.930 1.884 -2.527 0.00 0.00 +0.026 A ATOM 8 C LIG 1 2.228 1.942 -3.035 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.147 0.992 -2.639 0.00 0.00 +0.054 A ATOM 10 N LIG 1 -0.899 0.960 -1.207 0.00 0.00 -0.266 N ATOM 11 C LIG 1 -1.874 1.522 -2.053 0.00 0.00 +0.241 C ATOM 12 O LIG 1 -1.729 1.620 -3.277 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 2.763 0.030 -1.701 0.00 0.00 +0.044 A ATOM 14 C LIG 1 -1.322 0.119 -0.099 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 -3.499 -2.133 -0.472 0.00 0.00 +0.230 C ATOM 16 N LIG 1 -2.222 -2.195 0.032 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -1.944 -2.951 0.654 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -3.824 -1.304 -1.322 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -4.469 -3.194 0.095 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -4.390 -4.428 -0.802 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 -6.826 -3.493 0.697 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -5.810 -2.589 0.186 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 -6.075 -2.244 -0.740 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 9 24 ATOM 24 C LIG 1 4.479 0.993 -3.170 0.00 0.00 +0.099 C ATOM 25 N LIG 1 5.557 0.975 -3.598 0.00 0.00 -0.191 NA ENDBRANCH 9 24 BRANCH 4 26 ATOM 26 C LIG 1 2.460 -1.381 0.795 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 3.257 -0.208 1.375 0.00 0.00 +0.020 A ATOM 28 C LIG 1 4.676 -0.078 1.176 0.00 0.00 -0.009 A ATOM 29 C LIG 1 5.344 1.086 1.652 0.00 0.00 -0.003 A ATOM 30 C LIG 1 6.738 1.236 1.411 0.00 0.00 +0.026 A ATOM 31 C LIG 1 7.472 0.260 0.737 0.00 0.00 +0.016 A ATOM 32 C LIG 1 6.840 -0.890 0.299 0.00 0.00 +0.002 A ATOM 33 BR LIG 1 7.729 2.765 1.983 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 4.588 2.047 2.352 0.00 0.00 +0.013 A ATOM 35 C LIG 1 3.229 1.881 2.607 0.00 0.00 +0.046 A ATOM 36 C LIG 1 5.472 -1.055 0.522 0.00 0.00 +0.009 A ATOM 37 C LIG 1 2.559 0.758 2.139 0.00 0.00 +0.125 A BRANCH 37 38 ATOM 38 O LIG 1 1.236 0.502 2.390 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 0.490 1.493 3.091 0.00 0.00 +0.277 C ENDBRANCH 37 38 ENDBRANCH 26 27 ENDBRANCH 4 26 BRANCH 11 40 ATOM 40 C LIG 1 -3.170 2.006 -1.459 0.00 0.00 +0.261 C BRANCH 40 41 ATOM 41 S LIG 1 -2.863 3.355 -0.352 0.00 0.00 -0.025 S ATOM 42 O LIG 1 -2.400 2.828 0.919 0.00 0.00 -0.174 OA ATOM 43 O LIG 1 -2.109 4.381 -1.045 0.00 0.00 -0.174 OA ATOM 44 C LIG 1 -4.495 4.000 -0.080 0.00 0.00 +0.194 C ENDBRANCH 40 41 ENDBRANCH 11 40 TORSDOF 9