REMARK Name = BDB030089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.253 -0.046 -2.202 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.774 0.188 -3.065 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.148 0.161 -0.978 0.00 0.00 -0.228 N ATOM 4 H LIG 1 0.899 -0.402 -0.160 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.465 0.493 -1.242 0.00 0.00 +0.262 C ATOM 6 O LIG 1 2.822 0.854 -2.362 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.441 0.394 -0.124 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.085 -0.054 1.148 0.00 0.00 +0.154 A ATOM 9 F LIG 1 1.819 -0.419 1.412 0.00 0.00 -0.203 F ATOM 10 C LIG 1 4.040 -0.128 2.162 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 3.597 -0.673 3.736 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 5.365 0.241 1.917 0.00 0.00 +0.033 A ATOM 13 C LIG 1 5.747 0.695 0.648 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.774 0.768 -0.364 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 7.114 1.097 0.352 0.00 0.00 +0.089 A ATOM 16 N LIG 1 7.483 1.661 -0.848 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 8.776 1.878 -0.759 0.00 0.00 +0.199 A ATOM 18 N LIG 1 9.259 1.485 0.452 0.00 0.00 -0.339 N ATOM 19 C LIG 1 10.628 1.578 0.894 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.213 0.983 1.179 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.382 -1.623 -2.332 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.368 -2.282 -3.378 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.444 -2.171 -0.993 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.034 -1.295 -2.940 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -4.554 -0.379 -0.123 0.00 0.00 +0.075 C ATOM 26 C LIG 1 -3.247 -0.940 -0.713 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -2.858 -0.329 -2.076 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -4.112 0.122 -2.837 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -4.883 1.201 -2.072 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -4.770 1.074 -0.552 0.00 0.00 +0.022 C BRANCH 25 34 ATOM 31 N LIG 1 -5.474 -0.555 3.390 0.00 0.00 -0.300 N ATOM 32 H LIG 1 -4.613 -1.016 3.644 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -5.723 -0.497 2.042 0.00 0.00 +0.300 C ATOM 34 N LIG 1 -4.549 -0.515 1.327 0.00 0.00 -0.297 N ATOM 35 H LIG 1 -3.763 -0.116 1.819 0.00 0.00 +0.151 HD ATOM 36 O LIG 1 -6.838 -0.438 1.543 0.00 0.00 -0.253 OA BRANCH 31 38 ATOM 37 C LIG 1 -7.143 -2.013 4.463 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -6.560 -0.615 4.346 0.00 0.00 +0.102 C ENDBRANCH 31 38 ENDBRANCH 25 34 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8