REMARK Name = BDB030028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.450 0.298 -1.750 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.369 1.232 -1.313 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.889 -0.207 -1.605 0.00 0.00 -0.228 N ATOM 4 H LIG 1 2.004 -1.224 -1.653 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.725 0.577 -0.829 0.00 0.00 +0.262 C ATOM 6 O LIG 1 2.402 1.716 -0.498 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 4.027 -0.002 -0.405 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.402 -1.310 -0.706 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.575 -2.111 -1.399 0.00 0.00 -0.203 F ATOM 10 C LIG 1 5.638 -1.801 -0.289 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 6.103 -3.418 -0.665 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.516 -0.993 0.435 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.163 0.325 0.751 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.912 0.807 0.327 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 7.050 1.204 1.498 0.00 0.00 +0.089 A ATOM 16 N LIG 1 6.708 2.494 1.836 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 7.737 2.976 2.495 0.00 0.00 +0.199 A ATOM 18 N LIG 1 8.733 2.051 2.596 0.00 0.00 -0.339 N ATOM 19 C LIG 1 9.997 2.251 3.258 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.316 0.912 1.965 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.716 -0.751 -1.069 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.225 -2.101 -1.247 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.040 -0.217 0.234 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.085 -0.461 -2.185 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -5.361 -1.710 -0.554 0.00 0.00 +0.075 C ATOM 26 C LIG 1 -3.890 -1.278 -0.567 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -3.262 -1.428 -1.971 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -4.306 -1.252 -3.096 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.439 -0.316 -2.692 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -6.226 -0.860 -1.497 0.00 0.00 +0.022 C BRANCH 25 34 ATOM 31 N LIG 1 -5.920 0.352 1.520 0.00 0.00 -0.300 N ATOM 32 H LIG 1 -5.331 0.574 0.739 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -6.180 -0.955 1.774 0.00 0.00 +0.300 C ATOM 34 N LIG 1 -5.925 -1.842 0.782 0.00 0.00 -0.297 N ATOM 35 H LIG 1 -6.161 -2.780 1.083 0.00 0.00 +0.151 HD ATOM 36 O LIG 1 -6.652 -1.362 2.831 0.00 0.00 -0.253 OA BRANCH 31 38 ATOM 37 C LIG 1 -4.872 1.447 3.453 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -6.080 1.371 2.536 0.00 0.00 +0.102 C ENDBRANCH 31 38 ENDBRANCH 25 34 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8