REMARK Name = BDB030822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.170 2.580 3.852 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.042 1.870 2.927 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.554 1.462 1.658 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.393 0.748 0.789 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.827 0.235 -0.403 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.489 0.454 -0.772 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.285 1.246 0.065 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.828 0.520 1.146 0.00 0.00 +0.085 A ATOM 9 N LIG 1 -4.652 0.015 0.140 0.00 0.00 -0.332 N ATOM 10 H LIG 1 -4.284 0.112 -0.800 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -5.535 -1.151 0.273 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -6.354 -1.193 1.574 0.00 0.00 +0.300 C ATOM 13 C LIG 1 -6.603 0.202 2.122 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -5.529 0.724 2.896 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 -5.760 -1.969 2.519 0.00 0.00 -0.200 F ATOM 16 F LIG 1 -7.558 -1.784 1.311 0.00 0.00 -0.200 F ATOM 17 C LIG 1 -4.251 0.863 2.388 0.00 0.00 +0.207 A ATOM 18 C LIG 1 -0.230 1.728 1.271 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -3.309 1.523 3.365 0.00 0.00 +0.295 A ATOM 20 O LIG 1 -3.703 1.767 4.509 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 -4.713 -2.399 0.053 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -5.325 -3.621 -0.585 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -4.299 -2.820 -1.337 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 -0.025 -0.054 -2.002 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -0.680 -0.696 -2.439 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 1.297 -0.361 -2.424 0.00 0.00 +0.147 A ATOM 27 C LIG 1 1.506 -0.727 -3.748 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 0.237 -0.875 -4.898 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 2.805 -0.992 -4.104 0.00 0.00 +0.137 A ATOM 30 N LIG 1 3.841 -0.919 -3.247 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 3.568 -0.567 -1.984 0.00 0.00 +0.220 A ATOM 32 N LIG 1 2.331 -0.268 -1.560 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 4.599 -0.503 -1.091 0.00 0.00 -0.290 N ATOM 34 C LIG 1 4.494 0.192 0.180 0.00 0.00 +0.098 C ATOM 35 C LIG 1 4.552 1.696 -0.052 0.00 0.00 +0.188 C ATOM 36 S LIG 1 6.009 2.186 -0.958 0.00 0.00 -0.028 S ATOM 37 C LIG 1 6.369 0.846 -2.082 0.00 0.00 +0.188 C ATOM 38 O LIG 1 7.107 2.275 -0.011 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 5.660 3.348 -1.755 0.00 0.00 -0.174 OA ATOM 40 C LIG 1 5.722 -0.353 0.931 0.00 0.00 +0.026 C ATOM 41 C LIG 1 6.701 -0.811 -0.163 0.00 0.00 +0.026 C ATOM 42 C LIG 1 5.994 -0.509 -1.497 0.00 0.00 +0.098 C ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 4