REMARK Name = BDB044973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.741 -2.489 1.205 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -2.122 -1.135 1.602 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.622 -1.225 1.283 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.176 -1.631 2.130 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.215 -0.964 -0.025 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -0.879 0.099 -0.817 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.419 0.200 -0.609 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.793 0.042 0.872 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.223 1.474 -0.629 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.176 2.201 -1.766 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.769 3.461 -1.641 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.959 4.013 -0.379 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.693 5.561 -0.221 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.562 3.317 0.758 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.021 2.053 0.635 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.308 -0.644 -1.523 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.878 -1.806 -2.176 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.743 -2.523 -3.007 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.181 -3.950 -3.790 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.053 -2.099 -3.204 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.502 -0.949 -2.563 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.638 -0.230 -1.732 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.186 -1.400 -0.384 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 1.234 -1.724 -1.867 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.043 -0.954 -2.884 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.416 -2.371 -2.546 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.233 -0.429 0.178 0.00 0.00 +0.211 C BRANCH 27 28 ATOM 28 S LIG 1 3.842 -1.171 0.438 0.00 0.00 +0.046 S ATOM 29 O LIG 1 3.671 -2.512 0.956 0.00 0.00 -0.155 OA ATOM 30 O LIG 1 4.669 -0.933 -0.727 0.00 0.00 -0.155 OA BRANCH 28 31 ATOM 31 N LIG 1 4.463 -0.271 1.717 0.00 0.00 -0.204 N ATOM 32 H LIG 1 3.933 -0.420 2.575 0.00 0.00 +0.175 HD BRANCH 31 33 ATOM 33 C LIG 1 4.671 1.102 1.487 0.00 0.00 +0.137 A ATOM 34 N LIG 1 3.837 1.871 2.210 0.00 0.00 -0.239 NA ATOM 35 C LIG 1 3.980 3.206 2.058 0.00 0.00 +0.113 A ATOM 36 C LIG 1 4.901 3.795 1.205 0.00 0.00 +0.020 A ATOM 37 C LIG 1 5.740 2.966 0.469 0.00 0.00 +0.005 A ATOM 38 C LIG 1 5.630 1.588 0.615 0.00 0.00 +0.045 A ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 39 ATOM 39 C LIG 1 -2.261 -0.948 3.136 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -3.679 -0.799 3.608 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -4.319 0.239 3.633 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.231 -1.961 3.997 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -5.139 -1.722 4.279 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11