REMARK Name = BDB009803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.829 1.927 3.140 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -0.219 1.838 2.002 0.00 0.00 +0.055 C ATOM 3 C LIG 1 0.532 1.793 0.673 0.00 0.00 +0.223 C ATOM 4 O LIG 1 1.435 2.620 0.501 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 0.091 0.965 -0.346 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -0.973 -0.057 -0.179 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -1.889 0.169 1.053 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -1.036 0.565 2.256 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.838 -0.207 -1.435 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.560 0.877 -1.960 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.355 0.722 -3.099 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.435 -0.520 -3.723 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.414 -0.711 -5.124 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.726 -1.607 -3.219 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.933 -1.452 -2.079 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -2.750 -1.049 1.379 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.190 -2.273 1.782 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.009 -3.372 2.045 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.296 -4.864 2.524 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.391 -3.274 1.916 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.959 -2.065 1.518 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.146 -0.962 1.251 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.959 0.844 -1.558 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 0.884 2.131 -2.361 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.032 3.096 -2.550 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.576 2.243 -3.700 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.396 0.350 -1.230 0.00 0.00 +0.154 C BRANCH 27 28 ATOM 28 N LIG 1 2.371 -0.986 -0.515 0.00 0.00 -0.204 N BRANCH 28 29 ATOM 29 C LIG 1 3.225 -1.049 0.647 0.00 0.00 +0.069 A ATOM 30 C LIG 1 2.681 -1.419 1.873 0.00 0.00 +0.135 A ATOM 31 N LIG 1 3.391 -1.541 3.017 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 4.715 -1.285 2.932 0.00 0.00 +0.111 A ATOM 33 C LIG 1 5.355 -0.921 1.757 0.00 0.00 +0.022 A ATOM 34 C LIG 1 4.595 -0.806 0.594 0.00 0.00 +0.028 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 S LIG 1 2.532 -2.316 -1.591 0.00 0.00 +0.043 S ATOM 36 O LIG 1 1.515 -2.163 -2.611 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 3.925 -2.453 -1.957 0.00 0.00 -0.155 OA ATOM 38 C LIG 1 2.055 -3.703 -0.576 0.00 0.00 +0.218 C ENDBRANCH 28 35 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 39 ATOM 39 C LIG 1 -1.067 3.132 2.064 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -1.656 3.626 0.765 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -2.838 3.501 0.478 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -0.776 4.230 -0.059 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 0.169 4.169 0.217 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11