REMARK Name = BDB009787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.663 4.451 0.488 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -0.682 3.029 -0.119 0.00 0.00 +0.055 C ATOM 3 C LIG 1 0.568 2.290 0.369 0.00 0.00 +0.223 C ATOM 4 O LIG 1 1.614 2.913 0.559 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 0.494 0.911 0.563 0.00 0.00 -0.289 N ATOM 6 C LIG 1 -0.684 0.083 0.195 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.000 0.867 -0.082 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -1.918 2.303 0.435 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.388 -0.869 -0.972 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.978 -2.145 -0.985 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.710 -3.048 -2.017 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.147 -2.684 -3.051 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.498 -3.803 -4.309 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.731 -1.421 -3.066 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.461 -0.517 -2.035 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.232 0.163 0.480 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.394 -0.058 1.858 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.528 -0.715 2.339 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.702 -0.983 4.030 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.516 -1.156 1.463 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.370 -0.937 0.094 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.238 -0.281 -0.394 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.566 0.304 1.406 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 1.077 0.266 2.849 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.910 1.536 3.650 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.017 0.580 3.990 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.033 -1.103 0.954 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 3.286 -1.519 1.632 0.00 0.00 -0.188 NA ATOM 29 H LIG 1 3.249 -1.444 2.650 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 3.837 -3.067 1.228 0.00 0.00 +0.065 S ATOM 31 O LIG 1 2.725 -3.973 1.426 0.00 0.00 -0.153 OA ATOM 32 O LIG 1 5.102 -3.266 1.894 0.00 0.00 -0.153 OA BRANCH 30 33 ATOM 33 C LIG 1 4.167 -3.122 -0.514 0.00 0.00 +0.144 A ATOM 34 S LIG 1 5.232 -1.927 -1.124 0.00 0.00 -0.057 S ATOM 35 C LIG 1 5.050 -2.505 -2.703 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 5.872 -1.729 -3.995 0.00 0.00 -0.076 Cl ATOM 37 C LIG 1 4.217 -3.589 -2.800 0.00 0.00 +0.030 A ATOM 38 C LIG 1 3.702 -3.951 -1.521 0.00 0.00 +0.038 A ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 39 ATOM 39 C LIG 1 -0.610 3.130 -1.653 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -1.813 3.781 -2.273 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -2.887 3.243 -2.481 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -1.614 5.074 -2.580 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -2.464 5.374 -2.967 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11