REMARK Name = BDB009870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.226 0.032 -1.173 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.907 0.484 -0.302 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.468 -0.689 0.566 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.558 -2.033 -0.180 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.184 -2.008 -1.671 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.352 -1.504 -2.543 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.046 -1.137 -1.939 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.823 -1.447 -2.848 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.792 1.764 0.530 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.120 1.817 1.762 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.085 2.993 2.520 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.741 4.131 2.067 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.700 5.576 2.998 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.442 4.101 0.867 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.474 2.925 0.111 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.798 -0.384 1.257 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.887 -0.494 2.656 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.086 -0.217 3.314 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.171 -0.352 5.027 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.214 0.166 2.595 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.143 0.271 1.207 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.944 -0.004 0.542 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.534 0.729 -1.425 0.00 0.00 +0.100 C BRANCH 23 25 ATOM 24 C LIG 1 0.839 3.023 -2.287 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.653 2.255 -1.249 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.763 -0.097 -0.915 0.00 0.00 +0.148 C ATOM 27 C LIG 1 4.060 0.304 -1.629 0.00 0.00 +0.033 C BRANCH 26 28 ATOM 28 S LIG 1 2.957 -0.070 0.864 0.00 0.00 -0.027 S ATOM 29 O LIG 1 3.281 1.282 1.276 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 1.834 -0.773 1.455 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 4.400 -1.081 1.172 0.00 0.00 +0.163 C ATOM 32 C LIG 1 4.619 -1.302 2.656 0.00 0.00 +0.028 C ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -0.889 -3.463 -2.147 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 0.376 -4.082 -1.593 0.00 0.00 +0.306 C ATOM 35 O LIG 1 1.153 -3.615 -0.779 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 0.580 -5.316 -2.098 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 1.417 -5.609 -1.681 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10