REMARK Name = BDB056634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.216 -0.251 -0.897 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.018 0.376 -0.316 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.847 -0.656 0.523 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.912 -2.069 -0.079 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.245 -2.248 -1.450 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.125 -1.716 -2.594 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.112 -1.538 -1.451 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.067 -2.087 -2.015 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.859 1.644 0.530 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.194 1.649 1.766 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.109 2.813 2.535 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.710 3.985 2.089 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.609 5.417 3.036 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.402 4.001 0.882 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.482 2.838 0.112 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.243 -0.161 0.903 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.555 0.054 2.257 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.816 0.522 2.630 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.172 0.784 4.293 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.787 0.778 1.667 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.494 0.566 0.321 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.232 0.100 -0.059 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.452 0.499 -1.317 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 2.529 2.697 -2.127 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.414 2.041 -1.314 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.773 -0.089 -0.763 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 S LIG 1 2.928 -0.100 1.004 0.00 0.00 -0.027 S ATOM 28 O LIG 1 1.896 -0.974 1.536 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 3.049 1.269 1.463 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 4.506 -0.923 1.303 0.00 0.00 +0.124 C ATOM 31 C LIG 1 4.699 -1.146 2.802 0.00 0.00 +0.031 C ATOM 32 C LIG 1 5.683 -0.142 0.729 0.00 0.00 +0.031 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.009 -3.778 -1.640 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -0.801 -4.247 -3.064 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -1.645 -4.872 -3.690 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 0.395 -3.923 -3.594 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 0.938 -3.347 -3.002 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10