REMARK Name = BDB009545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.682 -0.200 -0.947 0.00 0.00 -0.280 N ATOM 2 C LIG 1 -0.491 0.287 -0.190 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.438 -0.890 0.175 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.905 -1.617 -1.089 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.765 -1.907 -2.075 0.00 0.00 +0.086 C ATOM 6 C LIG 1 0.618 -1.367 -1.701 0.00 0.00 +0.220 C ATOM 7 O LIG 1 1.634 -1.908 -2.141 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.180 1.470 -0.875 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.777 2.468 -0.081 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.425 3.562 -0.661 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.477 3.679 -2.045 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -3.274 5.024 -2.763 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.882 2.714 -2.852 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.236 1.619 -2.271 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.550 -0.518 1.150 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -2.258 -0.485 2.525 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -3.236 -0.131 3.456 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -2.844 -0.097 5.131 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.520 0.200 3.038 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.825 0.178 1.679 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.849 -0.177 0.743 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 2.054 0.324 -0.639 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C LIG 1 2.719 -0.461 0.511 0.00 0.00 +0.328 C ATOM 24 O LIG 1 3.930 -0.501 0.697 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 1.806 -1.054 1.336 0.00 0.00 -0.464 OA BRANCH 25 27 ATOM 26 C LIG 1 1.288 -2.448 3.214 0.00 0.00 +0.048 C ATOM 27 C LIG 1 2.395 -1.872 2.355 0.00 0.00 +0.229 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 28 ATOM 28 C LIG 1 2.071 1.851 -0.403 0.00 0.00 +0.037 C BRANCH 28 29 ATOM 29 C LIG 1 3.417 2.613 -0.450 0.00 0.00 -0.015 C ATOM 30 C LIG 1 4.112 2.697 0.909 0.00 0.00 +0.007 C ATOM 31 C LIG 1 4.375 2.124 -1.533 0.00 0.00 +0.007 C ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 C LIG 1 -0.681 -3.398 -2.447 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 -0.171 -4.258 -1.321 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -0.064 -3.949 -0.146 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 0.134 -5.502 -1.736 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 0.472 -5.951 -0.933 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 11