REMARK Name = BDB031473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.418 -0.412 1.657 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -1.624 1.019 1.898 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -0.690 1.818 1.280 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.590 3.030 1.325 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.178 0.937 0.499 0.00 0.00 +0.045 A ATOM 6 C LIG 1 1.220 1.286 -0.345 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.877 0.268 -1.057 0.00 0.00 -0.014 A ATOM 8 C LIG 1 1.435 -1.068 -0.884 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.373 -1.393 -0.027 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.247 -0.375 0.684 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.687 -1.055 1.075 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.536 -1.846 1.872 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.716 -2.390 1.355 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -5.075 -2.139 0.036 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -6.536 -2.791 -0.594 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -4.264 -1.349 -0.773 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -3.084 -0.807 -0.257 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -0.394 -2.197 2.959 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -1.049 -0.941 2.937 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 3.041 0.587 -1.999 0.00 0.00 +0.101 C ATOM 21 C LIG 1 2.728 0.120 -3.428 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 3.230 2.011 -2.077 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 4.184 2.131 -2.259 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 4.365 -0.030 -1.454 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 N LIG 1 5.541 0.436 -2.219 0.00 0.00 -0.310 NA ATOM 26 H LIG 1 5.483 0.081 -3.174 0.00 0.00 +0.122 HD BRANCH 25 27 ATOM 27 C LIG 1 6.801 0.021 -1.593 0.00 0.00 +0.054 C ATOM 28 C LIG 1 7.393 -1.323 -1.909 0.00 0.00 +0.020 C ATOM 29 C LIG 1 8.037 -0.075 -2.442 0.00 0.00 +0.020 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 30 ATOM 30 C LIG 1 -2.617 1.538 2.827 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 -3.972 1.769 2.191 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -5.019 1.049 2.673 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -6.221 1.220 2.069 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -6.438 2.088 1.012 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -7.990 2.239 0.297 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -5.366 2.836 0.544 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -4.116 2.679 1.141 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9