REMARK Name = BDB004484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.386 1.486 -1.198 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.958 1.234 -0.681 0.00 0.00 +0.192 C ATOM 3 C LIG 1 -1.284 2.537 0.018 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -0.206 3.413 -0.102 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -0.212 4.684 0.441 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -1.357 5.080 1.134 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.455 4.209 1.263 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.426 2.927 0.703 0.00 0.00 +0.009 A ATOM 9 C LIG 1 0.845 2.751 -0.883 0.00 0.00 +0.250 C ATOM 10 O LIG 1 1.900 3.269 -1.192 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.963 0.961 -1.818 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.818 -0.157 -1.786 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.733 -0.397 -2.816 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.809 0.481 -3.893 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -4.934 0.185 -5.160 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.980 1.597 -3.950 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.066 1.837 -2.920 0.00 0.00 +0.010 A ENDBRANCH 2 11 BRANCH 1 18 ATOM 18 C LIG 1 1.108 0.574 -2.067 0.00 0.00 +0.146 C BRANCH 18 22 ATOM 19 C LIG 1 3.252 -2.500 0.090 0.00 0.00 +0.017 A ATOM 20 C LIG 1 3.675 -1.167 0.150 0.00 0.00 +0.011 A ATOM 21 C LIG 1 2.989 -0.175 -0.556 0.00 0.00 +0.006 A ATOM 22 C LIG 1 1.862 -0.499 -1.323 0.00 0.00 -0.030 A ATOM 23 C LIG 1 1.445 -1.835 -1.384 0.00 0.00 +0.006 A ATOM 24 C LIG 1 2.135 -2.831 -0.685 0.00 0.00 +0.011 A BRANCH 19 26 ATOM 25 C LIG 1 3.676 -4.979 0.675 0.00 0.00 +0.091 C ATOM 26 C LIG 1 4.005 -3.523 0.873 0.00 0.00 +0.160 C ATOM 27 O LIG 1 4.870 -3.170 1.672 0.00 0.00 -0.292 OA ENDBRANCH 19 26 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 2 28 ATOM 28 O LIG 1 -0.944 0.117 0.212 0.00 0.00 -0.347 OA BRANCH 28 29 ATOM 29 C LIG 1 -0.211 0.266 1.428 0.00 0.00 +0.172 C BRANCH 29 30 ATOM 30 C LIG 1 -0.244 -1.023 2.237 0.00 0.00 +0.017 C ATOM 31 C LIG 1 -1.597 -1.654 2.524 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -0.644 -2.338 1.588 0.00 0.00 +0.012 C BRANCH 30 33 ATOM 33 C LIG 1 0.798 -1.065 3.328 0.00 0.00 +0.165 C BRANCH 33 34 ATOM 34 O LIG 1 0.484 -0.086 4.308 0.00 0.00 -0.394 OA ATOM 35 H LIG 1 -0.366 -0.346 4.701 0.00 0.00 +0.209 HD ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9