REMARK Name = BDB031447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.312 -0.043 0.445 0.00 0.00 +0.192 C ATOM 2 N LIG 1 0.532 0.914 1.163 0.00 0.00 -0.256 N ATOM 3 C LIG 1 1.823 0.967 0.684 0.00 0.00 +0.250 C ATOM 4 O LIG 1 2.783 1.567 1.128 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 1.865 0.130 -0.514 0.00 0.00 +0.045 A ATOM 6 C LIG 1 2.921 -0.056 -1.391 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.718 -0.857 -2.528 0.00 0.00 -0.016 A ATOM 8 C LIG 1 1.434 -1.423 -2.727 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.381 -1.218 -1.824 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.613 -0.446 -0.694 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -1.629 0.597 -0.022 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.849 0.334 0.630 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.036 0.955 0.227 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.020 1.860 -0.830 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -5.476 2.637 -1.312 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.830 2.149 -1.487 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.645 1.526 -1.083 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 7 18 ATOM 18 C LIG 1 3.852 -1.091 -3.525 0.00 0.00 +0.085 C ATOM 19 C LIG 1 4.293 0.227 -4.172 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.040 -1.790 -2.852 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 3.402 -1.950 -4.581 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 4.147 -2.081 -5.192 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 7 18 BRANCH 1 23 ATOM 23 O LIG 1 -0.527 -1.095 1.399 0.00 0.00 -0.345 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.820 -2.394 0.900 0.00 0.00 +0.197 C BRANCH 24 26 ATOM 25 C LIG 1 -2.351 -2.887 2.875 0.00 0.00 +0.043 C ATOM 26 C LIG 1 -1.149 -3.364 2.057 0.00 0.00 +0.084 C ATOM 27 C LIG 1 0.063 -3.541 2.976 0.00 0.00 +0.043 C BRANCH 26 28 ATOM 28 O LIG 1 -1.458 -4.651 1.509 0.00 0.00 -0.387 OA ATOM 29 H LIG 1 -2.311 -4.591 1.046 0.00 0.00 +0.210 HD ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 2 30 ATOM 30 C LIG 1 0.120 1.605 2.373 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 -0.750 2.821 2.119 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -0.358 3.699 1.157 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -1.151 4.772 0.928 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -2.324 5.024 1.618 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -3.285 6.399 1.259 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -2.706 4.134 2.613 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -1.907 3.021 2.875 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9