REMARK Name = BDB031972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.525 -0.831 -3.311 0.00 0.00 +0.053 C ATOM 2 C LIG 1 -0.226 -0.131 -2.220 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.806 1.196 -2.572 0.00 0.00 +0.259 A ATOM 4 O LIG 1 -0.620 1.649 -3.700 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 -1.518 1.859 -1.576 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -2.000 3.204 -1.884 0.00 0.00 +0.154 C ATOM 7 C LIG 1 -1.767 1.321 -0.303 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -1.210 0.120 -0.001 0.00 0.00 +0.118 A ATOM 9 C LIG 1 -0.396 -0.591 -0.971 0.00 0.00 +0.152 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.421 -0.413 1.385 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -1.783 -1.739 1.451 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -1.814 -2.282 0.596 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -1.307 0.322 2.364 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -1.957 -2.420 2.693 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -0.802 -3.138 3.334 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -1.941 -3.922 2.752 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 8 10 BRANCH 7 17 ATOM 17 N LIG 1 -2.534 2.043 0.618 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -2.199 1.884 1.583 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -3.959 1.961 0.675 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -4.620 2.467 1.809 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -3.895 2.949 2.831 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.008 2.475 1.915 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -6.768 1.984 0.860 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -8.841 1.984 0.991 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -6.145 1.497 -0.290 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.748 1.495 -0.385 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 7 17 BRANCH 9 27 ATOM 27 O LIG 1 0.130 -1.807 -0.563 0.00 0.00 -0.455 OA BRANCH 27 28 ATOM 28 C LIG 1 1.430 -1.849 -0.103 0.00 0.00 +0.129 A ATOM 29 C LIG 1 2.158 -0.737 0.334 0.00 0.00 +0.051 A ATOM 30 C LIG 1 3.482 -0.881 0.782 0.00 0.00 -0.022 A ATOM 31 C LIG 1 4.047 -2.163 0.820 0.00 0.00 +0.005 A ATOM 32 C LIG 1 3.317 -3.274 0.397 0.00 0.00 +0.004 A ATOM 33 C LIG 1 2.010 -3.116 -0.063 0.00 0.00 +0.046 A BRANCH 30 34 ATOM 34 C LIG 1 4.250 0.324 1.262 0.00 0.00 +0.220 C BRANCH 34 35 ATOM 35 S LIG 1 5.622 0.767 0.178 0.00 0.00 +0.035 S ATOM 36 O LIG 1 6.532 -0.356 0.076 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 6.114 2.049 0.645 0.00 0.00 -0.158 OA BRANCH 35 38 ATOM 38 N LIG 1 4.933 1.032 -1.336 0.00 0.00 -0.187 NA ATOM 39 C LIG 1 4.043 2.187 -1.511 0.00 0.00 +0.131 C ATOM 40 C LIG 1 4.626 -0.110 -2.207 0.00 0.00 +0.131 C ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 27 28 ENDBRANCH 9 27 TORSDOF 9