REMARK Name = BDB020080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.097 -0.671 1.035 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.155 0.356 0.086 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -1.388 0.833 -0.390 0.00 0.00 +0.002 A ATOM 4 C LIG 1 -2.563 0.282 0.150 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -2.531 -0.764 1.088 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.284 -1.220 1.537 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.432 1.897 -1.408 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -2.128 1.793 -2.628 0.00 0.00 -0.022 A ATOM 9 C LIG 1 -2.895 0.567 -3.035 0.00 0.00 +0.046 C ATOM 10 C LIG 1 -2.109 2.899 -3.491 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -1.394 4.032 -3.139 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -1.362 5.093 -3.955 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -0.715 4.043 -1.940 0.00 0.00 +0.149 A ATOM 14 N LIG 1 -0.710 3.003 -1.074 0.00 0.00 -0.252 NA ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 2.278 -1.112 0.716 0.00 0.00 -0.304 N ATOM 16 H LIG 1 2.175 -0.753 -0.220 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 1.196 -1.191 1.562 0.00 0.00 +0.245 C ATOM 18 O LIG 1 1.241 -1.688 2.682 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 3.617 -1.468 1.144 0.00 0.00 +0.107 C BRANCH 19 26 ATOM 20 C LIG 1 4.734 3.500 1.240 0.00 0.00 +0.047 C ATOM 21 C LIG 1 4.925 2.109 1.762 0.00 0.00 -0.015 A ATOM 22 C LIG 1 5.779 1.873 2.839 0.00 0.00 +0.126 A ATOM 23 F LIG 1 6.456 2.890 3.391 0.00 0.00 -0.205 F ATOM 24 C LIG 1 5.946 0.595 3.360 0.00 0.00 +0.039 A ATOM 25 C LIG 1 5.243 -0.474 2.805 0.00 0.00 +0.008 A ATOM 26 C LIG 1 4.363 -0.274 1.726 0.00 0.00 -0.027 A ATOM 27 C LIG 1 4.213 1.030 1.217 0.00 0.00 +0.011 A ENDBRANCH 19 26 BRANCH 19 28 ATOM 28 C LIG 1 4.311 -2.139 -0.020 0.00 0.00 +0.014 C ATOM 29 C LIG 1 4.740 -1.398 -1.268 0.00 0.00 +0.006 C ATOM 30 C LIG 1 5.779 -1.988 -0.354 0.00 0.00 +0.006 C ENDBRANCH 19 28 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 31 ATOM 31 C LIG 1 -3.801 -1.366 1.654 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 -4.887 -1.400 0.693 0.00 0.00 -0.313 N ATOM 33 C LIG 1 -4.912 -2.161 -0.485 0.00 0.00 +0.204 A ATOM 34 N LIG 1 -4.006 -2.914 -0.997 0.00 0.00 -0.268 NA ATOM 35 H LIG 1 -3.177 -2.893 -0.402 0.00 0.00 +0.190 HD ATOM 36 N LIG 1 -6.181 -1.923 -1.018 0.00 0.00 -0.320 N ATOM 37 C LIG 1 -6.690 -2.616 -2.176 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -6.908 -1.104 -0.169 0.00 0.00 +0.106 A ATOM 39 C LIG 1 -6.122 -0.782 0.868 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 7