REMARK Name = BDB037602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.311 -1.808 0.346 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.172 -0.727 0.068 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.720 0.557 -0.201 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.864 1.385 -0.318 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.967 0.646 -0.146 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.735 0.902 -0.278 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.457 -0.379 -0.749 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.548 -0.633 0.006 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.077 -1.553 0.189 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.949 -2.227 0.747 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.615 -1.625 -0.068 0.00 0.00 +0.114 C ATOM 12 C LIG 1 -3.371 -2.777 -1.039 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -4.601 -3.678 -1.127 0.00 0.00 +0.162 C ATOM 14 O LIG 1 -5.408 -3.670 0.051 0.00 0.00 -0.380 OA ATOM 15 C LIG 1 -4.665 -3.495 1.250 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -4.125 -2.074 1.307 0.00 0.00 +0.055 C ENDBRANCH 8 11 BRANCH 7 17 ATOM 17 N LIG 1 2.914 -0.235 -0.812 0.00 0.00 -0.299 N ATOM 18 H LIG 1 3.371 -0.178 0.090 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 3.628 -0.856 -1.817 0.00 0.00 +0.245 C ATOM 20 O LIG 1 3.107 -1.387 -2.790 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 5.109 -0.880 -1.651 0.00 0.00 +0.037 A ATOM 22 C LIG 1 5.790 0.101 -0.917 0.00 0.00 +0.025 A ATOM 23 C LIG 1 7.190 0.053 -0.790 0.00 0.00 +0.056 A ATOM 24 C LIG 1 7.894 -0.995 -1.403 0.00 0.00 +0.012 A ATOM 25 C LIG 1 7.220 -1.964 -2.147 0.00 0.00 +0.001 A ATOM 26 C LIG 1 5.832 -1.903 -2.275 0.00 0.00 +0.013 A BRANCH 23 27 ATOM 27 C LIG 1 7.920 1.097 0.020 0.00 0.00 +0.417 C ATOM 28 F LIG 1 9.194 1.316 -0.408 0.00 0.00 -0.166 F ATOM 29 F LIG 1 7.305 2.312 -0.001 0.00 0.00 -0.166 F ATOM 30 F LIG 1 8.019 0.751 1.333 0.00 0.00 -0.166 F ENDBRANCH 23 27 ENDBRANCH 19 21 ENDBRANCH 7 17 BRANCH 4 31 ATOM 31 C LIG 1 -1.887 2.832 -0.625 0.00 0.00 +0.268 C ATOM 32 N LIG 1 -2.930 3.640 -0.119 0.00 0.00 -0.280 N ATOM 33 O LIG 1 -0.983 3.330 -1.300 0.00 0.00 -0.268 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.849 3.201 0.911 0.00 0.00 +0.078 C ATOM 35 C LIG 1 -5.142 3.907 1.246 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -5.178 2.589 0.544 0.00 0.00 +0.024 C ENDBRANCH 32 34 BRANCH 32 37 ATOM 37 C LIG 1 -2.765 5.081 -0.317 0.00 0.00 +0.227 C BRANCH 37 38 ATOM 38 C LIG 1 -1.962 5.702 0.753 0.00 0.00 +0.082 C ATOM 39 N LIG 1 -1.344 6.187 1.607 0.00 0.00 -0.195 NA ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 4 31 BRANCH 6 40 ATOM 40 C LIG 1 1.277 1.419 1.048 0.00 0.00 -0.001 C ATOM 41 C LIG 1 2.496 2.310 1.094 0.00 0.00 +0.004 C ATOM 42 C LIG 1 1.144 2.878 1.415 0.00 0.00 +0.004 C ENDBRANCH 6 40 BRANCH 1 44 ATOM 43 C LIG 1 -0.227 -4.304 0.485 0.00 0.00 +0.025 C ATOM 44 C LIG 1 -0.642 -2.988 1.138 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 10