REMARK Name = BDB037780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.258 2.261 -0.520 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.710 1.251 -0.398 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.428 -0.101 -0.475 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.649 -0.792 -0.263 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.645 0.095 -0.111 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.950 -0.622 -0.721 0.00 0.00 +0.051 C ATOM 7 C LIG 1 1.182 -0.870 -2.217 0.00 0.00 +0.015 C ATOM 8 C LIG 1 1.936 0.404 -0.132 0.00 0.00 +0.167 C ATOM 9 N LIG 1 -2.074 1.318 -0.208 0.00 0.00 -0.246 N ATOM 10 C LIG 1 1.605 1.844 -0.602 0.00 0.00 +0.242 C ATOM 11 O LIG 1 2.520 2.602 -0.950 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -1.851 -2.258 -0.233 0.00 0.00 +0.268 C ATOM 13 N LIG 1 -2.979 -2.779 0.396 0.00 0.00 -0.277 N ATOM 14 C LIG 1 -3.174 -4.201 0.515 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -4.492 -4.452 1.190 0.00 0.00 +0.014 C ATOM 16 C LIG 1 -5.124 -3.113 1.458 0.00 0.00 +0.043 C ATOM 17 C LIG 1 -4.259 -4.931 -0.217 0.00 0.00 +0.028 C ATOM 18 C LIG 1 -4.027 -2.055 1.155 0.00 0.00 +0.180 C ATOM 19 O LIG 1 -1.018 -3.010 -0.746 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -3.505 -1.489 2.417 0.00 0.00 +0.085 C ATOM 21 N LIG 1 -3.109 -1.046 3.416 0.00 0.00 -0.195 NA ENDBRANCH 18 20 ENDBRANCH 4 12 BRANCH 9 22 ATOM 22 C LIG 1 -2.947 2.470 -0.006 0.00 0.00 +0.114 C ATOM 23 C LIG 1 -2.982 2.884 1.468 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -3.906 4.077 1.656 0.00 0.00 +0.162 C ATOM 25 O LIG 1 -5.210 3.795 1.154 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -5.215 3.502 -0.241 0.00 0.00 +0.162 C ATOM 27 C LIG 1 -4.382 2.262 -0.524 0.00 0.00 +0.055 C ENDBRANCH 9 22 BRANCH 8 28 ATOM 28 N LIG 1 3.341 0.127 -0.434 0.00 0.00 -0.299 N ATOM 29 H LIG 1 3.863 0.912 -0.812 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 4.017 -0.899 0.183 0.00 0.00 +0.245 C ATOM 31 O LIG 1 3.475 -1.692 0.945 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 5.479 -0.995 -0.086 0.00 0.00 +0.037 A ATOM 33 C LIG 1 6.285 -1.661 0.848 0.00 0.00 +0.025 A ATOM 34 C LIG 1 7.668 -1.788 0.643 0.00 0.00 +0.056 A ATOM 35 C LIG 1 8.235 -1.230 -0.512 0.00 0.00 +0.012 A ATOM 36 C LIG 1 7.435 -0.580 -1.453 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.059 -0.465 -1.245 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 8.530 -2.481 1.671 0.00 0.00 +0.417 C ATOM 39 F LIG 1 7.919 -3.552 2.246 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.880 -1.652 2.693 0.00 0.00 -0.166 F ATOM 41 F LIG 1 9.700 -2.953 1.157 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 8 28 BRANCH 1 43 ATOM 42 C LIG 1 -0.323 3.981 -2.199 0.00 0.00 +0.025 C ATOM 43 C LIG 1 0.013 3.680 -0.746 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 7