REMARK Name = BDB037754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.195 -0.750 -1.702 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.473 0.323 -0.833 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.942 0.457 0.438 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.775 1.410 1.083 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.732 1.851 0.246 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.103 -0.489 0.923 0.00 0.00 +0.084 C ATOM 7 C LIG 1 0.857 -1.099 -0.281 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.369 1.377 -0.977 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -0.169 -1.639 -1.300 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -0.023 -2.762 -1.789 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.987 0.191 1.948 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.703 1.373 1.684 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.522 1.948 2.660 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.633 1.345 3.906 0.00 0.00 +0.123 A ATOM 15 F LIG 1 3.415 1.897 4.843 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.946 0.174 4.194 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.127 -0.402 3.220 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 4 18 ATOM 18 C LIG 1 -1.795 1.802 2.497 0.00 0.00 +0.268 C ATOM 19 N LIG 1 -2.737 1.152 3.263 0.00 0.00 -0.280 N ATOM 20 C LIG 1 -3.955 0.449 2.866 0.00 0.00 +0.181 C ATOM 21 C LIG 1 -4.393 0.577 4.337 0.00 0.00 +0.057 C ATOM 22 C LIG 1 -3.233 1.553 4.566 0.00 0.00 +0.112 C ATOM 23 O LIG 1 -1.032 2.644 2.959 0.00 0.00 -0.268 OA BRANCH 20 24 ATOM 24 C LIG 1 -3.678 -0.893 2.393 0.00 0.00 +0.085 C ATOM 25 N LIG 1 -3.400 -1.950 1.998 0.00 0.00 -0.195 NA ENDBRANCH 20 24 ENDBRANCH 4 18 BRANCH 8 26 ATOM 26 C LIG 1 -2.842 2.027 -2.148 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -4.010 2.802 -2.085 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -4.477 3.458 -3.225 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -3.775 3.361 -4.425 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.595 2.619 -4.484 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -2.123 1.960 -3.346 0.00 0.00 +0.028 A ENDBRANCH 8 26 BRANCH 7 32 ATOM 32 N LIG 1 1.716 -0.159 -1.024 0.00 0.00 -0.299 N ATOM 33 H LIG 1 1.281 0.666 -1.419 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 3.030 -0.285 -1.383 0.00 0.00 +0.245 C ATOM 35 O LIG 1 3.597 0.615 -1.994 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 3.780 -1.495 -1.004 0.00 0.00 +0.037 A ATOM 37 C LIG 1 4.834 -1.377 -0.093 0.00 0.00 +0.025 A ATOM 38 C LIG 1 5.579 -2.511 0.270 0.00 0.00 +0.056 A ATOM 39 C LIG 1 5.255 -3.751 -0.310 0.00 0.00 +0.012 A ATOM 40 C LIG 1 4.208 -3.857 -1.231 0.00 0.00 +0.001 A ATOM 41 C LIG 1 3.472 -2.728 -1.586 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 6.721 -2.385 1.247 0.00 0.00 +0.417 C ATOM 43 F LIG 1 7.840 -1.861 0.677 0.00 0.00 -0.166 F ATOM 44 F LIG 1 7.101 -3.578 1.786 0.00 0.00 -0.166 F ATOM 45 F LIG 1 6.423 -1.579 2.303 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 7 32 BRANCH 1 47 ATOM 46 C LIG 1 -1.587 -1.473 -4.072 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -2.166 -1.265 -2.678 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 8