REMARK Name = BDB032081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.799 -1.155 -2.428 0.00 0.00 +0.077 C ENDROOT BRANCH 1 7 ATOM 2 N LIG 1 -0.710 -2.377 -0.858 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -2.067 -2.504 -0.683 0.00 0.00 +0.347 A ATOM 4 O LIG 1 -2.645 -3.095 0.216 0.00 0.00 -0.245 OA ATOM 5 N LIG 1 -2.639 -1.796 -1.739 0.00 0.00 -0.209 N ATOM 6 N LIG 1 -1.661 -1.196 -2.499 0.00 0.00 -0.153 NA ATOM 7 C LIG 1 -0.553 -1.569 -1.925 0.00 0.00 +0.134 A BRANCH 2 9 ATOM 8 C LIG 1 0.545 -1.928 1.210 0.00 0.00 +0.027 C ATOM 9 C LIG 1 0.277 -2.898 0.069 0.00 0.00 +0.125 C ENDBRANCH 2 9 BRANCH 5 10 ATOM 10 C LIG 1 -4.045 -1.514 -1.895 0.00 0.00 +0.184 C BRANCH 10 11 ATOM 11 C LIG 1 -4.461 -0.266 -1.156 0.00 0.00 -0.026 A ATOM 12 C LIG 1 -4.353 0.990 -1.761 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -4.721 2.152 -1.071 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -5.199 2.098 0.248 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -5.287 0.827 0.848 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -4.920 -0.335 0.161 0.00 0.00 +0.006 A BRANCH 14 17 ATOM 17 C LIG 1 -5.609 3.354 1.036 0.00 0.00 -0.013 C ATOM 18 C LIG 1 -4.730 3.484 2.299 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -7.090 3.242 1.458 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -5.460 4.669 0.238 0.00 0.00 +0.015 C ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 7 BRANCH 1 21 ATOM 21 C LIG 1 1.388 -2.236 -3.336 0.00 0.00 +0.012 C BRANCH 21 22 ATOM 22 C LIG 1 2.893 -2.067 -3.564 0.00 0.00 +0.035 C BRANCH 22 23 ATOM 23 C LIG 1 3.708 -2.468 -2.357 0.00 0.00 -0.047 A ATOM 24 C LIG 1 4.181 -1.498 -1.460 0.00 0.00 +0.012 A ATOM 25 C LIG 1 4.895 -1.854 -0.302 0.00 0.00 -0.018 A ATOM 26 C LIG 1 5.144 -3.215 -0.070 0.00 0.00 +0.008 A ATOM 27 C LIG 1 4.688 -4.189 -0.960 0.00 0.00 +0.001 A ATOM 28 C LIG 1 3.970 -3.818 -2.095 0.00 0.00 +0.003 A BRANCH 25 29 ATOM 29 C LIG 1 5.351 -0.825 0.644 0.00 0.00 -0.018 A ATOM 30 C LIG 1 4.437 0.074 1.220 0.00 0.00 +0.012 A ATOM 31 C LIG 1 4.853 1.078 2.110 0.00 0.00 -0.036 A ATOM 32 C LIG 1 6.211 1.173 2.434 0.00 0.00 +0.004 A ATOM 33 C LIG 1 7.132 0.284 1.878 0.00 0.00 +0.001 A ATOM 34 C LIG 1 6.704 -0.706 0.991 0.00 0.00 +0.008 A BRANCH 31 35 ATOM 35 C LIG 1 3.846 2.026 2.720 0.00 0.00 +0.155 C BRANCH 35 36 ATOM 36 C LIG 1 3.164 2.940 1.730 0.00 0.00 +0.309 C ATOM 37 O LIG 1 3.214 2.914 0.512 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 2.395 3.861 2.351 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 2.001 4.373 1.613 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 12