REMARK Name = BDB054093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.826 -0.413 -0.486 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.030 0.327 -1.334 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.914 1.312 -1.127 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.801 -1.644 -0.444 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.030 -0.294 -2.128 0.00 0.00 +0.087 C ATOM 6 C LIG 1 1.337 -0.365 -1.308 0.00 0.00 +0.106 C ATOM 7 N LIG 1 1.841 0.977 -0.942 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 1.770 1.948 -2.048 0.00 0.00 +0.084 C ATOM 9 C LIG 1 1.514 1.329 -3.420 0.00 0.00 +0.017 C ATOM 10 C LIG 1 0.244 0.479 -3.436 0.00 0.00 +0.025 C BRANCH 7 11 ATOM 11 C LIG 1 3.197 0.924 -0.362 0.00 0.00 +0.089 C BRANCH 11 12 ATOM 12 C LIG 1 3.296 0.115 0.945 0.00 0.00 +0.052 C BRANCH 12 13 ATOM 13 C LIG 1 4.668 0.184 1.545 0.00 0.00 -0.021 A ATOM 14 C LIG 1 5.806 -0.604 1.175 0.00 0.00 +0.003 A ATOM 15 C LIG 1 6.871 -0.209 1.984 0.00 0.00 +0.047 A ATOM 16 C LIG 1 8.147 -0.776 1.889 0.00 0.00 +0.026 A ATOM 17 C LIG 1 8.342 -1.774 0.928 0.00 0.00 +0.002 A ATOM 18 C LIG 1 7.299 -2.190 0.103 0.00 0.00 +0.001 A ATOM 19 N LIG 1 6.400 0.779 2.817 0.00 0.00 -0.360 N ATOM 20 H LIG 1 6.957 1.251 3.516 0.00 0.00 +0.165 HD ATOM 21 C LIG 1 6.028 -1.616 0.218 0.00 0.00 +0.010 A ATOM 22 C LIG 1 5.079 1.029 2.557 0.00 0.00 +0.087 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 1 23 ATOM 23 C LIG 1 -2.767 0.419 0.421 0.00 0.00 +0.164 C BRANCH 23 25 ATOM 24 C LIG 1 -5.036 -0.148 -0.387 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -4.002 -0.363 0.512 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -3.872 -1.322 0.814 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -5.040 0.805 -1.160 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -6.116 -1.257 -0.354 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -5.829 -2.286 -1.447 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -7.915 -0.058 -1.569 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -7.501 -0.733 -0.344 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -8.136 -1.513 -0.178 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 23 25 BRANCH 23 33 ATOM 33 C LIG 1 -2.166 0.732 1.827 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -3.192 1.547 2.645 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -0.891 1.586 1.696 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -1.817 -0.543 2.617 0.00 0.00 +0.013 C ENDBRANCH 23 33 ENDBRANCH 1 23 TORSDOF 9