REMARK Name = BDB011124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.026 0.598 0.816 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.118 0.277 1.795 0.00 0.00 -0.249 N ATOM 3 C LIG 1 0.972 1.202 2.186 0.00 0.00 +0.104 C ATOM 4 C LIG 1 1.621 0.604 3.454 0.00 0.00 +0.063 C ATOM 5 C LIG 1 0.940 -0.720 3.555 0.00 0.00 -0.005 A ATOM 6 C LIG 1 1.171 -1.733 4.468 0.00 0.00 +0.008 A ATOM 7 C LIG 1 0.369 -2.867 4.390 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -0.620 -2.917 3.412 0.00 0.00 +0.113 A ATOM 9 N LIG 1 -0.855 -1.930 2.515 0.00 0.00 -0.240 NA ATOM 10 C LIG 1 -0.065 -0.858 2.608 0.00 0.00 +0.131 A ATOM 11 O LIG 1 -1.004 1.725 0.295 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.044 -0.451 0.306 0.00 0.00 +0.162 C BRANCH 12 14 ATOM 13 C LIG 1 -4.414 0.039 -0.334 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -3.068 0.298 -0.436 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.747 1.164 -0.856 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -4.853 -0.930 0.285 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -5.331 1.006 -1.132 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -5.043 2.480 -0.846 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -7.311 1.064 0.343 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -6.760 0.645 -0.942 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -6.803 -0.379 -0.971 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 12 14 BRANCH 12 22 ATOM 22 C LIG 1 -1.351 -1.513 -0.586 0.00 0.00 +0.012 C ATOM 23 C LIG 1 -0.806 -0.937 -1.899 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -2.284 -2.689 -0.882 0.00 0.00 +0.009 C ENDBRANCH 12 22 ENDBRANCH 1 12 BRANCH 3 25 ATOM 25 C LIG 1 2.004 1.405 1.048 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 2.562 0.122 0.603 0.00 0.00 -0.342 N ATOM 27 H LIG 1 1.844 -0.598 0.519 0.00 0.00 +0.146 HD BRANCH 26 28 ATOM 28 C LIG 1 3.411 0.093 -0.511 0.00 0.00 +0.028 A ATOM 29 C LIG 1 4.163 1.192 -0.946 0.00 0.00 +0.031 A ATOM 30 C LIG 1 5.058 1.097 -2.031 0.00 0.00 -0.016 A ATOM 31 C LIG 1 5.228 -0.143 -2.683 0.00 0.00 -0.018 A ATOM 32 C LIG 1 6.118 -0.239 -3.765 0.00 0.00 +0.008 A ATOM 33 C LIG 1 6.834 0.877 -4.200 0.00 0.00 +0.001 A ATOM 34 C LIG 1 6.670 2.100 -3.557 0.00 0.00 +0.001 A ATOM 35 C LIG 1 4.510 -1.254 -2.225 0.00 0.00 +0.010 A ATOM 36 C LIG 1 5.789 2.210 -2.480 0.00 0.00 +0.008 A ATOM 37 C LIG 1 3.628 -1.136 -1.146 0.00 0.00 +0.023 A ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 8