REMARK Name = BDB010218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.268 -0.156 -1.432 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.007 -0.531 -1.003 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -0.865 0.494 -1.312 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.063 1.429 -1.947 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.510 2.589 -2.450 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.827 2.732 -2.297 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.695 1.882 -1.696 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -2.230 0.733 -1.164 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.234 1.020 -2.013 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.441 3.967 -2.834 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.770 4.129 -2.729 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.427 3.486 -2.320 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.064 5.311 -3.284 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.178 5.801 -3.375 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.900 5.881 -3.734 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.849 4.959 -3.416 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 N LIG 1 2.352 -0.971 -1.317 0.00 0.00 -0.304 N ATOM 18 C LIG 1 3.293 -0.906 -2.441 0.00 0.00 +0.132 C BRANCH 17 19 ATOM 19 C LIG 1 2.987 -1.116 0.012 0.00 0.00 +0.112 C BRANCH 19 21 ATOM 20 C LIG 1 3.611 -0.090 2.221 0.00 0.00 +0.010 C ATOM 21 C LIG 1 3.334 0.201 0.741 0.00 0.00 +0.017 C BRANCH 21 22 ATOM 22 C LIG 1 4.467 1.018 0.080 0.00 0.00 +0.089 C BRANCH 22 23 ATOM 23 N LIG 1 5.702 0.292 -0.248 0.00 0.00 -0.302 NA ATOM 24 C LIG 1 6.574 0.018 0.897 0.00 0.00 +0.084 C ATOM 25 C LIG 1 7.970 -0.148 0.301 0.00 0.00 +0.017 C ATOM 26 C LIG 1 7.849 0.318 -1.141 0.00 0.00 +0.017 C ATOM 27 C LIG 1 6.535 1.070 -1.175 0.00 0.00 +0.084 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 8 28 ATOM 28 N LIG 1 -3.096 -0.140 -0.525 0.00 0.00 -0.324 N ATOM 29 H LIG 1 -2.655 -0.671 0.215 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.438 0.324 -0.164 0.00 0.00 +0.072 C ATOM 31 C LIG 1 -4.364 1.185 1.101 0.00 0.00 +0.028 C BRANCH 30 32 ATOM 32 C LIG 1 -5.321 -0.907 0.114 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -5.617 -1.829 -1.104 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -6.941 -1.066 -1.294 0.00 0.00 +0.001 C ATOM 35 C LIG 1 -6.856 -0.669 0.191 0.00 0.00 +0.005 C ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 8 28 BRANCH 2 36 ATOM 36 C LIG 1 -0.356 -1.857 -0.522 0.00 0.00 +0.160 C BRANCH 36 37 ATOM 37 C LIG 1 -0.731 -1.918 0.945 0.00 0.00 -0.028 A ATOM 38 C LIG 1 -1.489 -3.014 1.389 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -1.877 -3.125 2.727 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -1.502 -2.150 3.660 0.00 0.00 +0.055 A ATOM 41 C LIG 1 -0.740 -1.059 3.223 0.00 0.00 +0.013 A ATOM 42 C LIG 1 -0.352 -0.949 1.884 0.00 0.00 +0.006 A BRANCH 40 43 ATOM 43 C LIG 1 -1.940 -2.252 5.101 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -3.105 -1.585 5.331 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.155 -3.534 5.508 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -1.032 -1.732 5.972 0.00 0.00 -0.166 F ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 12