REMARK Name = BDB010641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.075 1.432 0.715 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.213 0.929 0.795 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.058 1.868 0.243 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -0.198 2.840 -0.246 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.591 3.931 -0.921 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -1.917 3.997 -1.083 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -2.838 3.120 -0.631 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -2.425 2.035 0.061 0.00 0.00 +0.101 A ATOM 9 N LIG 1 1.100 2.564 0.054 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.974 1.055 0.540 0.00 0.00 +0.040 C ATOM 11 C LIG 1 4.657 1.142 1.305 0.00 0.00 +0.140 C ATOM 12 C LIG 1 3.398 0.831 0.424 0.00 0.00 +0.135 C ATOM 13 N LIG 1 2.141 0.771 1.248 0.00 0.00 -0.289 N ATOM 14 C LIG 1 2.382 1.062 2.677 0.00 0.00 +0.136 C ATOM 15 C LIG 1 3.533 0.196 3.203 0.00 0.00 +0.179 C ATOM 16 O LIG 1 4.768 0.330 2.486 0.00 0.00 -0.373 OA BRANCH 12 17 ATOM 17 C LIG 1 3.464 -0.438 -0.423 0.00 0.00 -0.025 A ATOM 18 C LIG 1 3.905 -1.669 0.085 0.00 0.00 +0.005 A ATOM 19 C LIG 1 3.920 -2.812 -0.719 0.00 0.00 +0.000 A ATOM 20 C LIG 1 3.485 -2.744 -2.040 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.034 -1.534 -2.560 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.020 -0.392 -1.757 0.00 0.00 +0.005 A ENDBRANCH 12 17 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 C LIG 1 -2.439 5.159 -1.832 0.00 0.00 +0.287 A ATOM 24 O LIG 1 -1.509 6.044 -2.278 0.00 0.00 -0.385 OA ATOM 25 C LIG 1 -2.239 6.994 -2.918 0.00 0.00 +0.436 A ATOM 26 O LIG 1 -1.798 7.984 -3.473 0.00 0.00 -0.221 OA ATOM 27 N LIG 1 -3.547 6.612 -2.810 0.00 0.00 -0.208 N ATOM 28 H LIG 1 -4.339 7.115 -3.188 0.00 0.00 +0.195 HD ATOM 29 N LIG 1 -3.675 5.449 -2.122 0.00 0.00 -0.127 NA ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -3.471 1.162 0.574 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -4.199 0.333 -0.293 0.00 0.00 +0.030 A ATOM 32 C LIG 1 -5.191 -0.512 0.203 0.00 0.00 +0.042 A ATOM 33 CL LIG 1 -6.042 -1.550 -0.872 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -5.490 -0.530 1.563 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -4.797 0.309 2.434 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.797 1.152 1.942 0.00 0.00 +0.010 A ENDBRANCH 8 30 BRANCH 2 37 ATOM 37 C LIG 1 -0.562 -0.385 1.307 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -0.172 -1.568 0.398 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -0.749 -1.426 -1.024 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -0.877 -2.779 -1.712 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.888 -3.679 -0.980 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -1.613 -5.148 -1.304 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -1.905 -3.431 0.540 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -0.567 -2.909 1.054 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 6