REMARK Name = BDB005921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.637 0.474 -0.412 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.491 1.655 0.300 0.00 0.00 +0.097 A ATOM 3 C LIG 1 -1.424 1.532 1.328 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -1.568 2.533 2.289 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -0.761 3.644 2.127 0.00 0.00 +0.112 A ATOM 6 N LIG 1 0.127 3.791 1.119 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -2.127 0.367 1.230 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 0.307 2.798 0.213 0.00 0.00 +0.103 A ATOM 9 C LIG 1 -1.689 -0.231 0.149 0.00 0.00 +0.200 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 1.273 3.047 -0.845 0.00 0.00 +0.068 A ATOM 11 C LIG 1 2.719 2.700 -0.655 0.00 0.00 +0.258 A ATOM 12 O LIG 1 3.140 2.122 0.340 0.00 0.00 -0.267 OA ATOM 13 N LIG 1 3.559 3.040 -1.695 0.00 0.00 -0.327 N ATOM 14 H LIG 1 4.537 2.811 -1.560 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 3.144 3.667 -2.844 0.00 0.00 +0.106 A ATOM 16 C LIG 1 1.855 3.987 -3.012 0.00 0.00 +0.058 A ATOM 17 CL LIG 1 1.303 4.760 -4.445 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 0.898 3.683 -1.973 0.00 0.00 +0.037 A ENDBRANCH 8 10 BRANCH 9 19 ATOM 19 N LIG 1 -2.144 -1.407 -0.367 0.00 0.00 -0.293 N ATOM 20 C LIG 1 -2.815 -2.299 0.607 0.00 0.00 +0.105 C ATOM 21 C LIG 1 -3.496 -3.452 -0.144 0.00 0.00 +0.139 C ATOM 22 C LIG 1 -3.852 -4.413 0.978 0.00 0.00 +0.033 C ATOM 23 C LIG 1 -2.686 -4.287 1.967 0.00 0.00 +0.004 C ATOM 24 O LIG 1 -4.622 -3.019 -0.903 0.00 0.00 -0.373 OA ATOM 25 C LIG 1 -4.426 -1.687 -1.420 0.00 0.00 +0.179 C ATOM 26 C LIG 1 -1.877 -3.054 1.536 0.00 0.00 +0.025 C ATOM 27 C LIG 1 -2.943 -1.296 -1.628 0.00 0.00 +0.136 C ENDBRANCH 9 19 BRANCH 5 28 ATOM 28 C LIG 1 -0.840 4.783 3.069 0.00 0.00 +0.201 A ATOM 29 N LIG 1 -1.343 4.633 4.306 0.00 0.00 -0.270 N ATOM 30 H LIG 1 -1.653 3.806 4.784 0.00 0.00 +0.174 HD ATOM 31 C LIG 1 -1.242 5.825 4.911 0.00 0.00 +0.440 A ATOM 32 O LIG 1 -1.568 6.065 6.062 0.00 0.00 -0.221 OA ATOM 33 O LIG 1 -0.710 6.724 4.024 0.00 0.00 -0.295 OA ATOM 34 N LIG 1 -0.449 5.992 2.823 0.00 0.00 -0.053 NA ENDBRANCH 5 28 BRANCH 1 35 ATOM 35 C LIG 1 0.178 0.022 -1.528 0.00 0.00 +0.128 C BRANCH 35 40 ATOM 36 C LIG 1 4.231 -1.795 0.614 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.824 -2.311 -0.769 0.00 0.00 -0.014 C ATOM 38 C LIG 1 3.861 -1.193 -1.828 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.480 -0.705 -2.275 0.00 0.00 +0.005 C ATOM 40 C LIG 1 1.498 -0.643 -1.102 0.00 0.00 +0.009 C ATOM 41 C LIG 1 1.283 -2.047 -0.508 0.00 0.00 +0.005 C ATOM 42 C LIG 1 2.459 -3.004 -0.730 0.00 0.00 +0.003 C ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 5