REMARK Name = BDB006619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.484 0.011 -0.798 0.00 0.00 -0.229 N ATOM 2 C LIG 1 -1.695 0.523 0.258 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.395 0.229 -0.108 0.00 0.00 +0.031 A ATOM 4 C LIG 1 1.034 0.368 0.278 0.00 0.00 +0.146 C ATOM 5 N LIG 1 1.734 -0.233 -0.896 0.00 0.00 -0.254 N ATOM 6 C LIG 1 0.825 -0.766 -1.849 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.038 -1.343 -2.903 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.481 -0.442 -1.317 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -1.723 -0.637 -1.730 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.160 -0.234 -1.021 0.00 0.00 +0.039 A ATOM 11 C LIG 1 3.960 0.465 -0.095 0.00 0.00 +0.037 A ATOM 12 C LIG 1 5.364 0.451 -0.220 0.00 0.00 +0.046 A ATOM 13 C LIG 1 5.935 -0.247 -1.265 0.00 0.00 +0.170 A ATOM 14 O LIG 1 7.289 -0.124 -1.197 0.00 0.00 -0.354 OA ATOM 15 N LIG 1 7.632 0.658 -0.105 0.00 0.00 -0.082 NA ATOM 16 C LIG 1 5.214 -0.956 -2.222 0.00 0.00 -0.003 A ATOM 17 C LIG 1 5.837 -1.715 -3.352 0.00 0.00 +0.048 C ATOM 18 C LIG 1 6.474 0.995 0.476 0.00 0.00 +0.088 A ATOM 19 C LIG 1 6.466 1.839 1.692 0.00 0.00 +0.070 C ATOM 20 C LIG 1 3.809 -0.925 -2.062 0.00 0.00 +0.030 A ENDBRANCH 5 10 BRANCH 4 21 ATOM 21 C LIG 1 1.234 -0.411 1.567 0.00 0.00 -0.022 A ATOM 22 C LIG 1 1.102 -1.812 1.630 0.00 0.00 +0.007 A ATOM 23 C LIG 1 1.315 -2.500 2.828 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.669 -1.798 3.977 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 1.930 -2.643 5.451 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 1.814 -0.414 3.938 0.00 0.00 +0.020 A ATOM 27 C LIG 1 1.599 0.275 2.741 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 31 ATOM 28 C LIG 1 -6.438 0.667 -1.684 0.00 0.00 +0.321 A ATOM 29 N LIG 1 -5.962 -0.563 -1.903 0.00 0.00 -0.158 NA ATOM 30 C LIG 1 -4.661 -0.769 -1.604 0.00 0.00 +0.247 A ATOM 31 C LIG 1 -3.851 0.211 -1.067 0.00 0.00 +0.145 A ATOM 32 C LIG 1 -4.442 1.443 -0.899 0.00 0.00 +0.149 A ATOM 33 N LIG 1 -5.734 1.697 -1.186 0.00 0.00 -0.201 NA BRANCH 28 35 ATOM 34 C LIG 1 -8.229 2.160 -1.808 0.00 0.00 +0.280 C ATOM 35 O LIG 1 -7.768 0.831 -2.003 0.00 0.00 -0.466 OA ENDBRANCH 28 35 BRANCH 30 36 ATOM 36 O LIG 1 -4.172 -2.054 -1.713 0.00 0.00 -0.478 OA ATOM 37 C LIG 1 -4.974 -2.901 -2.529 0.00 0.00 +0.279 C ENDBRANCH 30 36 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 -2.260 1.151 1.508 0.00 0.00 +0.032 C ATOM 39 C LIG 1 -1.550 2.457 1.858 0.00 0.00 +0.014 C ATOM 40 C LIG 1 -2.240 0.171 2.682 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 6