REMARK Name = BDB005807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.343 0.346 -0.342 0.00 0.00 -0.307 N ATOM 2 C LIG 1 1.397 -0.551 -0.169 0.00 0.00 +0.097 A ATOM 3 C LIG 1 2.131 0.005 0.875 0.00 0.00 +0.095 A ATOM 4 C LIG 1 3.210 -0.675 1.438 0.00 0.00 +0.061 A ATOM 5 C LIG 1 3.498 -1.907 0.884 0.00 0.00 +0.112 A ATOM 6 N LIG 1 2.821 -2.438 -0.161 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 1.662 1.242 1.206 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 1.780 -1.775 -0.730 0.00 0.00 +0.099 A ATOM 9 C LIG 1 0.665 1.481 0.387 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 4.608 -2.746 1.401 0.00 0.00 +0.201 A ATOM 11 N LIG 1 5.484 -2.280 2.307 0.00 0.00 -0.270 N ATOM 12 H LIG 1 5.568 -1.376 2.735 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 6.358 -3.269 2.547 0.00 0.00 +0.440 A ATOM 14 O LIG 1 7.309 -3.203 3.308 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 6.004 -4.357 1.795 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 4.848 -3.968 1.050 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 1.211 -2.395 -1.916 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.211 -1.752 -3.163 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.649 -2.383 -4.269 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.619 -1.598 -5.794 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.105 -3.647 -4.105 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.096 -4.311 -2.926 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.666 -3.679 -1.869 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 0.011 2.666 0.259 0.00 0.00 -0.296 N ATOM 25 C LIG 1 0.498 3.642 -0.771 0.00 0.00 +0.076 C ATOM 26 C LIG 1 1.864 3.345 -1.383 0.00 0.00 +0.028 C ATOM 27 C LIG 1 0.498 5.015 -0.074 0.00 0.00 +0.055 C ATOM 28 C LIG 1 -0.490 4.837 1.061 0.00 0.00 +0.134 C ATOM 29 C LIG 1 -0.164 3.419 1.530 0.00 0.00 +0.139 C BRANCH 28 30 ATOM 30 O LIG 1 -1.827 4.922 0.563 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -2.013 4.070 0.125 0.00 0.00 +0.210 HD ENDBRANCH 28 30 ENDBRANCH 9 24 BRANCH 1 33 ATOM 32 C LIG 1 -1.321 1.098 -2.075 0.00 0.00 +0.031 C ATOM 33 C LIG 1 -0.920 0.059 -1.023 0.00 0.00 +0.091 C BRANCH 33 34 ATOM 34 C LIG 1 -2.116 -0.339 -0.100 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -2.581 0.729 0.892 0.00 0.00 +0.006 C ATOM 36 C LIG 1 -3.916 0.347 1.543 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -4.033 -1.143 1.917 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -5.018 -1.878 1.003 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -2.666 -1.830 1.934 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -1.882 -1.683 0.626 0.00 0.00 +0.006 C ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 6