REMARK Name = BDB010621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.121 0.697 -1.045 0.00 0.00 -0.308 N ATOM 2 C LIG 1 0.034 1.918 -0.409 0.00 0.00 +0.115 A ATOM 3 C LIG 1 1.358 2.245 -0.145 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.757 3.349 0.507 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 0.729 4.113 0.899 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -0.582 3.902 0.682 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 2.220 1.323 -0.647 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -0.961 2.799 -0.001 0.00 0.00 +0.101 A ATOM 9 C LIG 1 1.465 0.384 -1.162 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 1.102 5.330 1.654 0.00 0.00 +0.220 A ATOM 11 N LIG 1 2.400 5.591 1.880 0.00 0.00 -0.269 N ATOM 12 H LIG 1 3.193 5.041 1.590 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 2.452 6.734 2.576 0.00 0.00 +0.440 A ATOM 14 O LIG 1 3.465 7.288 2.969 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 1.168 7.178 2.777 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.306 6.220 2.151 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.388 2.674 -0.250 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -2.920 2.869 -1.529 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -4.287 2.745 -1.697 0.00 0.00 +0.130 A ATOM 20 CL LIG 1 -5.000 2.930 -3.245 0.00 0.00 -0.062 Cl ATOM 21 N LIG 1 -5.155 2.457 -0.709 0.00 0.00 -0.244 NA ATOM 22 C LIG 1 -4.632 2.318 0.525 0.00 0.00 +0.113 A ATOM 23 C LIG 1 -3.277 2.419 0.801 0.00 0.00 +0.030 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 1.882 -0.754 -1.790 0.00 0.00 -0.289 N ATOM 25 C LIG 1 2.940 -1.562 -1.082 0.00 0.00 +0.132 C ATOM 26 C LIG 1 4.351 -1.136 -1.558 0.00 0.00 +0.187 C ATOM 27 O LIG 1 4.571 -1.403 -2.960 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 3.355 -1.447 -3.721 0.00 0.00 +0.179 C ATOM 29 C LIG 1 2.286 -0.472 -3.207 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 2.763 -1.669 0.430 0.00 0.00 -0.025 A ATOM 31 C LIG 1 3.371 -0.772 1.323 0.00 0.00 +0.005 A ATOM 32 C LIG 1 3.196 -0.903 2.703 0.00 0.00 +0.000 A ATOM 33 C LIG 1 2.415 -1.936 3.213 0.00 0.00 +0.000 A ATOM 34 C LIG 1 1.806 -2.837 2.345 0.00 0.00 +0.000 A ATOM 35 C LIG 1 1.975 -2.702 0.965 0.00 0.00 +0.005 A ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 36 ATOM 36 C LIG 1 -0.959 -0.139 -1.536 0.00 0.00 +0.128 C BRANCH 36 41 ATOM 37 C LIG 1 -3.444 -4.420 1.601 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -3.136 -3.154 0.802 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -2.659 -3.508 -0.611 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -2.304 -2.258 -1.413 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -1.253 -1.394 -0.695 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -1.726 -1.050 0.725 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.091 -2.299 1.526 0.00 0.00 +0.003 C ENDBRANCH 36 41 ENDBRANCH 1 36 TORSDOF 6