REMARK Name = BDB016804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.389 0.411 -1.200 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -1.672 0.422 0.011 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.363 0.291 -0.341 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.986 0.248 0.265 0.00 0.00 +0.161 C ATOM 5 N LIG 1 1.826 0.241 -0.982 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.037 0.227 -2.168 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.377 0.224 -3.340 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.325 0.269 -1.698 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.560 0.358 -2.240 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.255 0.304 -0.955 0.00 0.00 +0.039 A ATOM 11 C LIG 1 3.938 0.628 0.234 0.00 0.00 +0.037 A ATOM 12 C LIG 1 5.346 0.674 0.248 0.00 0.00 +0.046 A ATOM 13 C LIG 1 6.037 0.407 -0.917 0.00 0.00 +0.170 A ATOM 14 O LIG 1 7.372 0.512 -0.677 0.00 0.00 -0.354 OA ATOM 15 N LIG 1 7.584 0.851 0.649 0.00 0.00 -0.082 NA ATOM 16 C LIG 1 5.434 0.085 -2.130 0.00 0.00 -0.003 A ATOM 17 C LIG 1 6.186 -0.210 -3.390 0.00 0.00 +0.048 C ATOM 18 C LIG 1 6.365 0.944 1.197 0.00 0.00 +0.088 A ATOM 19 C LIG 1 6.216 1.295 2.627 0.00 0.00 +0.070 C ATOM 20 C LIG 1 4.021 0.042 -2.106 0.00 0.00 +0.030 A ENDBRANCH 5 10 BRANCH 4 21 ATOM 21 C LIG 1 1.217 -0.977 1.134 0.00 0.00 -0.021 A ATOM 22 C LIG 1 1.107 -2.281 0.616 0.00 0.00 +0.007 A ATOM 23 C LIG 1 1.330 -3.395 1.428 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.668 -3.220 2.767 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 1.940 -4.590 3.769 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 1.784 -1.939 3.301 0.00 0.00 +0.020 A ATOM 27 C LIG 1 1.560 -0.824 2.490 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 31 ATOM 28 C LIG 1 -6.500 0.883 -1.740 0.00 0.00 +0.321 A ATOM 29 N LIG 1 -6.116 -0.126 -0.950 0.00 0.00 -0.159 NA ATOM 30 C LIG 1 -4.787 -0.288 -0.794 0.00 0.00 +0.231 A ATOM 31 C LIG 1 -3.834 0.543 -1.357 0.00 0.00 +0.097 A ATOM 32 C LIG 1 -4.355 1.530 -2.168 0.00 0.00 +0.133 A ATOM 33 N LIG 1 -5.675 1.736 -2.366 0.00 0.00 -0.202 NA BRANCH 28 35 ATOM 34 C LIG 1 -8.233 2.029 -2.803 0.00 0.00 +0.280 C ATOM 35 O LIG 1 -7.864 1.022 -1.871 0.00 0.00 -0.466 OA ENDBRANCH 28 35 BRANCH 30 36 ATOM 36 O LIG 1 -4.341 -1.340 -0.015 0.00 0.00 -0.479 OA ATOM 37 C LIG 1 -5.376 -2.240 0.373 0.00 0.00 +0.279 C ENDBRANCH 30 36 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 -2.229 0.673 1.337 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -1.607 1.899 2.010 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -2.169 -0.550 2.250 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6