REMARK Name = BDB053833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.330 -2.346 1.922 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -1.252 -1.286 1.980 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -1.734 -0.896 3.050 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -1.744 -0.643 0.669 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -1.565 0.899 0.669 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -2.562 1.580 1.632 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -3.924 0.883 1.706 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -4.187 0.042 0.542 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -5.127 -0.351 0.611 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -3.214 -1.055 0.454 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -1.597 1.438 -0.784 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -2.654 2.201 -1.307 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -2.620 2.660 -2.624 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -3.643 3.391 -3.089 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -1.542 2.369 -3.448 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -1.512 2.820 -4.709 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -0.485 1.612 -2.969 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -0.516 1.153 -1.649 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -0.244 1.218 1.150 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -0.069 2.156 0.940 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 0.253 -2.949 3.120 0.00 0.00 +0.077 C ATOM 22 C LIG 1 0.423 -2.257 4.444 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -0.579 -3.371 4.300 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 0.162 -2.920 0.657 0.00 0.00 +0.145 C BRANCH 24 32 ATOM 25 N LIG 1 2.887 -0.569 -0.214 0.00 0.00 -0.337 N ATOM 26 C LIG 1 2.735 -1.193 -1.436 0.00 0.00 +0.053 A ATOM 27 C LIG 1 1.736 -2.160 -1.274 0.00 0.00 +0.040 A ATOM 28 C LIG 1 1.367 -2.932 -2.394 0.00 0.00 +0.133 A ATOM 29 C LIG 1 1.984 -2.734 -3.628 0.00 0.00 +0.039 A ATOM 30 C LIG 1 2.969 -1.762 -3.765 0.00 0.00 +0.005 A ATOM 31 F LIG 1 0.409 -3.864 -2.285 0.00 0.00 -0.205 F ATOM 32 C LIG 1 1.279 -2.101 0.082 0.00 0.00 -0.002 A ATOM 33 C LIG 1 3.360 -0.974 -2.676 0.00 0.00 +0.026 A ATOM 34 C LIG 1 2.051 -1.141 0.711 0.00 0.00 +0.092 A BRANCH 25 35 ATOM 35 C LIG 1 3.770 0.555 0.070 0.00 0.00 +0.220 C BRANCH 35 39 ATOM 36 C LIG 1 1.871 4.585 -2.072 0.00 0.00 +0.091 C ATOM 37 C LIG 1 2.245 3.550 -1.091 0.00 0.00 +0.169 A ATOM 38 N LIG 1 3.061 2.493 -1.404 0.00 0.00 -0.195 NA ATOM 39 C LIG 1 3.096 1.827 -0.269 0.00 0.00 +0.247 A ATOM 40 O LIG 1 2.385 2.428 0.730 0.00 0.00 -0.336 OA ATOM 41 N LIG 1 1.806 3.570 0.175 0.00 0.00 -0.062 NA ENDBRANCH 35 39 ENDBRANCH 25 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 8