REMARK Name = BDB041787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.827 0.867 0.615 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -4.127 0.271 1.174 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -5.299 0.211 0.153 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -6.210 -0.608 0.337 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.383 1.196 -0.857 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.310 2.098 -0.981 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.143 3.208 -1.818 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.188 4.040 -1.314 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.501 3.269 -0.473 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.151 2.047 -0.230 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.393 1.077 2.674 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.567 0.707 1.718 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.843 1.299 1.692 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -2.159 2.252 2.673 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.216 2.621 3.632 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.051 2.039 3.631 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.759 0.435 2.701 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.168 1.486 0.975 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.389 0.440 1.403 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.239 -0.345 0.787 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.465 2.462 1.649 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 2.952 1.065 -2.864 0.00 0.00 +0.035 C ATOM 23 C LIG 1 2.718 1.190 -1.392 0.00 0.00 -0.020 C ATOM 24 C LIG 1 3.652 1.327 -0.428 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 5.139 1.470 -0.597 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 5.885 0.274 -0.179 0.00 0.00 -0.296 NA ATOM 27 C LIG 1 7.318 0.584 0.006 0.00 0.00 +0.100 C ATOM 28 C LIG 1 8.283 -0.632 -0.111 0.00 0.00 +0.100 C ATOM 29 N LIG 1 7.633 -1.891 0.275 0.00 0.00 -0.293 NA ATOM 30 C LIG 1 6.436 -2.141 -0.555 0.00 0.00 +0.100 C ATOM 31 C LIG 1 5.725 -0.867 -1.087 0.00 0.00 +0.100 C BRANCH 29 32 ATOM 32 C LIG 1 8.470 -3.109 0.326 0.00 0.00 +0.108 C ATOM 33 C LIG 1 9.761 -2.919 1.139 0.00 0.00 +0.181 C ATOM 34 O LIG 1 10.546 -2.772 -0.080 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 9.429 -3.279 -0.863 0.00 0.00 +0.181 C ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 36 ATOM 36 C LIG 1 -4.669 3.495 -3.103 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -4.782 4.828 -3.522 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -5.277 5.121 -4.795 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -5.638 4.090 -5.659 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.480 2.761 -5.264 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -4.984 2.463 -3.992 0.00 0.00 +0.028 A ENDBRANCH 7 36 BRANCH 2 42 ATOM 42 N LIG 1 -3.985 -1.033 1.836 0.00 0.00 -0.297 N ATOM 43 H LIG 1 -4.646 -1.252 2.577 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -3.450 -2.145 1.200 0.00 0.00 +0.282 C ATOM 45 O LIG 1 -2.837 -2.082 0.140 0.00 0.00 -0.267 OA BRANCH 44 46 ATOM 46 C LIG 1 -3.721 -3.458 1.905 0.00 0.00 +0.216 A ATOM 47 N LIG 1 -4.434 -3.385 3.054 0.00 0.00 -0.219 NA ATOM 48 C LIG 1 -4.707 -4.565 3.671 0.00 0.00 +0.147 A ATOM 49 C LIG 1 -4.276 -5.777 3.150 0.00 0.00 +0.052 A ATOM 50 C LIG 1 -3.549 -5.729 1.982 0.00 0.00 +0.115 A ATOM 51 N LIG 1 -3.255 -4.587 1.339 0.00 0.00 -0.232 NA BRANCH 48 52 ATOM 52 C LIG 1 -5.530 -4.567 4.949 0.00 0.00 +0.434 C ATOM 53 F LIG 1 -6.751 -5.146 4.777 0.00 0.00 -0.164 F ATOM 54 F LIG 1 -5.769 -3.325 5.457 0.00 0.00 -0.164 F ATOM 55 F LIG 1 -4.928 -5.270 5.952 0.00 0.00 -0.164 F ENDBRANCH 48 52 ENDBRANCH 44 46 ENDBRANCH 2 42 BRANCH 5 56 ATOM 56 C LIG 1 -6.699 1.356 -1.486 0.00 0.00 +0.112 C ATOM 57 C LIG 1 -7.081 0.216 -2.425 0.00 0.00 +0.025 C ENDBRANCH 5 56 TORSDOF 12