REMARK Name = BDB039553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.845 -1.939 -1.057 0.00 0.00 -0.293 NA ATOM 2 C LIG 1 -2.637 -2.451 0.322 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -1.326 -3.233 0.523 0.00 0.00 +0.274 C ATOM 4 F LIG 1 -1.597 -4.563 0.345 0.00 0.00 -0.203 F ATOM 5 F LIG 1 -0.909 -3.114 1.808 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -0.228 -2.841 -0.460 0.00 0.00 +0.098 C ATOM 7 C LIG 1 0.485 -1.537 -0.216 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -0.017 -0.258 0.044 0.00 0.00 +0.009 A ATOM 9 C LIG 1 0.876 0.814 0.168 0.00 0.00 +0.014 A ATOM 10 C LIG 1 2.232 0.556 0.005 0.00 0.00 +0.045 A ATOM 11 C LIG 1 3.366 1.485 0.069 0.00 0.00 +0.248 C ATOM 12 O LIG 1 3.280 2.662 0.361 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 4.504 0.754 -0.245 0.00 0.00 -0.281 N ATOM 14 C LIG 1 4.218 -0.672 -0.363 0.00 0.00 +0.148 C ATOM 15 C LIG 1 2.739 -0.711 -0.263 0.00 0.00 +0.024 A ATOM 16 C LIG 1 1.857 -1.749 -0.362 0.00 0.00 +0.130 A ATOM 17 O LIG 1 2.194 -3.046 -0.630 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 0.995 -3.765 -0.257 0.00 0.00 +0.246 C ATOM 19 C LIG 1 -0.749 -2.911 -1.922 0.00 0.00 +0.036 C ATOM 20 C LIG 1 -2.282 -2.865 -2.039 0.00 0.00 +0.086 C ENDROOT BRANCH 13 21 ATOM 21 C LIG 1 5.868 1.242 -0.080 0.00 0.00 +0.163 C ATOM 22 C LIG 1 6.268 1.286 1.403 0.00 0.00 +0.240 C ATOM 23 O LIG 1 5.833 0.506 2.249 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 7.255 2.187 1.734 0.00 0.00 -0.255 N ATOM 25 H LIG 1 7.541 2.190 2.703 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 7.968 3.003 0.893 0.00 0.00 +0.219 C ATOM 27 O LIG 1 8.920 3.660 1.306 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 7.582 2.977 -0.568 0.00 0.00 +0.098 C ATOM 29 C LIG 1 6.121 2.594 -0.745 0.00 0.00 +0.041 C ENDBRANCH 13 21 BRANCH 1 30 ATOM 30 C LIG 1 -4.263 -1.656 -1.326 0.00 0.00 +0.119 C BRANCH 30 36 ATOM 31 C LIG 1 -6.967 3.088 2.674 0.00 0.00 +0.173 C ATOM 32 N LIG 1 -6.002 2.817 1.636 0.00 0.00 -0.267 N ATOM 33 C LIG 1 -5.755 1.599 1.047 0.00 0.00 +0.069 A ATOM 34 C LIG 1 -4.752 1.846 0.115 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -4.262 0.786 -0.668 0.00 0.00 +0.016 A ATOM 36 C LIG 1 -4.794 -0.507 -0.494 0.00 0.00 -0.033 A ATOM 37 C LIG 1 -5.806 -0.719 0.453 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -4.486 3.227 0.232 0.00 0.00 +0.143 A ATOM 39 C LIG 1 -6.306 0.326 1.240 0.00 0.00 +0.028 A ATOM 40 N LIG 1 -5.247 3.824 1.152 0.00 0.00 -0.179 NA ENDBRANCH 30 36 ENDBRANCH 1 30 TORSDOF 3