REMARK Name = BDB040808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.937 -0.607 1.383 0.00 0.00 +0.401 C ATOM 2 N LIG 1 0.298 -0.180 1.768 0.00 0.00 -0.275 N ATOM 3 H LIG 1 0.508 0.782 1.536 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 -1.327 -1.763 1.430 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.379 -1.119 2.147 0.00 0.00 +0.111 C ATOM 6 C LIG 1 2.642 -0.446 2.719 0.00 0.00 +0.129 C ATOM 7 N LIG 1 3.166 -0.454 1.379 0.00 0.00 -0.326 N ATOM 8 C LIG 1 2.298 -1.532 0.980 0.00 0.00 +0.129 C BRANCH 7 9 ATOM 9 C LIG 1 4.504 -0.254 0.986 0.00 0.00 +0.035 A ATOM 10 C LIG 1 4.976 -0.742 -0.236 0.00 0.00 +0.062 A ATOM 11 C LIG 1 6.298 -0.527 -0.624 0.00 0.00 +0.132 A ATOM 12 F LIG 1 6.705 -1.008 -1.808 0.00 0.00 -0.205 F ATOM 13 C LIG 1 7.194 0.181 0.179 0.00 0.00 +0.035 A ATOM 14 C LIG 1 6.710 0.676 1.388 0.00 0.00 +0.132 A ATOM 15 F LIG 1 7.521 1.381 2.192 0.00 0.00 -0.205 F ATOM 16 C LIG 1 5.390 0.471 1.790 0.00 0.00 +0.062 A BRANCH 13 17 ATOM 17 C LIG 1 8.630 0.409 -0.233 0.00 0.00 +0.111 C ATOM 18 C LIG 1 9.372 -0.899 -0.504 0.00 0.00 +0.227 C ATOM 19 O LIG 1 9.175 -1.933 0.131 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 10.360 -0.856 -1.460 0.00 0.00 -0.256 N ATOM 21 H LIG 1 10.862 -1.720 -1.610 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 10.863 0.247 -2.102 0.00 0.00 +0.219 C ATOM 23 O LIG 1 11.863 0.169 -2.811 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 10.177 1.560 -1.819 0.00 0.00 +0.097 C ATOM 25 C LIG 1 8.719 1.345 -1.444 0.00 0.00 +0.027 C ENDBRANCH 13 17 ENDBRANCH 7 9 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 O LIG 1 -1.654 0.450 0.931 0.00 0.00 -0.444 OA BRANCH 26 29 ATOM 27 C LIG 1 -4.755 -0.138 -0.163 0.00 0.00 +0.058 C ATOM 28 C LIG 1 -4.155 -0.443 1.250 0.00 0.00 +0.064 C ATOM 29 C LIG 1 -2.951 0.149 0.470 0.00 0.00 +0.118 C ATOM 30 C LIG 1 -3.954 1.199 -0.095 0.00 0.00 +0.064 C ATOM 31 C LIG 1 -3.388 -0.741 -0.709 0.00 0.00 +0.064 C BRANCH 27 34 ATOM 32 C LIG 1 -7.118 1.377 0.572 0.00 0.00 +0.138 C ATOM 33 N LIG 1 -7.231 0.255 -0.356 0.00 0.00 -0.274 N ATOM 34 C LIG 1 -6.090 -0.478 -0.752 0.00 0.00 +0.226 C ATOM 35 O LIG 1 -6.125 -1.375 -1.609 0.00 0.00 -0.275 OA BRANCH 33 36 ATOM 36 C LIG 1 -8.531 0.004 -0.934 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -9.488 1.031 -1.025 0.00 0.00 +0.042 A ATOM 38 C LIG 1 -10.759 0.798 -1.575 0.00 0.00 +0.054 A ATOM 39 C LIG 1 -11.098 -0.472 -2.039 0.00 0.00 +0.019 A ATOM 40 C LIG 1 -10.168 -1.502 -1.951 0.00 0.00 +0.003 A ATOM 41 C LIG 1 -8.902 -1.264 -1.403 0.00 0.00 +0.023 A BRANCH 38 42 ATOM 42 C LIG 1 -11.706 1.871 -1.662 0.00 0.00 +0.099 C ATOM 43 N LIG 1 -12.466 2.746 -1.722 0.00 0.00 -0.191 NA ENDBRANCH 38 42 ENDBRANCH 33 36 ENDBRANCH 27 34 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8