REMARK Name = BDB061417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.167 -1.254 0.858 0.00 0.00 +0.190 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.707 -2.487 0.150 0.00 0.00 -0.018 A ATOM 3 C LIG 1 -0.743 -2.569 -1.252 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.244 -3.709 -1.883 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -1.701 -4.784 -1.123 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.649 -4.725 0.268 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -1.151 -3.586 0.902 0.00 0.00 +0.006 A ENDBRANCH 1 2 BRANCH 1 9 ATOM 8 C LIG 1 2.058 -1.782 1.798 0.00 0.00 +0.250 C ATOM 9 N LIG 1 1.282 -1.249 0.810 0.00 0.00 -0.296 N ATOM 10 H LIG 1 1.724 -0.836 -0.013 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.577 -2.275 2.817 0.00 0.00 -0.270 OA BRANCH 8 17 ATOM 12 C LIG 1 7.862 -1.670 1.242 0.00 0.00 +0.063 C ATOM 13 C LIG 1 6.360 -1.676 1.333 0.00 0.00 +0.019 A ATOM 14 N LIG 1 5.578 -1.215 0.267 0.00 0.00 -0.308 N ATOM 15 C LIG 1 4.173 -1.216 0.321 0.00 0.00 +0.264 A ATOM 16 O LIG 1 3.467 -0.816 -0.607 0.00 0.00 -0.267 OA ATOM 17 C LIG 1 3.535 -1.723 1.574 0.00 0.00 +0.101 A ATOM 18 C LIG 1 4.330 -2.156 2.565 0.00 0.00 +0.020 A ATOM 19 C LIG 1 5.761 -2.134 2.445 0.00 0.00 +0.022 A BRANCH 14 20 ATOM 20 C LIG 1 6.188 -0.708 -0.970 0.00 0.00 +0.160 C BRANCH 20 21 ATOM 21 C LIG 1 6.694 0.717 -0.864 0.00 0.00 -0.025 A ATOM 22 C LIG 1 5.849 1.758 -0.443 0.00 0.00 +0.046 A ATOM 23 C LIG 1 6.329 3.063 -0.368 0.00 0.00 +0.159 A ATOM 24 F LIG 1 5.511 4.041 0.044 0.00 0.00 -0.202 F ATOM 25 C LIG 1 7.640 3.352 -0.719 0.00 0.00 +0.158 A ATOM 26 F LIG 1 8.100 4.608 -0.646 0.00 0.00 -0.202 F ATOM 27 C LIG 1 8.489 2.341 -1.155 0.00 0.00 +0.041 A ATOM 28 C LIG 1 8.016 1.028 -1.233 0.00 0.00 +0.008 A ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 8 17 ENDBRANCH 1 9 BRANCH 1 29 ATOM 29 C LIG 1 -0.737 0.066 0.268 0.00 0.00 +0.242 C ATOM 30 N LIG 1 -2.118 0.163 0.404 0.00 0.00 -0.284 N ATOM 31 H LIG 1 -2.586 -0.656 0.775 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -0.006 0.906 -0.255 0.00 0.00 -0.273 OA BRANCH 30 33 ATOM 33 C LIG 1 -2.953 1.227 0.003 0.00 0.00 +0.034 A ATOM 34 C LIG 1 -4.337 1.041 0.172 0.00 0.00 +0.033 A ATOM 35 C LIG 1 -5.202 2.058 -0.207 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -6.670 2.205 -0.184 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -6.968 3.578 -0.746 0.00 0.00 +0.249 C ATOM 38 N LIG 1 -5.728 4.116 -1.058 0.00 0.00 -0.281 N ATOM 39 H LIG 1 -5.624 5.039 -1.451 0.00 0.00 +0.155 HD ATOM 40 O LIG 1 -8.036 4.135 -0.894 0.00 0.00 -0.270 OA ATOM 41 C LIG 1 -7.504 1.263 0.286 0.00 0.00 +0.041 C ATOM 42 C LIG 1 -4.697 3.241 -0.746 0.00 0.00 +0.042 A ATOM 43 C LIG 1 -3.348 3.458 -0.920 0.00 0.00 +0.026 A ATOM 44 C LIG 1 -2.473 2.435 -0.537 0.00 0.00 +0.025 A BRANCH 41 45 ATOM 45 C LIG 1 -8.916 1.333 0.301 0.00 0.00 +0.059 A ATOM 46 N LIG 1 -9.595 0.649 1.284 0.00 0.00 -0.345 N ATOM 47 H LIG 1 -9.187 0.118 2.039 0.00 0.00 +0.167 HD ATOM 48 C LIG 1 -10.934 0.827 1.081 0.00 0.00 +0.196 A ATOM 49 N LIG 1 -11.163 1.570 0.027 0.00 0.00 -0.244 NA ATOM 50 C LIG 1 -9.920 1.899 -0.460 0.00 0.00 +0.138 A ENDBRANCH 41 45 ENDBRANCH 30 33 ENDBRANCH 1 29 TORSDOF 8