REMARK Name = BDB058969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.253 -1.173 0.390 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.651 -0.667 1.622 0.00 0.00 +0.127 C ATOM 3 C LIG 1 0.851 -0.999 1.672 0.00 0.00 +0.127 C ATOM 4 N LIG 1 1.145 -2.424 1.458 0.00 0.00 -0.294 N ATOM 5 C LIG 1 2.394 -3.006 1.632 0.00 0.00 +0.249 C ATOM 6 O LIG 1 2.656 -4.171 1.339 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 0.062 -3.229 0.886 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -0.779 -2.454 -0.146 0.00 0.00 +0.127 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.496 -2.177 2.139 0.00 0.00 +0.072 A ATOM 10 C LIG 1 3.553 -1.815 3.480 0.00 0.00 +0.135 A ATOM 11 F LIG 1 2.589 -2.186 4.335 0.00 0.00 -0.205 F ATOM 12 C LIG 1 4.607 -1.039 3.951 0.00 0.00 +0.039 A ATOM 13 C LIG 1 5.618 -0.636 3.074 0.00 0.00 +0.007 A ATOM 14 C LIG 1 5.587 -1.021 1.724 0.00 0.00 -0.041 A ATOM 15 C LIG 1 4.516 -1.800 1.260 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 6.679 -0.586 0.773 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 6.350 0.635 -0.081 0.00 0.00 +0.074 A ATOM 18 C LIG 1 7.376 1.113 -1.046 0.00 0.00 +0.011 A ATOM 19 C LIG 1 7.061 2.230 -1.817 0.00 0.00 +0.050 A ATOM 20 C LIG 1 7.979 2.738 -2.746 0.00 0.00 +0.014 A ATOM 21 C LIG 1 9.220 2.122 -2.902 0.00 0.00 +0.001 A ATOM 22 C LIG 1 9.541 1.003 -2.134 0.00 0.00 +0.001 A ATOM 23 C LIG 1 5.749 2.873 -1.646 0.00 0.00 +0.272 A ATOM 24 O LIG 1 5.428 3.856 -2.303 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 4.917 2.305 -0.714 0.00 0.00 -0.242 N ATOM 26 H LIG 1 4.006 2.734 -0.582 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 8.624 0.497 -1.207 0.00 0.00 +0.010 A ATOM 28 N LIG 1 5.194 1.219 0.056 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 9 BRANCH 1 31 ATOM 29 C LIG 1 -4.309 0.568 0.383 0.00 0.00 +0.169 A ATOM 30 N LIG 1 -3.103 0.183 0.784 0.00 0.00 -0.194 NA ATOM 31 C LIG 1 -2.514 -0.740 0.036 0.00 0.00 +0.223 A ATOM 32 N LIG 1 -3.084 -1.251 -1.049 0.00 0.00 -0.181 NA ATOM 33 C LIG 1 -4.297 -0.820 -1.385 0.00 0.00 +0.223 A ATOM 34 N LIG 1 -4.951 0.091 -0.674 0.00 0.00 -0.194 NA BRANCH 29 38 ATOM 35 C LIG 1 -6.273 3.304 2.967 0.00 0.00 +0.117 A ATOM 36 N LIG 1 -5.473 2.361 3.473 0.00 0.00 -0.240 NA ATOM 37 C LIG 1 -4.866 1.523 2.595 0.00 0.00 +0.125 A ATOM 38 C LIG 1 -5.003 1.563 1.206 0.00 0.00 +0.049 A ATOM 39 C LIG 1 -5.826 2.589 0.701 0.00 0.00 +0.070 A ATOM 40 C LIG 1 -6.471 3.455 1.606 0.00 0.00 +0.056 A BRANCH 39 41 ATOM 41 C LIG 1 -6.032 2.810 -0.777 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -6.926 1.946 -1.329 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -6.530 4.054 -1.053 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.889 2.723 -1.512 0.00 0.00 -0.166 F ENDBRANCH 39 41 BRANCH 35 45 ATOM 45 N LIG 1 -6.875 4.167 3.874 0.00 0.00 -0.343 N ATOM 46 H LIG 1 -7.881 4.207 3.755 0.00 0.00 +0.144 HD ATOM 47 H LIG 1 -6.620 3.847 4.806 0.00 0.00 +0.144 HD ENDBRANCH 35 45 ENDBRANCH 29 38 BRANCH 33 48 ATOM 48 N LIG 1 -4.923 -1.386 -2.501 0.00 0.00 -0.295 N ATOM 49 C LIG 1 -6.031 -0.585 -3.048 0.00 0.00 +0.136 C ATOM 50 C LIG 1 -6.700 -1.332 -4.212 0.00 0.00 +0.179 C ATOM 51 O LIG 1 -5.748 -1.692 -5.225 0.00 0.00 -0.377 OA ATOM 52 C LIG 1 -4.746 -2.555 -4.668 0.00 0.00 +0.179 C ATOM 53 C LIG 1 -3.981 -1.871 -3.524 0.00 0.00 +0.136 C ENDBRANCH 33 48 ENDBRANCH 1 31 TORSDOF 8