REMARK Name = BDB040111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.031 0.505 -0.450 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.076 1.136 0.118 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.197 1.813 1.123 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.218 0.842 -0.760 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.537 1.232 -0.624 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.456 0.806 -1.595 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.009 0.008 -2.675 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.659 -0.378 -2.803 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.775 0.056 -1.818 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.692 -0.194 -1.674 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.749 1.195 1.807 0.00 0.00 +0.128 A ATOM 12 N LIG 1 2.524 1.175 1.256 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 2.331 0.526 0.097 0.00 0.00 +0.130 A ATOM 14 C LIG 1 3.388 -0.120 -0.544 0.00 0.00 +0.048 A ATOM 15 C LIG 1 4.689 -0.103 -0.003 0.00 0.00 -0.034 A ATOM 16 C LIG 1 4.838 0.581 1.214 0.00 0.00 +0.048 A BRANCH 11 18 ATOM 17 C LIG 1 4.850 2.037 3.867 0.00 0.00 +0.242 C ATOM 18 N LIG 1 3.794 1.890 3.014 0.00 0.00 -0.267 N ATOM 19 H LIG 1 2.886 2.263 3.258 0.00 0.00 +0.157 HD ATOM 20 O LIG 1 5.961 1.528 3.762 0.00 0.00 -0.270 OA BRANCH 17 22 ATOM 21 C LIG 1 3.661 3.850 5.149 0.00 0.00 +0.013 C ATOM 22 C LIG 1 4.561 2.860 5.075 0.00 0.00 +0.060 C ENDBRANCH 17 22 ENDBRANCH 11 18 BRANCH 15 23 ATOM 23 C LIG 1 5.939 -0.857 -0.717 0.00 0.00 +0.003 C ATOM 24 C LIG 1 5.981 -0.748 -2.287 0.00 0.00 +0.012 C ATOM 25 C LIG 1 7.480 -0.420 -2.207 0.00 0.00 +0.002 C ATOM 26 C LIG 1 7.283 -0.039 -0.732 0.00 0.00 +0.012 C BRANCH 23 27 ATOM 27 C LIG 1 5.997 -2.284 -0.117 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 7.088 -3.174 -0.601 0.00 0.00 +0.134 A ATOM 29 N LIG 1 8.203 -3.531 0.114 0.00 0.00 -0.320 N ATOM 30 C LIG 1 8.545 -3.159 1.460 0.00 0.00 +0.151 C ATOM 31 C LIG 1 8.925 -4.353 -0.695 0.00 0.00 +0.224 A ATOM 32 N LIG 1 8.292 -4.514 -1.832 0.00 0.00 -0.138 NA ATOM 33 N LIG 1 7.130 -3.784 -1.769 0.00 0.00 -0.135 NA ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 15 23 ENDBRANCH 1 13 BRANCH 8 34 ATOM 34 C LIG 1 -1.186 -1.236 -3.944 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -0.720 -2.442 -3.519 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -2.148 -1.504 -4.867 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -0.157 -0.662 -4.626 0.00 0.00 -0.166 F ENDBRANCH 8 34 BRANCH 6 38 ATOM 38 C LIG 1 -4.916 1.208 -1.489 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 N LIG 1 -5.532 0.783 -0.232 0.00 0.00 -0.293 NA ATOM 40 C LIG 1 -6.762 1.539 0.127 0.00 0.00 +0.074 C ATOM 41 C LIG 1 -7.345 1.014 1.480 0.00 0.00 +0.103 C ATOM 42 N LIG 1 -7.595 -0.438 1.492 0.00 0.00 -0.303 NA ATOM 43 C LIG 1 -8.132 -0.861 2.783 0.00 0.00 +0.105 C ATOM 44 C LIG 1 -6.328 -1.133 1.206 0.00 0.00 +0.099 C ATOM 45 C LIG 1 -5.691 -0.677 -0.125 0.00 0.00 +0.100 C BRANCH 40 46 ATOM 46 C LIG 1 -7.833 1.751 -1.001 0.00 0.00 +0.001 C ATOM 47 C LIG 1 -8.507 0.493 -1.548 0.00 0.00 +0.009 C ATOM 48 C LIG 1 -8.921 2.745 -0.565 0.00 0.00 +0.009 C ENDBRANCH 40 46 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 10