REMARK Name = BDB028080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.367 -0.547 -0.088 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.782 -1.337 -0.088 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.998 -2.466 -0.489 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.840 -0.534 0.540 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.163 -0.872 0.759 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.990 0.081 1.367 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.452 1.338 1.739 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.102 1.666 1.511 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.308 0.700 0.901 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.138 0.749 0.522 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 2.872 -2.554 -1.716 0.00 0.00 +0.121 A ATOM 12 N LIG 1 1.700 -2.151 -1.208 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 1.608 -0.941 -0.631 0.00 0.00 +0.130 A ATOM 14 C LIG 1 2.716 -0.094 -0.572 0.00 0.00 +0.048 A ATOM 15 C LIG 1 3.958 -0.475 -1.117 0.00 0.00 -0.030 A ATOM 16 C LIG 1 4.005 -1.753 -1.690 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 5.234 0.499 -1.060 0.00 0.00 +0.049 C ATOM 18 C LIG 1 6.220 0.459 -2.268 0.00 0.00 +0.174 C ATOM 19 O LIG 1 6.285 1.908 -2.295 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.013 1.957 -1.589 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 5.969 0.301 0.285 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 6.404 1.550 0.965 0.00 0.00 +0.134 A ATOM 23 N LIG 1 7.618 2.172 0.831 0.00 0.00 -0.320 N ATOM 24 C LIG 1 8.750 1.777 0.037 0.00 0.00 +0.151 C ATOM 25 C LIG 1 7.557 3.288 1.609 0.00 0.00 +0.224 A ATOM 26 N LIG 1 6.387 3.350 2.199 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 5.661 2.256 1.796 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 N LIG 1 2.867 -3.819 -2.304 0.00 0.00 -0.329 N ATOM 29 H LIG 1 1.887 -4.100 -2.195 0.00 0.00 +0.147 HD BRANCH 28 31 ATOM 30 C LIG 1 4.863 -5.189 -2.616 0.00 0.00 +0.024 C ATOM 31 C LIG 1 3.745 -4.795 -1.664 0.00 0.00 +0.099 C ENDBRANCH 28 31 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 -1.536 3.004 1.899 0.00 0.00 +0.418 C ATOM 33 F LIG 1 -1.060 3.690 0.824 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -2.427 3.828 2.511 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -0.483 2.883 2.754 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 -5.454 -0.225 1.621 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 N LIG 1 -6.364 0.696 0.922 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 -7.749 0.559 1.405 0.00 0.00 +0.088 C ATOM 39 C LIG 1 -8.668 -0.218 0.452 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -10.066 -0.388 1.043 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -8.737 0.480 -0.915 0.00 0.00 +0.006 C ATOM 42 C LIG 1 -7.432 1.193 -1.269 0.00 0.00 +0.016 C ATOM 43 C LIG 1 -6.240 0.576 -0.542 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 9